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:9d59d334c2d83528 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC12CCC3c4ccc(=N)c(O)cc4CCC3C1CCC2O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should... | <SMILES> CC12CCC3c4ccc(C=CC(=O)O)cc4CCC3C1CCC2O </SMILES> | {"source_smiles": "CC12CCC3c4ccc(=N)c(O)cc4CCC3C1CCC2O", "properties": {"plogp": {"source": -4.06, "target": 0.49, "change": 4.55}, "qed": {"source": 0.69, "target": 0.81, "change": 0.12}, "drd2": {"source": 0.26, "target": 0.05, "change": -0.21}, "bbbp": {"source": 0.46, "target": 0.67, "change": 0.21}, "mutagenicity"... | bbbp+plogp+qed | CC12CCC3c4ccc(=N)c(O)cc4CCC3C1CCC2O | CC12CCC3c4ccc(C=CC(=O)O)cc4CCC3C1CCC2O | {
"plogp": {
"source": -4.06,
"target": 0.49,
"change": 4.55
},
"qed": {
"source": 0.69,
"target": 0.81,
"change": 0.12
},
"drd2": {
"source": 0.26,
"target": 0.05,
"change": -0.21
},
"bbbp": {
"source": 0.46,
"target": 0.67,
"change": 0.21
},
"mutagenic... | 4 | train | seen | CC12CCC3c4ccc(C=CC(=O)O)cc4CCC3C1CCC2O | bbbp+plogp+qed |
mumoinstruct:train:e16835f2dbeb8769 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCNCC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CC)c3c2F)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(C)CC3)c(F)c21 </SMILES> | {"source_smiles": "CCNCC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CC)c3c2F)C1", "properties": {"plogp": {"source": 0.09, "target": 1.35, "change": 1.26}, "qed": {"source": 0.81, "target": 0.92, "change": 0.11}, "drd2": {"source": 0.03, "target": 0.0, "change": -0.03}, "bbbp": {"source": 0.43, "target": 0.7, "change": 0.27}, "muta... | bbbp+plogp+qed | CCNCC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CC)c3c2F)C1 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(C)CC3)c(F)c21 | {
"plogp": {
"source": 0.09,
"target": 1.35,
"change": 1.26
},
"qed": {
"source": 0.81,
"target": 0.92,
"change": 0.11
},
"drd2": {
"source": 0.03,
"target": 0,
"change": -0.03
},
"bbbp": {
"source": 0.43,
"target": 0.7,
"change": 0.27
},
"mutagenicity":... | 4 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(C)CC3)c(F)c21 | bbbp+plogp+qed |
mumoinstruct:train:68957e2963251dbd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(c1cc(=O)[nH]c(N2CC[NH+](C)CC2)n1)n1ncc2ccccc2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> CC(C)Nc1nc(C(C)n2ncc3ccccc3c2=O)cc(=O)[nH]1 </SMILES> | {"source_smiles": "CC(c1cc(=O)[nH]c(N2CC[NH+](C)CC2)n1)n1ncc2ccccc2c1=O", "properties": {"plogp": {"source": -3.32, "target": -0.51, "change": 2.81}, "qed": {"source": 0.65, "target": 0.76, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.31, "target": 0.67, "change": 0.36}, ... | bbbp+plogp+qed | CC(c1cc(=O)[nH]c(N2CC[NH+](C)CC2)n1)n1ncc2ccccc2c1=O | CC(C)Nc1nc(C(C)n2ncc3ccccc3c2=O)cc(=O)[nH]1 | {
"plogp": {
"source": -3.32,
"target": -0.51,
"change": 2.81
},
"qed": {
"source": 0.65,
"target": 0.76,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.31,
"target": 0.67,
"change": 0.36
},
"mutagenicity": {
... | 1 | train | seen | CC(C)Nc1nc(C(C)n2ncc3ccccc3c2=O)cc(=O)[nH]1 | bbbp+plogp+qed |
mumoinstruct:train:837101a2a8aa00bc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)NCc2ccco2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> Cc1cc(C)cc(C(=O)OCC(=O)NCc2ccco2)c1 </SMILES> | {"source_smiles": "CN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)NCc2ccco2)cc1", "properties": {"plogp": {"source": 0.43, "target": 1.46, "change": 1.03}, "qed": {"source": 0.73, "target": 0.86, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.58, "target": 0.93, "change": 0.35}, "mutageni... | bbbp+plogp+qed | CN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)NCc2ccco2)cc1 | Cc1cc(C)cc(C(=O)OCC(=O)NCc2ccco2)c1 | {
"plogp": {
"source": 0.43,
"target": 1.46,
"change": 1.03
},
"qed": {
"source": 0.73,
"target": 0.86,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.58,
"target": 0.93,
"change": 0.35
},
"mutagenicity": {
... | 5 | train | seen | Cc1cc(C)cc(C(=O)OCC(=O)NCc2ccco2)c1 | bbbp+plogp+qed |
mumoinstruct:train:d09b739e324a5122 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)c1cccc(NC(=O)NCC(C)C[NH+]2CCCCC2)c1C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> COC(=O)c1cccc(NC(=O)NCC(C)C)c1C </SMILES> | {"source_smiles": "COC(=O)c1cccc(NC(=O)NCC(C)C[NH+]2CCCCC2)c1C", "properties": {"plogp": {"source": -1.25, "target": 1.73, "change": 2.98}, "qed": {"source": 0.68, "target": 0.82, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.73, "target": 0.98, "change": 0.25}, "mutagenic... | bbbp+plogp+qed | COC(=O)c1cccc(NC(=O)NCC(C)C[NH+]2CCCCC2)c1C | COC(=O)c1cccc(NC(=O)NCC(C)C)c1C | {
"plogp": {
"source": -1.25,
"target": 1.73,
"change": 2.98
},
"qed": {
"source": 0.68,
"target": 0.82,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.73,
"target": 0.98,
"change": 0.25
},
"mutagenicity": {
... | 5 | train | seen | COC(=O)c1cccc(NC(=O)NCC(C)C)c1C | bbbp+plogp+qed |
mumoinstruct:train:4a7bdf8870c268e0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CC(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)N(C)CC1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> Cn1c(C2CCOCC2)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O </SMILES> | {"source_smiles": "CN1CC(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)N(C)CC1=O", "properties": {"plogp": {"source": -1.68, "target": 0.23, "change": 1.91}, "qed": {"source": 0.74, "target": 0.86, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.67, "target": 0.9, "change": 0.23}, "m... | bbbp+plogp+qed | CN1CC(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)N(C)CC1=O | Cn1c(C2CCOCC2)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O | {
"plogp": {
"source": -1.68,
"target": 0.23,
"change": 1.91
},
"qed": {
"source": 0.74,
"target": 0.86,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.67,
"target": 0.9,
"change": 0.23
},
"mutagenicity": {
... | 1 | train | seen | Cn1c(C2CCOCC2)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O | bbbp+plogp+qed |
mumoinstruct:train:9b6776d9fa9e7340 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)C1(CNC(=O)NCc2ccc(-n3ccnc3)c(F)c2)CCOCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> CCC(CC)C(=O)NCc1ccc(-n2ccnc2)c(F)c1 </SMILES> | {"source_smiles": "C[NH+](C)C1(CNC(=O)NCc2ccc(-n3ccnc3)c(F)c2)CCOCC1", "properties": {"plogp": {"source": -1.62, "target": 1.51, "change": 3.13}, "qed": {"source": 0.69, "target": 0.89, "change": 0.2}, "drd2": {"source": 0.02, "target": 0.0, "change": -0.02}, "bbbp": {"source": 0.38, "target": 0.95, "change": 0.57}, "m... | bbbp+plogp+qed | C[NH+](C)C1(CNC(=O)NCc2ccc(-n3ccnc3)c(F)c2)CCOCC1 | CCC(CC)C(=O)NCc1ccc(-n2ccnc2)c(F)c1 | {
"plogp": {
"source": -1.62,
"target": 1.51,
"change": 3.13
},
"qed": {
"source": 0.69,
"target": 0.89,
"change": 0.2
},
"drd2": {
"source": 0.02,
"target": 0,
"change": -0.02
},
"bbbp": {
"source": 0.38,
"target": 0.95,
"change": 0.57
},
"mutagenicity"... | 5 | train | seen | CCC(CC)C(=O)NCc1ccc(-n2ccnc2)c(F)c1 | bbbp+plogp+qed |
mumoinstruct:train:df8b80903ae7e3c9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+]1CCN(CC(O)c2ccccc2F)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only ... | <SMILES> CC(C)C(=O)N1CCN(CC(O)c2ccccc2F)CC1 </SMILES> | {"source_smiles": "C[NH+]1CCN(CC(O)c2ccccc2F)CC1", "properties": {"plogp": {"source": -2.82, "target": 0.3, "change": 3.12}, "qed": {"source": 0.76, "target": 0.92, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.46, "target": 0.94, "change": 0.48}, "mutagenicity": {"source"... | bbbp+plogp+qed | C[NH+]1CCN(CC(O)c2ccccc2F)CC1 | CC(C)C(=O)N1CCN(CC(O)c2ccccc2F)CC1 | {
"plogp": {
"source": -2.82,
"target": 0.3,
"change": 3.12
},
"qed": {
"source": 0.76,
"target": 0.92,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.46,
"target": 0.94,
"change": 0.48
},
"mutagenicity": {
... | 1 | train | seen | CC(C)C(=O)N1CCN(CC(O)c2ccccc2F)CC1 | bbbp+plogp+qed |
mumoinstruct:train:8c15b111a6f87f31 | 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> NC1C=C(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 </SMILES> | {"source_smiles": "NC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1N", "properties": {"plogp": {"source": -1.56, "target": 0.1, "change": 1.66}, "qed": {"source": 0.75, "target": 0.91, "change": 0.16}, "drd2": {"source": 0.03, "target": 0.02, "change": -0.01}, "bbbp": {"source": 0.3, "target": 0.54, "change": 0.24}, "mutag... | bbbp+plogp+qed | NC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1N | NC1C=C(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | {
"plogp": {
"source": -1.56,
"target": 0.1,
"change": 1.66
},
"qed": {
"source": 0.75,
"target": 0.91,
"change": 0.16
},
"drd2": {
"source": 0.03,
"target": 0.02,
"change": -0.01
},
"bbbp": {
"source": 0.3,
"target": 0.54,
"change": 0.24
},
"mutagenicit... | 2 | train | seen | NC1C=C(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:620568f2508ff82f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCc1ccccc1)c1cc(O)cc(O)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only ... | <SMILES> O=C(NCc1ccccc1)c1ccc(Br)cc1 </SMILES> | {"source_smiles": "O=C(NCc1ccccc1)c1cc(O)cc(O)c1", "properties": {"plogp": {"source": 1.48, "target": 2.9, "change": 1.42}, "qed": {"source": 0.77, "target": 0.92, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.37, "target": 0.96, "change": 0.59}, "mutagenicity": {"source":... | bbbp+plogp+qed | O=C(NCc1ccccc1)c1cc(O)cc(O)c1 | O=C(NCc1ccccc1)c1ccc(Br)cc1 | {
"plogp": {
"source": 1.48,
"target": 2.9,
"change": 1.42
},
"qed": {
"source": 0.77,
"target": 0.92,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.37,
"target": 0.96,
"change": 0.59
},
"mutagenicity": {
... | 4 | train | seen | O=C(NCc1ccccc1)c1ccc(Br)cc1 | bbbp+plogp+qed |
mumoinstruct:train:2fad73c838e82b59 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(CC(=O)N2c3ccc(S(N)(=O)=O)cc3C(=O)Nc3cccnc32)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> CN1CCN(CC(=O)N2c3ccccc3NC(=O)c3cccnc32)CC1 </SMILES> | {"source_smiles": "CN1CCN(CC(=O)N2c3ccc(S(N)(=O)=O)cc3C(=O)Nc3cccnc32)CC1", "properties": {"plogp": {"source": -4.37, "target": -3.16, "change": 1.21}, "qed": {"source": 0.71, "target": 0.89, "change": 0.18}, "drd2": {"source": 0.03, "target": 0.02, "change": -0.01}, "bbbp": {"source": 0.66, "target": 0.97, "change": 0... | bbbp+plogp+qed | CN1CCN(CC(=O)N2c3ccc(S(N)(=O)=O)cc3C(=O)Nc3cccnc32)CC1 | CN1CCN(CC(=O)N2c3ccccc3NC(=O)c3cccnc32)CC1 | {
"plogp": {
"source": -4.37,
"target": -3.16,
"change": 1.21
},
"qed": {
"source": 0.71,
"target": 0.89,
"change": 0.18
},
"drd2": {
"source": 0.03,
"target": 0.02,
"change": -0.01
},
"bbbp": {
"source": 0.66,
"target": 0.97,
"change": 0.31
},
"mutageni... | 4 | train | seen | CN1CCN(CC(=O)N2c3ccccc3NC(=O)c3cccnc32)CC1 | bbbp+plogp+qed |
mumoinstruct:train:31b841b94f49c09b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)NCC(O)COc1ccc(S(N)(=O)=O)c2ccccc12 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> CC(C)NCC(O)COc1cccc2ccccc12 </SMILES> | {"source_smiles": "CC(C)NCC(O)COc1ccc(S(N)(=O)=O)c2ccccc12", "properties": {"plogp": {"source": -0.18, "target": 1.16, "change": 1.34}, "qed": {"source": 0.7, "target": 0.84, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.46, "target": 0.85, "change": 0.39}, "mutagenicity":... | bbbp+plogp+qed | CC(C)NCC(O)COc1ccc(S(N)(=O)=O)c2ccccc12 | CC(C)NCC(O)COc1cccc2ccccc12 | {
"plogp": {
"source": -0.18,
"target": 1.16,
"change": 1.34
},
"qed": {
"source": 0.7,
"target": 0.84,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.46,
"target": 0.85,
"change": 0.39
},
"mutagenicity": {
... | 0 | train | seen | CC(C)NCC(O)COc1cccc2ccccc12 | bbbp+plogp+qed |
mumoinstruct:train:04c2c2d3e4c5dfae | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(C)c2c(CC(=O)N(CC[NH+](C)C)C3CCS(=O)(=O)C3)c(C)[nH]c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase... | <SMILES> CCCN(C(=O)Cc1c(C)[nH]c2cc(C)cc(C)c12)C1CCS(=O)(=O)C1 </SMILES> | {"source_smiles": "Cc1cc(C)c2c(CC(=O)N(CC[NH+](C)C)C3CCS(=O)(=O)C3)c(C)[nH]c2c1", "properties": {"plogp": {"source": -2.02, "target": 0.51, "change": 2.53}, "qed": {"source": 0.75, "target": 0.87, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.5, "target": 0.95, "change"... | bbbp+plogp+qed | Cc1cc(C)c2c(CC(=O)N(CC[NH+](C)C)C3CCS(=O)(=O)C3)c(C)[nH]c2c1 | CCCN(C(=O)Cc1c(C)[nH]c2cc(C)cc(C)c12)C1CCS(=O)(=O)C1 | {
"plogp": {
"source": -2.02,
"target": 0.51,
"change": 2.53
},
"qed": {
"source": 0.75,
"target": 0.87,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.5,
"target": 0.95,
"change": 0.45
},
"mutagenicity"... | 1 | train | seen | CCCN(C(=O)Cc1c(C)[nH]c2cc(C)cc(C)c12)C1CCS(=O)(=O)C1 | bbbp+plogp+qed |
mumoinstruct:train:b4a21a932f4cfc65 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(C(=O)[O-])nn1C1CCS(=O)(=O)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> Cc1cccc(NC(=O)c2cc(C)n(C3CCS(=O)(=O)C3)n2)c1 </SMILES> | {"source_smiles": "Cc1cc(C(=O)[O-])nn1C1CCS(=O)(=O)C1", "properties": {"plogp": {"source": -3.0, "target": 0.27, "change": 3.27}, "qed": {"source": 0.66, "target": 0.93, "change": 0.27}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.71, "target": 0.96, "change": 0.25}, "mutagenicity": {"so... | bbbp+plogp+qed | Cc1cc(C(=O)[O-])nn1C1CCS(=O)(=O)C1 | Cc1cccc(NC(=O)c2cc(C)n(C3CCS(=O)(=O)C3)n2)c1 | {
"plogp": {
"source": -3,
"target": 0.27,
"change": 3.27
},
"qed": {
"source": 0.66,
"target": 0.93,
"change": 0.27
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.71,
"target": 0.96,
"change": 0.25
},
"mutagenicity": {
"... | 1 | train | seen | Cc1cccc(NC(=O)c2cc(C)n(C3CCS(=O)(=O)C3)n2)c1 | bbbp+plogp+qed |
mumoinstruct:train:5a8fb78e3f86c3af | 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)c2cc1OC </SMILES> | {"source_smiles": "COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCCN(CCO)CC1", "properties": {"plogp": {"source": -2.91, "target": 1.34, "change": 4.25}, "qed": {"source": 0.48, "target": 0.73, "change": 0.25}, "drd2": {"source": 0.32, "target": 0.0, "change": -0.32}, "bbbp": {"source": 0.47, "target": 0.84, "change": 0.37... | bbbp+plogp+qed | COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCCN(CCO)CC1 | COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1OC | {
"plogp": {
"source": -2.91,
"target": 1.34,
"change": 4.25
},
"qed": {
"source": 0.48,
"target": 0.73,
"change": 0.25
},
"drd2": {
"source": 0.32,
"target": 0,
"change": -0.32
},
"bbbp": {
"source": 0.47,
"target": 0.84,
"change": 0.37
},
"mutagenicity... | 2 | train | seen | COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1OC | bbbp+plogp+qed |
mumoinstruct:train:48bf6a6a0e2f5f76 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1CN(c2ccc(CNC(=O)c3cccnc3O)cc2F)CCN1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> Cc1ccccc1C(=O)NCc1ccc(N2CCNC(=O)C2)c(F)c1 </SMILES> | {"source_smiles": "O=C1CN(c2ccc(CNC(=O)c3cccnc3O)cc2F)CCN1", "properties": {"plogp": {"source": -0.32, "target": 1.01, "change": 1.33}, "qed": {"source": 0.76, "target": 0.89, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.59, "target": 0.94, "change": 0.35}, "mutagenicity"... | bbbp+plogp+qed | O=C1CN(c2ccc(CNC(=O)c3cccnc3O)cc2F)CCN1 | Cc1ccccc1C(=O)NCc1ccc(N2CCNC(=O)C2)c(F)c1 | {
"plogp": {
"source": -0.32,
"target": 1.01,
"change": 1.33
},
"qed": {
"source": 0.76,
"target": 0.89,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.59,
"target": 0.94,
"change": 0.35
},
"mutagenicity": {
... | 2 | train | seen | Cc1ccccc1C(=O)NCc1ccc(N2CCNC(=O)C2)c(F)c1 | bbbp+plogp+qed |
mumoinstruct:train:927bbc3f00d02d98 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(C)nc(N2CC3CN(C(=O)c4ccccc4-c4nnc[nH]4)CC3C2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> CCc1ccccc1C(=O)N1CC2CN(c3nc(C)cc(C)n3)CC2C1 </SMILES> | {"source_smiles": "Cc1cc(C)nc(N2CC3CN(C(=O)c4ccccc4-c4nnc[nH]4)CC3C2)n1", "properties": {"plogp": {"source": -0.78, "target": 0.37, "change": 1.15}, "qed": {"source": 0.74, "target": 0.85, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.77, "target": 0.99, "change": 0.22},... | bbbp+plogp+qed | Cc1cc(C)nc(N2CC3CN(C(=O)c4ccccc4-c4nnc[nH]4)CC3C2)n1 | CCc1ccccc1C(=O)N1CC2CN(c3nc(C)cc(C)n3)CC2C1 | {
"plogp": {
"source": -0.78,
"target": 0.37,
"change": 1.15
},
"qed": {
"source": 0.74,
"target": 0.85,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.77,
"target": 0.99,
"change": 0.22
},
"mutagenicity"... | 4 | train | seen | CCc1ccccc1C(=O)N1CC2CN(c3nc(C)cc(C)n3)CC2C1 | bbbp+plogp+qed |
mumoinstruct:train:52b9fe73f8b289a9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CN(S(=O)(=O)c2ccc(NC(=O)C3CCN(C(=O)c4ccco4)CC3)cc2)CC(C)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> O=C(Nc1ccc(Cl)cc1)C1CCN(C(=O)c2ccco2)CC1 </SMILES> | {"source_smiles": "CC1CN(S(=O)(=O)c2ccc(NC(=O)C3CCN(C(=O)c4ccco4)CC3)cc2)CC(C)O1", "properties": {"plogp": {"source": 0.28, "target": 2.32, "change": 2.04}, "qed": {"source": 0.71, "target": 0.94, "change": 0.23}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.63, "target": 0.98, "change": ... | bbbp+plogp+qed | CC1CN(S(=O)(=O)c2ccc(NC(=O)C3CCN(C(=O)c4ccco4)CC3)cc2)CC(C)O1 | O=C(Nc1ccc(Cl)cc1)C1CCN(C(=O)c2ccco2)CC1 | {
"plogp": {
"source": 0.28,
"target": 2.32,
"change": 2.04
},
"qed": {
"source": 0.71,
"target": 0.94,
"change": 0.23
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.63,
"target": 0.98,
"change": 0.35
},
"mutagenicity": {
... | 4 | train | seen | O=C(Nc1ccc(Cl)cc1)C1CCN(C(=O)c2ccco2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:42c48e9e8a5dd0db | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(c1cn(Cc2ccccc2F)nn1)N1CC[NH+](Cc2ccccc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> COCC1CCN(C(=O)c2cn(Cc3ccccc3F)nn2)CC1 </SMILES> | {"source_smiles": "O=C(c1cn(Cc2ccccc2F)nn1)N1CC[NH+](Cc2ccccc2)CC1", "properties": {"plogp": {"source": -0.99, "target": 0.79, "change": 1.78}, "qed": {"source": 0.72, "target": 0.84, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.71, "target": 1.0, "change": 0.29}, "mutage... | bbbp+plogp+qed | O=C(c1cn(Cc2ccccc2F)nn1)N1CC[NH+](Cc2ccccc2)CC1 | COCC1CCN(C(=O)c2cn(Cc3ccccc3F)nn2)CC1 | {
"plogp": {
"source": -0.99,
"target": 0.79,
"change": 1.78
},
"qed": {
"source": 0.72,
"target": 0.84,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.71,
"target": 1,
"change": 0.29
},
"mutagenicity": {
"... | 2 | train | seen | COCC1CCN(C(=O)c2cn(Cc3ccccc3F)nn2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:726494b78c79baca | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C([O-])c1cccc(NC(=O)C2C3C=CC(O3)C2C(=O)[O-])c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> O=C([O-])C1C2C=CC(O2)C1C(=O)Nc1ccc(F)c(F)c1 </SMILES> | {"source_smiles": "O=C([O-])c1cccc(NC(=O)C2C3C=CC(O3)C2C(=O)[O-])c1", "properties": {"plogp": {"source": -4.99, "target": -3.2, "change": 1.79}, "qed": {"source": 0.66, "target": 0.81, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.68, "target": 0.94, "change": 0.26}, "muta... | bbbp+plogp+qed | O=C([O-])c1cccc(NC(=O)C2C3C=CC(O3)C2C(=O)[O-])c1 | O=C([O-])C1C2C=CC(O2)C1C(=O)Nc1ccc(F)c(F)c1 | {
"plogp": {
"source": -4.99,
"target": -3.2,
"change": 1.79
},
"qed": {
"source": 0.66,
"target": 0.81,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.68,
"target": 0.94,
"change": 0.26
},
"mutagenicity": {
... | 2 | train | seen | O=C([O-])C1C2C=CC(O2)C1C(=O)Nc1ccc(F)c(F)c1 | bbbp+plogp+qed |
mumoinstruct:train:78005aeda9dd952b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(C)C(N)=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C </SMILES> | {"source_smiles": "Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(C)C(N)=O", "properties": {"plogp": {"source": -1.49, "target": 0.32, "change": 1.81}, "qed": {"source": 0.53, "target": 0.9, "change": 0.37}, "drd2": {"source": 0.02, "target": 0.24, "change": 0.22}, "bbbp": {"source": 0.29, "target": 0.82, "change": 0.5... | bbbp+plogp+qed | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(C)C(N)=O | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C | {
"plogp": {
"source": -1.49,
"target": 0.32,
"change": 1.81
},
"qed": {
"source": 0.53,
"target": 0.9,
"change": 0.37
},
"drd2": {
"source": 0.02,
"target": 0.24,
"change": 0.22
},
"bbbp": {
"source": 0.29,
"target": 0.82,
"change": 0.53
},
"mutagenicit... | 2 | train | seen | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C | bbbp+plogp+qed |
mumoinstruct:train:22dce65b08f9572b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CC1NC(=O)Cn1cccc1C(=O)[O-] </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only ... | <SMILES> Cc1cccc(NC(=O)c2cccn2CC(=O)NC2CC2C)c1 </SMILES> | {"source_smiles": "CC1CC1NC(=O)Cn1cccc1C(=O)[O-]", "properties": {"plogp": {"source": -2.66, "target": 0.46, "change": 3.12}, "qed": {"source": 0.74, "target": 0.89, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.71, "target": 0.97, "change": 0.26}, "mutagenicity": {"source... | bbbp+plogp+qed | CC1CC1NC(=O)Cn1cccc1C(=O)[O-] | Cc1cccc(NC(=O)c2cccn2CC(=O)NC2CC2C)c1 | {
"plogp": {
"source": -2.66,
"target": 0.46,
"change": 3.12
},
"qed": {
"source": 0.74,
"target": 0.89,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.71,
"target": 0.97,
"change": 0.26
},
"mutagenicity": {
... | 0 | train | seen | Cc1cccc(NC(=O)c2cccn2CC(=O)NC2CC2C)c1 | bbbp+plogp+qed |
mumoinstruct:train:d3fd527e4c9005b1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(C4OC(CO)C(O)C(O)C4O)CC3)c(F)cc2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and incre... | <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(CC4CO4)CC3)c(F)cc2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cn(C2CC2)c2cc(N3CCN(C4OC(CO)C(O)C(O)C4O)CC3)c(F)cc2c1=O", "properties": {"plogp": {"source": -3.29, "target": -0.27, "change": 3.02}, "qed": {"source": 0.35, "target": 0.79, "change": 0.44}, "drd2": {"source": 0.04, "target": 0.27, "change": 0.23}, "bbbp": {"source": 0.16, "target": 0.52, "ch... | bbbp+plogp+qed | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C4OC(CO)C(O)C(O)C4O)CC3)c(F)cc2c1=O | O=C(O)c1cn(C2CC2)c2cc(N3CCN(CC4CO4)CC3)c(F)cc2c1=O | {
"plogp": {
"source": -3.29,
"target": -0.27,
"change": 3.02
},
"qed": {
"source": 0.35,
"target": 0.79,
"change": 0.44
},
"drd2": {
"source": 0.04,
"target": 0.27,
"change": 0.23
},
"bbbp": {
"source": 0.16,
"target": 0.52,
"change": 0.36
},
"mutagenic... | 0 | train | seen | O=C(O)c1cn(C2CC2)c2cc(N3CCN(CC4CO4)CC3)c(F)cc2c1=O | bbbp+plogp+qed |
mumoinstruct:train:3f23f04dba56db85 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1C(C(O)c2ccc(O)c(O)c2)CCCN1Cc1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> O=C1C(C(O)c2ccc(C(F)(F)F)cc2)CCCN1Cc1ccccc1 </SMILES> | {"source_smiles": "O=C1C(C(O)c2ccc(O)c(O)c2)CCCN1Cc1ccccc1", "properties": {"plogp": {"source": 0.31, "target": 1.53, "change": 1.22}, "qed": {"source": 0.75, "target": 0.89, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.54, "target": 0.98, "change": 0.44}, "mutagenicit... | bbbp+plogp+qed | O=C1C(C(O)c2ccc(O)c(O)c2)CCCN1Cc1ccccc1 | O=C1C(C(O)c2ccc(C(F)(F)F)cc2)CCCN1Cc1ccccc1 | {
"plogp": {
"source": 0.31,
"target": 1.53,
"change": 1.22
},
"qed": {
"source": 0.75,
"target": 0.89,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.54,
"target": 0.98,
"change": 0.44
},
"mutagenicity"... | 5 | train | seen | O=C1C(C(O)c2ccc(C(F)(F)F)cc2)CCCN1Cc1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:50326b7e359407e4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(OC(C[NH+](C)C)C[NH+](C)C)nc2ccccc12 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> Cc1cc(OC(C[NH+](C)C)C(C)(C)C)nc2ccccc12 </SMILES> | {"source_smiles": "Cc1cc(OC(C[NH+](C)C)C[NH+](C)C)nc2ccccc12", "properties": {"plogp": {"source": -3.05, "target": -0.58, "change": 2.47}, "qed": {"source": 0.76, "target": 0.93, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.56, "target": 0.88, "change": 0.32}, "mutagenici... | bbbp+plogp+qed | Cc1cc(OC(C[NH+](C)C)C[NH+](C)C)nc2ccccc12 | Cc1cc(OC(C[NH+](C)C)C(C)(C)C)nc2ccccc12 | {
"plogp": {
"source": -3.05,
"target": -0.58,
"change": 2.47
},
"qed": {
"source": 0.76,
"target": 0.93,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.56,
"target": 0.88,
"change": 0.32
},
"mutagenicity": {
... | 1 | train | seen | Cc1cc(OC(C[NH+](C)C)C(C)(C)C)nc2ccccc12 | bbbp+plogp+qed |
mumoinstruct:train:995652bce9eb1cb0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(CC(=O)N2c3ccc(S(N)(=O)=O)cc3C(=O)Nc3cccnc32)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1 </SMILES> | {"source_smiles": "CN1CCN(CC(=O)N2c3ccc(S(N)(=O)=O)cc3C(=O)Nc3cccnc32)CC1", "properties": {"plogp": {"source": -4.37, "target": -3.15, "change": 1.22}, "qed": {"source": 0.71, "target": 0.89, "change": 0.18}, "drd2": {"source": 0.03, "target": 0.04, "change": 0.01}, "bbbp": {"source": 0.66, "target": 0.98, "change": 0.... | bbbp+plogp+qed | CN1CCN(CC(=O)N2c3ccc(S(N)(=O)=O)cc3C(=O)Nc3cccnc32)CC1 | CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1 | {
"plogp": {
"source": -4.37,
"target": -3.15,
"change": 1.22
},
"qed": {
"source": 0.71,
"target": 0.89,
"change": 0.18
},
"drd2": {
"source": 0.03,
"target": 0.04,
"change": 0.01
},
"bbbp": {
"source": 0.66,
"target": 0.98,
"change": 0.32
},
"mutagenic... | 1 | train | seen | CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1 | bbbp+plogp+qed |
mumoinstruct:train:c55984f8ba80c3ce | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ccc(N2CC(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2=O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> CCc1ccc(N2CC(C(=O)Nc3ccc(Cl)cc3)CC2=O)cc1 </SMILES> | {"source_smiles": "CCc1ccc(N2CC(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2=O)cc1", "properties": {"plogp": {"source": 0.59, "target": 2.16, "change": 1.57}, "qed": {"source": 0.72, "target": 0.92, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.65, "target": 0.96, "change": 0.31},... | bbbp+plogp+qed | CCc1ccc(N2CC(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2=O)cc1 | CCc1ccc(N2CC(C(=O)Nc3ccc(Cl)cc3)CC2=O)cc1 | {
"plogp": {
"source": 0.59,
"target": 2.16,
"change": 1.57
},
"qed": {
"source": 0.72,
"target": 0.92,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.65,
"target": 0.96,
"change": 0.31
},
"mutagenicity": {
... | 1 | train | seen | CCc1ccc(N2CC(C(=O)Nc3ccc(Cl)cc3)CC2=O)cc1 | bbbp+plogp+qed |
mumoinstruct:train:a6c6d1c59e7dcb85 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)S(=O)(=O)c1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> Cc1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1C </SMILES> | {"source_smiles": "CN(C)S(=O)(=O)c1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1", "properties": {"plogp": {"source": 0.41, "target": 1.53, "change": 1.12}, "qed": {"source": 0.78, "target": 0.94, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.62, "target": 0.88, "change": 0.26}, "mut... | bbbp+plogp+qed | CN(C)S(=O)(=O)c1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1 | Cc1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1C | {
"plogp": {
"source": 0.41,
"target": 1.53,
"change": 1.12
},
"qed": {
"source": 0.78,
"target": 0.94,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.62,
"target": 0.88,
"change": 0.26
},
"mutagenicity": {
... | 5 | train | seen | Cc1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1C | bbbp+plogp+qed |
mumoinstruct:train:e563af42f45183f6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cc1c(F)cccc1Cl </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> COc1ccc(Cl)cc1NC(=O)Cc1c(F)cccc1Cl </SMILES> | {"source_smiles": "COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cc1c(F)cccc1Cl", "properties": {"plogp": {"source": 1.44, "target": 3.02, "change": 1.58}, "qed": {"source": 0.74, "target": 0.91, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.66, "target": 0.95, "change": 0.29}, "muta... | bbbp+plogp+qed | COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cc1c(F)cccc1Cl | COc1ccc(Cl)cc1NC(=O)Cc1c(F)cccc1Cl | {
"plogp": {
"source": 1.44,
"target": 3.02,
"change": 1.58
},
"qed": {
"source": 0.74,
"target": 0.91,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.66,
"target": 0.95,
"change": 0.29
},
"mutagenicity": {
... | 2 | train | seen | COc1ccc(Cl)cc1NC(=O)Cc1c(F)cccc1Cl | bbbp+plogp+qed |
mumoinstruct:train:c55bb5be9fe5515f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1nc2c(cc1CNC(=O)C([NH3+])CO)C(=O)N(C1CCCC1)C2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> COc1nc2c(cc1CNC(=O)c1cc(C)n[nH]1)C(=O)N(C1CCCC1)C2 </SMILES> | {"source_smiles": "COc1nc2c(cc1CNC(=O)C([NH3+])CO)C(=O)N(C1CCCC1)C2", "properties": {"plogp": {"source": -2.81, "target": -0.0, "change": 2.81}, "qed": {"source": 0.62, "target": 0.84, "change": 0.22}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.37, "target": 0.66, "change": 0.29}, "muta... | bbbp+plogp+qed | COc1nc2c(cc1CNC(=O)C([NH3+])CO)C(=O)N(C1CCCC1)C2 | COc1nc2c(cc1CNC(=O)c1cc(C)n[nH]1)C(=O)N(C1CCCC1)C2 | {
"plogp": {
"source": -2.81,
"target": 0,
"change": 2.81
},
"qed": {
"source": 0.62,
"target": 0.84,
"change": 0.22
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.37,
"target": 0.66,
"change": 0.29
},
"mutagenicity": {
"... | 2 | train | seen | COc1nc2c(cc1CNC(=O)c1cc(C)n[nH]1)C(=O)N(C1CCCC1)C2 | bbbp+plogp+qed |
mumoinstruct:train:6c3c6b293a3f1258 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> O=C(C=Cc1ccccc1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -19.42, "change": 2.18}, "qed": {"source": 0.34, "target": 0.58, "change": 0.24}, "drd2": {"source": 0.06, "target": 0.3, "change": 0.24}, "bbbp": {"source": 0.52, "target": 0.8, "chang... | bbbp+plogp+qed | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | O=C(C=Cc1ccccc1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -21.6,
"target": -19.42,
"change": 2.18
},
"qed": {
"source": 0.34,
"target": 0.58,
"change": 0.24
},
"drd2": {
"source": 0.06,
"target": 0.3,
"change": 0.24
},
"bbbp": {
"source": 0.52,
"target": 0.8,
"change": 0.28
},
"mutagenici... | 0 | train | seen | O=C(C=Cc1ccccc1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | bbbp+plogp+qed |
mumoinstruct:train:0240a73302c0dfa7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)CCC1CC[NH+](CC(=O)N2CCN(c3ncccn3)CC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> Cc1ccc(CC2CC[NH+](CC(=O)N3CCN(c4ncccn4)CC3)CC2)s1 </SMILES> | {"source_smiles": "C[NH+](C)CCC1CC[NH+](CC(=O)N2CCN(c3ncccn3)CC2)CC1", "properties": {"plogp": {"source": -4.31, "target": -1.36, "change": 2.95}, "qed": {"source": 0.61, "target": 0.81, "change": 0.2}, "drd2": {"source": 0.04, "target": 0.06, "change": 0.02}, "bbbp": {"source": 0.68, "target": 0.91, "change": 0.23}, "... | bbbp+plogp+qed | C[NH+](C)CCC1CC[NH+](CC(=O)N2CCN(c3ncccn3)CC2)CC1 | Cc1ccc(CC2CC[NH+](CC(=O)N3CCN(c4ncccn4)CC3)CC2)s1 | {
"plogp": {
"source": -4.31,
"target": -1.36,
"change": 2.95
},
"qed": {
"source": 0.61,
"target": 0.81,
"change": 0.2
},
"drd2": {
"source": 0.04,
"target": 0.06,
"change": 0.02
},
"bbbp": {
"source": 0.68,
"target": 0.91,
"change": 0.23
},
"mutagenici... | 4 | train | seen | Cc1ccc(CC2CC[NH+](CC(=O)N3CCN(c4ncccn4)CC3)CC2)s1 | bbbp+plogp+qed |
mumoinstruct:train:8af8f0f373dfe219 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CN2CCN(c3ccccn3)CC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> O=C(CN1CCN(c2ccccn2)CC1)Nc1cc(Cl)cc(Cl)c1 </SMILES> | {"source_smiles": "CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CN2CCN(c3ccccn3)CC2)c1", "properties": {"plogp": {"source": 0.8, "target": 1.97, "change": 1.17}, "qed": {"source": 0.74, "target": 0.9, "change": 0.16}, "drd2": {"source": 0.01, "target": 0.03, "change": 0.02}, "bbbp": {"source": 0.74, "target": 0.98, "change": 0.24}, ... | bbbp+plogp+qed | CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CN2CCN(c3ccccn3)CC2)c1 | O=C(CN1CCN(c2ccccn2)CC1)Nc1cc(Cl)cc(Cl)c1 | {
"plogp": {
"source": 0.8,
"target": 1.97,
"change": 1.17
},
"qed": {
"source": 0.74,
"target": 0.9,
"change": 0.16
},
"drd2": {
"source": 0.01,
"target": 0.03,
"change": 0.02
},
"bbbp": {
"source": 0.74,
"target": 0.98,
"change": 0.24
},
"mutagenicity"... | 4 | train | seen | O=C(CN1CCN(c2ccccn2)CC1)Nc1cc(Cl)cc(Cl)c1 | bbbp+plogp+qed |
mumoinstruct:train:13e66fa33a497283 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC=C(C)CN1CC(NC(=O)c2cnc(O)cn2)CC1C(=O)NCC </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> CC=C(C)CN1CC(NC(=O)c2ccc(F)c(F)c2)CC1C(=O)NCC </SMILES> | {"source_smiles": "CC=C(C)CN1CC(NC(=O)c2cnc(O)cn2)CC1C(=O)NCC", "properties": {"plogp": {"source": -2.12, "target": -0.25, "change": 1.87}, "qed": {"source": 0.65, "target": 0.76, "change": 0.11}, "drd2": {"source": 0.03, "target": 0.26, "change": 0.23}, "bbbp": {"source": 0.5, "target": 0.97, "change": 0.47}, "mutagen... | bbbp+plogp+qed | CC=C(C)CN1CC(NC(=O)c2cnc(O)cn2)CC1C(=O)NCC | CC=C(C)CN1CC(NC(=O)c2ccc(F)c(F)c2)CC1C(=O)NCC | {
"plogp": {
"source": -2.12,
"target": -0.25,
"change": 1.87
},
"qed": {
"source": 0.65,
"target": 0.76,
"change": 0.11
},
"drd2": {
"source": 0.03,
"target": 0.26,
"change": 0.23
},
"bbbp": {
"source": 0.5,
"target": 0.97,
"change": 0.47
},
"mutagenici... | 0 | train | seen | CC=C(C)CN1CC(NC(=O)c2ccc(F)c(F)c2)CC1C(=O)NCC | bbbp+plogp+qed |
mumoinstruct:train:85f74d0a277ebac0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C=C(C)C[NH+]1CCC(C(=O)[O-])C1C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only... | <SMILES> C=C(C)C[NH+]1CCC(C(=O)NC(C)C)C1C </SMILES> | {"source_smiles": "C=C(C)C[NH+]1CCC(C(=O)[O-])C1C", "properties": {"plogp": {"source": -6.07, "target": -3.61, "change": 2.46}, "qed": {"source": 0.55, "target": 0.67, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.25, "target": 0.58, "change": 0.33}, "mutagenicity": {"sour... | bbbp+plogp+qed | C=C(C)C[NH+]1CCC(C(=O)[O-])C1C | C=C(C)C[NH+]1CCC(C(=O)NC(C)C)C1C | {
"plogp": {
"source": -6.07,
"target": -3.61,
"change": 2.46
},
"qed": {
"source": 0.55,
"target": 0.67,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.25,
"target": 0.58,
"change": 0.33
},
"mutagenicity": {
... | 1 | train | seen | C=C(C)C[NH+]1CCC(C(=O)NC(C)C)C1C | bbbp+plogp+qed |
mumoinstruct:train:84a87aad411c8f4d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(C)cc1NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase Q... | <SMILES> COc1ccc(C)cc1NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1 </SMILES> | {"source_smiles": "COc1ccc(C)cc1NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)CC1", "properties": {"plogp": {"source": 0.99, "target": 2.04, "change": 1.05}, "qed": {"source": 0.71, "target": 0.85, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.69, "target": 0.91, "change": 0.2... | bbbp+plogp+qed | COc1ccc(C)cc1NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)CC1 | COc1ccc(C)cc1NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1 | {
"plogp": {
"source": 0.99,
"target": 2.04,
"change": 1.05
},
"qed": {
"source": 0.71,
"target": 0.85,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.69,
"target": 0.91,
"change": 0.22
},
"mutagenicity": {
... | 5 | train | seen | COc1ccc(C)cc1NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:47633c3245ff30be | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOc1cc2c(cc1C=CC(=O)NCC(C)(C)[NH+](C)C)OC(C)C2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CCOc1cc2c(cc1C=CC(=O)NC1CC1C)OC(C)C2 </SMILES> | {"source_smiles": "CCOc1cc2c(cc1C=CC(=O)NCC(C)(C)[NH+](C)C)OC(C)C2", "properties": {"plogp": {"source": -1.42, "target": 0.05, "change": 1.47}, "qed": {"source": 0.73, "target": 0.85, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.59, "target": 0.96, "change": 0.37}, "mut... | bbbp+plogp+qed | CCOc1cc2c(cc1C=CC(=O)NCC(C)(C)[NH+](C)C)OC(C)C2 | CCOc1cc2c(cc1C=CC(=O)NC1CC1C)OC(C)C2 | {
"plogp": {
"source": -1.42,
"target": 0.05,
"change": 1.47
},
"qed": {
"source": 0.73,
"target": 0.85,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.59,
"target": 0.96,
"change": 0.37
},
"mutagenicity"... | 2 | train | seen | CCOc1cc2c(cc1C=CC(=O)NC1CC1C)OC(C)C2 | bbbp+plogp+qed |
mumoinstruct:train:fa6dc4047a33b96a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCNS3(=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 res... | <SMILES> CC(=O)NCC1CN(c2ccc(-n3ccc(C)n3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCNS3(=O)=O)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -2.04, "target": -0.17, "change": 1.87}, "qed": {"source": 0.77, "target": 0.93, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.53, "target": 0.89, "change": 0.36}, "muta... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCNS3(=O)=O)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(-n3ccc(C)n3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -2.04,
"target": -0.17,
"change": 1.87
},
"qed": {
"source": 0.77,
"target": 0.93,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.53,
"target": 0.89,
"change": 0.36
},
"mutagenicity": {
... | 1 | train | seen | CC(=O)NCC1CN(c2ccc(-n3ccc(C)n3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:4c91a8e4519921ae | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(NS(=O)(=O)Cc1ccon1)c1cccc(-n2cncn2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> CC(NS(=O)(=O)Cc1ccon1)c1cccc(Cl)c1 </SMILES> | {"source_smiles": "CC(NS(=O)(=O)Cc1ccon1)c1cccc(-n2cncn2)c1", "properties": {"plogp": {"source": -0.67, "target": 0.38, "change": 1.05}, "qed": {"source": 0.73, "target": 0.92, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.52, "target": 0.73, "change": 0.21}, "mutagenicity... | bbbp+plogp+qed | CC(NS(=O)(=O)Cc1ccon1)c1cccc(-n2cncn2)c1 | CC(NS(=O)(=O)Cc1ccon1)c1cccc(Cl)c1 | {
"plogp": {
"source": -0.67,
"target": 0.38,
"change": 1.05
},
"qed": {
"source": 0.73,
"target": 0.92,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.52,
"target": 0.73,
"change": 0.21
},
"mutagenicity": {
... | 0 | train | seen | CC(NS(=O)(=O)Cc1ccon1)c1cccc(Cl)c1 | bbbp+plogp+qed |
mumoinstruct:train:41e53af324e2e34a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2c(CC(=O)Nc3ccc(N4CC[NH+](Cc5ccccc5)CC4)cc3)coc2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QE... | <SMILES> COc1ccc2c(CC(=O)Nc3ccc(N4CCC(C)CC4)cc3)coc2c1 </SMILES> | {"source_smiles": "COc1ccc2c(CC(=O)Nc3ccc(N4CC[NH+](Cc5ccccc5)CC4)cc3)coc2c1", "properties": {"plogp": {"source": 0.93, "target": 2.96, "change": 2.03}, "qed": {"source": 0.45, "target": 0.69, "change": 0.24}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.29, "target": 0.86, "change": 0.57... | bbbp+plogp+qed | COc1ccc2c(CC(=O)Nc3ccc(N4CC[NH+](Cc5ccccc5)CC4)cc3)coc2c1 | COc1ccc2c(CC(=O)Nc3ccc(N4CCC(C)CC4)cc3)coc2c1 | {
"plogp": {
"source": 0.93,
"target": 2.96,
"change": 2.03
},
"qed": {
"source": 0.45,
"target": 0.69,
"change": 0.24
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.29,
"target": 0.86,
"change": 0.57
},
"mutagenicity": {
... | 1 | train | seen | COc1ccc2c(CC(=O)Nc3ccc(N4CCC(C)CC4)cc3)coc2c1 | bbbp+plogp+qed |
mumoinstruct:train:dc22e3ba3d3662f1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> O=C(C=Cc1ccc(Cl)cc1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -19.01, "change": 2.59}, "qed": {"source": 0.34, "target": 0.54, "change": 0.2}, "drd2": {"source": 0.06, "target": 0.77, "change": 0.71}, "bbbp": {"source": 0.52, "target": 0.8, "chang... | bbbp+plogp+qed | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | O=C(C=Cc1ccc(Cl)cc1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -21.6,
"target": -19.01,
"change": 2.59
},
"qed": {
"source": 0.34,
"target": 0.54,
"change": 0.2
},
"drd2": {
"source": 0.06,
"target": 0.77,
"change": 0.71
},
"bbbp": {
"source": 0.52,
"target": 0.8,
"change": 0.28
},
"mutagenici... | 4 | train | seen | O=C(C=Cc1ccc(Cl)cc1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | bbbp+plogp+qed |
mumoinstruct:train:1f8e4d519e6d8428 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCC1CCCO1)c1cccc2c1NC(c1cc([N+](=O)[O-])ccc1O)C1CC=CC21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase ... | <SMILES> CC(C)c1ccc(C2Nc3c(C(=O)NCC4CCCO4)cccc3C3C=CCC32)cc1 </SMILES> | {"source_smiles": "O=C(NCC1CCCO1)c1cccc2c1NC(c1cc([N+](=O)[O-])ccc1O)C1CC=CC21", "properties": {"plogp": {"source": 0.37, "target": 1.64, "change": 1.27}, "qed": {"source": 0.37, "target": 0.63, "change": 0.26}, "drd2": {"source": 0.01, "target": 0.02, "change": 0.01}, "bbbp": {"source": 0.66, "target": 0.95, "change":... | bbbp+plogp+qed | O=C(NCC1CCCO1)c1cccc2c1NC(c1cc([N+](=O)[O-])ccc1O)C1CC=CC21 | CC(C)c1ccc(C2Nc3c(C(=O)NCC4CCCO4)cccc3C3C=CCC32)cc1 | {
"plogp": {
"source": 0.37,
"target": 1.64,
"change": 1.27
},
"qed": {
"source": 0.37,
"target": 0.63,
"change": 0.26
},
"drd2": {
"source": 0.01,
"target": 0.02,
"change": 0.01
},
"bbbp": {
"source": 0.66,
"target": 0.95,
"change": 0.29
},
"mutagenicit... | 2 | train | seen | CC(C)c1ccc(C2Nc3c(C(=O)NCC4CCCO4)cccc3C3C=CCC32)cc1 | bbbp+plogp+qed |
mumoinstruct:train:e734af8dbc2fb165 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)CC(O)Cc1nc(C(C)(C)C)cs1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> Cc1csc(CC(O)Cc2nc(C(C)(C)C)cs2)n1 </SMILES> | {"source_smiles": "C[NH+](C)CC(O)Cc1nc(C(C)(C)C)cs1", "properties": {"plogp": {"source": -2.7, "target": 0.58, "change": 3.28}, "qed": {"source": 0.81, "target": 0.94, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.23, "target": 0.88, "change": 0.65}, "mutagenicity": {"so... | bbbp+plogp+qed | C[NH+](C)CC(O)Cc1nc(C(C)(C)C)cs1 | Cc1csc(CC(O)Cc2nc(C(C)(C)C)cs2)n1 | {
"plogp": {
"source": -2.7,
"target": 0.58,
"change": 3.28
},
"qed": {
"source": 0.81,
"target": 0.94,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.23,
"target": 0.88,
"change": 0.65
},
"mutagenicity":... | 2 | train | seen | Cc1csc(CC(O)Cc2nc(C(C)(C)C)cs2)n1 | bbbp+plogp+qed |
mumoinstruct:train:ec6c8c7a5542458e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc(CCNC(=O)C2COc3ccc(Cl)cc3C2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> O=C(NCCc1ccc(Cl)cc1)C1COc2ccccc2C1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc(CCNC(=O)C2COc3ccc(Cl)cc3C2)cc1", "properties": {"plogp": {"source": 0.34, "target": 1.59, "change": 1.25}, "qed": {"source": 0.81, "target": 0.94, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.72, "target": 0.95, "change": 0.23}, "muta... | bbbp+plogp+qed | NS(=O)(=O)c1ccc(CCNC(=O)C2COc3ccc(Cl)cc3C2)cc1 | O=C(NCCc1ccc(Cl)cc1)C1COc2ccccc2C1 | {
"plogp": {
"source": 0.34,
"target": 1.59,
"change": 1.25
},
"qed": {
"source": 0.81,
"target": 0.94,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.72,
"target": 0.95,
"change": 0.23
},
"mutagenicity"... | 4 | train | seen | O=C(NCCc1ccc(Cl)cc1)C1COc2ccccc2C1 | bbbp+plogp+qed |
mumoinstruct:train:15da5ebd414f887d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CC(Nc2ccc(NC(=O)C[NH+](C)C)cc2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> CC1CC(Nc2ccc(NC(=O)C(C)(C)C)cc2)C(=O)O1 </SMILES> | {"source_smiles": "CC1CC(Nc2ccc(NC(=O)C[NH+](C)C)cc2)C(=O)O1", "properties": {"plogp": {"source": -2.68, "target": 0.4, "change": 3.08}, "qed": {"source": 0.66, "target": 0.84, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.27, "target": 0.59, "change": 0.32}, "mutagenicity... | bbbp+plogp+qed | CC1CC(Nc2ccc(NC(=O)C[NH+](C)C)cc2)C(=O)O1 | CC1CC(Nc2ccc(NC(=O)C(C)(C)C)cc2)C(=O)O1 | {
"plogp": {
"source": -2.68,
"target": 0.4,
"change": 3.08
},
"qed": {
"source": 0.66,
"target": 0.84,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.27,
"target": 0.59,
"change": 0.32
},
"mutagenicity": {
... | 0 | train | seen | CC1CC(Nc2ccc(NC(=O)C(C)(C)C)cc2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:bc705b4404d4dbf8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1OCCC1C(=O)NCC[NH3+] </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain... | <SMILES> CCCCCCNC(=O)C1CCOC1C </SMILES> | {"source_smiles": "CC1OCCC1C(=O)NCC[NH3+]", "properties": {"plogp": {"source": -4.01, "target": -0.07, "change": 3.94}, "qed": {"source": 0.56, "target": 0.69, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.71, "target": 1.0, "change": 0.29}, "mutagenicity": {"source": 0.3,... | bbbp+plogp+qed | CC1OCCC1C(=O)NCC[NH3+] | CCCCCCNC(=O)C1CCOC1C | {
"plogp": {
"source": -4.01,
"target": -0.07,
"change": 3.94
},
"qed": {
"source": 0.56,
"target": 0.69,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.71,
"target": 1,
"change": 0.29
},
"mutagenicity": {
... | 0 | train | seen | CCCCCCNC(=O)C1CCOC1C | bbbp+plogp+qed |
mumoinstruct:train:36284d10ed803560 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)COC(=O)Nc1cccc(NC(=O)NC2CCC([NH+](C)C)C2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> CC(C)COC(=O)Nc1cccc(NC(=O)NC2CCCC2)c1 </SMILES> | {"source_smiles": "CC(C)COC(=O)Nc1cccc(NC(=O)NC2CCC([NH+](C)C)C2)c1", "properties": {"plogp": {"source": -0.9, "target": 2.52, "change": 3.42}, "qed": {"source": 0.62, "target": 0.77, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.66, "target": 0.97, "change": 0.31}, "mutag... | bbbp+plogp+qed | CC(C)COC(=O)Nc1cccc(NC(=O)NC2CCC([NH+](C)C)C2)c1 | CC(C)COC(=O)Nc1cccc(NC(=O)NC2CCCC2)c1 | {
"plogp": {
"source": -0.9,
"target": 2.52,
"change": 3.42
},
"qed": {
"source": 0.62,
"target": 0.77,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.66,
"target": 0.97,
"change": 0.31
},
"mutagenicity": {
... | 4 | train | seen | CC(C)COC(=O)Nc1cccc(NC(=O)NC2CCCC2)c1 | bbbp+plogp+qed |
mumoinstruct:train:4fb3b0e1f102c7d6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NCC(N)=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN(C)C </SMILES> | {"source_smiles": "Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NCC(N)=O", "properties": {"plogp": {"source": -1.51, "target": -0.19, "change": 1.32}, "qed": {"source": 0.53, "target": 0.83, "change": 0.3}, "drd2": {"source": 0.01, "target": 0.36, "change": 0.35}, "bbbp": {"source": 0.37, "target": 0.8, "change": 0.43},... | bbbp+plogp+qed | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NCC(N)=O | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN(C)C | {
"plogp": {
"source": -1.51,
"target": -0.19,
"change": 1.32
},
"qed": {
"source": 0.53,
"target": 0.83,
"change": 0.3
},
"drd2": {
"source": 0.01,
"target": 0.36,
"change": 0.35
},
"bbbp": {
"source": 0.37,
"target": 0.8,
"change": 0.43
},
"mutagenicit... | 1 | train | seen | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN(C)C | bbbp+plogp+qed |
mumoinstruct:train:c4a0ae5e3ceb6400 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OCC1([NH2+]C2CC2)CCCC([NH+]2CCCC2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> Oc1ccc(CC2([NH2+]C3CC3)CCCC([NH+]3CCCC3)C2)cc1 </SMILES> | {"source_smiles": "OCC1([NH2+]C2CC2)CCCC([NH+]2CCCC2)C1", "properties": {"plogp": {"source": -5.87, "target": -3.45, "change": 2.42}, "qed": {"source": 0.58, "target": 0.75, "change": 0.17}, "drd2": {"source": 0.01, "target": 0.11, "change": 0.1}, "bbbp": {"source": 0.13, "target": 0.37, "change": 0.24}, "mutagenicity"... | bbbp+plogp+qed | OCC1([NH2+]C2CC2)CCCC([NH+]2CCCC2)C1 | Oc1ccc(CC2([NH2+]C3CC3)CCCC([NH+]3CCCC3)C2)cc1 | {
"plogp": {
"source": -5.87,
"target": -3.45,
"change": 2.42
},
"qed": {
"source": 0.58,
"target": 0.75,
"change": 0.17
},
"drd2": {
"source": 0.01,
"target": 0.11,
"change": 0.1
},
"bbbp": {
"source": 0.13,
"target": 0.37,
"change": 0.24
},
"mutagenici... | 2 | train | seen | Oc1ccc(CC2([NH2+]C3CC3)CCCC([NH+]3CCCC3)C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:b0570c9d0521bb5a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(C(=O)Nc2cccc(Br)c2)cc1S(=O)(=O)N1CCCCCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> COc1ccc(C(=O)Nc2cccc(Br)c2)cc1OC </SMILES> | {"source_smiles": "COc1ccc(C(=O)Nc2cccc(Br)c2)cc1S(=O)(=O)N1CCCCCC1", "properties": {"plogp": {"source": -0.74, "target": 2.87, "change": 3.61}, "qed": {"source": 0.71, "target": 0.93, "change": 0.22}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.73, "target": 0.96, "change": 0.23}, "muta... | bbbp+plogp+qed | COc1ccc(C(=O)Nc2cccc(Br)c2)cc1S(=O)(=O)N1CCCCCC1 | COc1ccc(C(=O)Nc2cccc(Br)c2)cc1OC | {
"plogp": {
"source": -0.74,
"target": 2.87,
"change": 3.61
},
"qed": {
"source": 0.71,
"target": 0.93,
"change": 0.22
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.73,
"target": 0.96,
"change": 0.23
},
"mutagenicity": {
... | 5 | train | seen | COc1ccc(C(=O)Nc2cccc(Br)c2)cc1OC | bbbp+plogp+qed |
mumoinstruct:train:711dd7a2faf4867a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CC(=O)NCC1CN(c2ccc(N3Cc4ccccc4C3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -1.39, "target": 0.69, "change": 2.08}, "qed": {"source": 0.72, "target": 0.9, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.29, "target": 0.89, "change": 0.6}, "mut... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3Cc4ccccc4C3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.39,
"target": 0.69,
"change": 2.08
},
"qed": {
"source": 0.72,
"target": 0.9,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.29,
"target": 0.89,
"change": 0.6
},
"mutagenicity": {
... | 0 | train | seen | CC(=O)NCC1CN(c2ccc(N3Cc4ccccc4C3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:cc981b97b1952a98 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1ccnc1N1CCN(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> Cn1ccnc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1 </SMILES> | {"source_smiles": "Cn1ccnc1N1CCN(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1", "properties": {"plogp": {"source": -0.35, "target": 1.14, "change": 1.49}, "qed": {"source": 0.71, "target": 0.85, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.73, "target": 0.98, "change": 0.25}, "mu... | bbbp+plogp+qed | Cn1ccnc1N1CCN(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1 | Cn1ccnc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1 | {
"plogp": {
"source": -0.35,
"target": 1.14,
"change": 1.49
},
"qed": {
"source": 0.71,
"target": 0.85,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.73,
"target": 0.98,
"change": 0.25
},
"mutagenicity": {
... | 2 | train | seen | Cn1ccnc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:3d055c0d69386ea1 | 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> Nc1ccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)cc1 </SMILES> | {"source_smiles": "CCOC(=O)C=CC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -21.4, "target": -19.93, "change": 1.47}, "qed": {"source": 0.29, "target": 0.52, "change": 0.23}, "drd2": {"source": 0.02, "target": 0.77, "change": 0.75}, "bbbp": {"source": 0.62, "target": 0.85,... | bbbp+plogp+qed | CCOC(=O)C=CC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | Nc1ccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)cc1 | {
"plogp": {
"source": -21.4,
"target": -19.93,
"change": 1.47
},
"qed": {
"source": 0.29,
"target": 0.52,
"change": 0.23
},
"drd2": {
"source": 0.02,
"target": 0.77,
"change": 0.75
},
"bbbp": {
"source": 0.62,
"target": 0.85,
"change": 0.23
},
"mutageni... | 5 | train | seen | Nc1ccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)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> CCN1CCC(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": 2.79, "change": 2.73}, "qed": {"source": 0.46, "target": 0.71, "change": 0.25}, "drd2": {"source": 0.42, "target": 0.95, "change": 0.53}, "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 | CCN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1 | {
"plogp": {
"source": 0.06,
"target": 2.79,
"change": 2.73
},
"qed": {
"source": 0.46,
"target": 0.71,
"change": 0.25
},
"drd2": {
"source": 0.42,
"target": 0.95,
"change": 0.53
},
"bbbp": {
"source": 0.7,
"target": 0.97,
"change": 0.27
},
"mutagenicity... | 5 | train | seen | CCN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:5c7e9bfd6fbfba78 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NCCNC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> OC(CNCCOc1ccc(F)cc1)COc1ccccc1 </SMILES> | {"source_smiles": "NCCNC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1", "properties": {"plogp": {"source": -0.52, "target": 1.03, "change": 1.55}, "qed": {"source": 0.34, "target": 0.7, "change": 0.36}, "drd2": {"source": 0.37, "target": 0.85, "change": 0.48}, "bbbp": {"source": 0.31, "target": 0.8, "change": 0.49}, "mutagenicit... | bbbp+plogp+qed | NCCNC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1 | OC(CNCCOc1ccc(F)cc1)COc1ccccc1 | {
"plogp": {
"source": -0.52,
"target": 1.03,
"change": 1.55
},
"qed": {
"source": 0.34,
"target": 0.7,
"change": 0.36
},
"drd2": {
"source": 0.37,
"target": 0.85,
"change": 0.48
},
"bbbp": {
"source": 0.31,
"target": 0.8,
"change": 0.49
},
"mutagenicity... | 5 | train | seen | OC(CNCCOc1ccc(F)cc1)COc1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:aceb8b3e6d353ce2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)[NH+]1CCC(C(=O)NCc2ccc(C[NH+]3CCCCCCC3)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CSc1ccc(CNC(=O)C2CC[NH+](C(C)C)CC2)cc1 </SMILES> | {"source_smiles": "CC(C)[NH+]1CCC(C(=O)NCc2ccc(C[NH+]3CCCCCCC3)cc2)CC1", "properties": {"plogp": {"source": -8.82, "target": -0.6, "change": 8.22}, "qed": {"source": 0.68, "target": 0.81, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.19, "target": 0.48, "change": 0.29},... | bbbp+plogp+qed | CC(C)[NH+]1CCC(C(=O)NCc2ccc(C[NH+]3CCCCCCC3)cc2)CC1 | CSc1ccc(CNC(=O)C2CC[NH+](C(C)C)CC2)cc1 | {
"plogp": {
"source": -8.82,
"target": -0.6,
"change": 8.22
},
"qed": {
"source": 0.68,
"target": 0.81,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.19,
"target": 0.48,
"change": 0.29
},
"mutagenicity... | 5 | train | seen | CSc1ccc(CNC(=O)C2CC[NH+](C(C)C)CC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:0f873b459192410c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C([O-])CC[NH+]1CCC(n2nccc2NC(=O)c2ccccc2Cl)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> CCN1CCC(n2nccc2NC(=O)c2ccccc2Cl)CC1 </SMILES> | {"source_smiles": "O=C([O-])CC[NH+]1CCC(n2nccc2NC(=O)c2ccccc2Cl)CC1", "properties": {"plogp": {"source": -2.2, "target": 1.96, "change": 4.16}, "qed": {"source": 0.75, "target": 0.93, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.26, "target": 0.99, "change": 0.73}, "mutag... | bbbp+plogp+qed | O=C([O-])CC[NH+]1CCC(n2nccc2NC(=O)c2ccccc2Cl)CC1 | CCN1CCC(n2nccc2NC(=O)c2ccccc2Cl)CC1 | {
"plogp": {
"source": -2.2,
"target": 1.96,
"change": 4.16
},
"qed": {
"source": 0.75,
"target": 0.93,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.26,
"target": 0.99,
"change": 0.73
},
"mutagenicity": {
... | 5 | train | seen | CCN1CCC(n2nccc2NC(=O)c2ccccc2Cl)CC1 | bbbp+plogp+qed |
mumoinstruct:train:e15c570dcf98d741 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)N(Cc1ccc(NC(=O)C(=O)NC2CCC([NH+](C)C)C2)cc1)C(C)C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> CC(=O)N(Cc1ccc(NC(=O)C(=O)NC2CCCC2)cc1)C(C)C </SMILES> | {"source_smiles": "CC(=O)N(Cc1ccc(NC(=O)C(=O)NC2CCC([NH+](C)C)C2)cc1)C(C)C", "properties": {"plogp": {"source": -2.08, "target": 1.25, "change": 3.33}, "qed": {"source": 0.62, "target": 0.8, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.51, "target": 0.95, "change": 0.44},... | bbbp+plogp+qed | CC(=O)N(Cc1ccc(NC(=O)C(=O)NC2CCC([NH+](C)C)C2)cc1)C(C)C | CC(=O)N(Cc1ccc(NC(=O)C(=O)NC2CCCC2)cc1)C(C)C | {
"plogp": {
"source": -2.08,
"target": 1.25,
"change": 3.33
},
"qed": {
"source": 0.62,
"target": 0.8,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.51,
"target": 0.95,
"change": 0.44
},
"mutagenicity": {
... | 0 | train | seen | CC(=O)N(Cc1ccc(NC(=O)C(=O)NC2CCCC2)cc1)C(C)C | bbbp+plogp+qed |
mumoinstruct:train:bc491e0e5ea73be1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCc1ccc(C[NH+]2CCCCC2)cc1)NC1CC(=O)N(C2CC2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> CC(C)COc1ccc(CNC(=O)NC2CC(=O)N(C3CC3)C2)cc1 </SMILES> | {"source_smiles": "O=C(NCc1ccc(C[NH+]2CCCCC2)cc1)NC1CC(=O)N(C2CC2)C1", "properties": {"plogp": {"source": -1.87, "target": 0.55, "change": 2.42}, "qed": {"source": 0.69, "target": 0.8, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.56, "target": 0.91, "change": 0.35}, "m... | bbbp+plogp+qed | O=C(NCc1ccc(C[NH+]2CCCCC2)cc1)NC1CC(=O)N(C2CC2)C1 | CC(C)COc1ccc(CNC(=O)NC2CC(=O)N(C3CC3)C2)cc1 | {
"plogp": {
"source": -1.87,
"target": 0.55,
"change": 2.42
},
"qed": {
"source": 0.69,
"target": 0.8,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.56,
"target": 0.91,
"change": 0.35
},
"mutagenicity"... | 2 | train | seen | CC(C)COc1ccc(CNC(=O)NC2CC(=O)N(C3CC3)C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:584324e2f266c296 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC(C[NH3+])C(=O)N1CC2CCC[NH+]2CC1C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should... | <SMILES> CCC(Cc1cccc(Br)c1)C(=O)N1CC2CCC[NH+]2CC1C </SMILES> | {"source_smiles": "CCC(C[NH3+])C(=O)N1CC2CCC[NH+]2CC1C", "properties": {"plogp": {"source": -6.05, "target": -1.94, "change": 4.11}, "qed": {"source": 0.62, "target": 0.85, "change": 0.23}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.38, "target": 0.72, "change": 0.34}, "mutagenicity":... | bbbp+plogp+qed | CCC(C[NH3+])C(=O)N1CC2CCC[NH+]2CC1C | CCC(Cc1cccc(Br)c1)C(=O)N1CC2CCC[NH+]2CC1C | {
"plogp": {
"source": -6.05,
"target": -1.94,
"change": 4.11
},
"qed": {
"source": 0.62,
"target": 0.85,
"change": 0.23
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.38,
"target": 0.72,
"change": 0.34
},
"mutagenicity... | 4 | train | seen | CCC(Cc1cccc(Br)c1)C(=O)N1CC2CCC[NH+]2CC1C | bbbp+plogp+qed |
mumoinstruct:train:3c09450083e58da6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Nc1ccc(Cl)cn1)C1CCC[NH+](CCOCCO)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> COc1ccccc1C[NH+]1CCCC(C(=O)Nc2ccc(Cl)cn2)C1 </SMILES> | {"source_smiles": "O=C(Nc1ccc(Cl)cn1)C1CCC[NH+](CCOCCO)C1", "properties": {"plogp": {"source": -2.97, "target": -0.98, "change": 1.99}, "qed": {"source": 0.61, "target": 0.86, "change": 0.25}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.51, "target": 0.82, "change": 0.31}, "mutagenicity"... | bbbp+plogp+qed | O=C(Nc1ccc(Cl)cn1)C1CCC[NH+](CCOCCO)C1 | COc1ccccc1C[NH+]1CCCC(C(=O)Nc2ccc(Cl)cn2)C1 | {
"plogp": {
"source": -2.97,
"target": -0.98,
"change": 1.99
},
"qed": {
"source": 0.61,
"target": 0.86,
"change": 0.25
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.51,
"target": 0.82,
"change": 0.31
},
"mutagenicity": {
... | 4 | train | seen | COc1ccccc1C[NH+]1CCCC(C(=O)Nc2ccc(Cl)cn2)C1 | bbbp+plogp+qed |
mumoinstruct:train:8b5937aa0318675f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CSc1nc2ccccc2c(=O)n1CC1CCCO1)Nc1ccc2[nH]c(=O)[nH]c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QE... | <SMILES> Cc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2CC2CCCO2)c1C </SMILES> | {"source_smiles": "O=C(CSc1nc2ccccc2c(=O)n1CC1CCCO1)Nc1ccc2[nH]c(=O)[nH]c2c1", "properties": {"plogp": {"source": 0.42, "target": 1.74, "change": 1.32}, "qed": {"source": 0.31, "target": 0.48, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.6, "target": 0.95, "change": 0.35}... | bbbp+plogp+qed | O=C(CSc1nc2ccccc2c(=O)n1CC1CCCO1)Nc1ccc2[nH]c(=O)[nH]c2c1 | Cc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2CC2CCCO2)c1C | {
"plogp": {
"source": 0.42,
"target": 1.74,
"change": 1.32
},
"qed": {
"source": 0.31,
"target": 0.48,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.6,
"target": 0.95,
"change": 0.35
},
"mutagenicity": {
... | 1 | train | seen | Cc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2CC2CCCO2)c1C | bbbp+plogp+qed |
mumoinstruct:train:262ef8e73a29e2f8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(S(=O)(=O)NC(=O)Nc2cccc(S(N)(=O)=O)c2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CCOc1cccc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)c1 </SMILES> | {"source_smiles": "Cc1ccc(S(=O)(=O)NC(=O)Nc2cccc(S(N)(=O)=O)c2)cc1", "properties": {"plogp": {"source": 0.61, "target": 2.01, "change": 1.4}, "qed": {"source": 0.74, "target": 0.88, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.42, "target": 0.66, "change": 0.24}, "mutagen... | bbbp+plogp+qed | Cc1ccc(S(=O)(=O)NC(=O)Nc2cccc(S(N)(=O)=O)c2)cc1 | CCOc1cccc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)c1 | {
"plogp": {
"source": 0.61,
"target": 2.01,
"change": 1.4
},
"qed": {
"source": 0.74,
"target": 0.88,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.42,
"target": 0.66,
"change": 0.24
},
"mutagenicity": {
... | 4 | train | seen | CCOc1cccc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)c1 | bbbp+plogp+qed |
mumoinstruct:train:5ad8531bd3166a03 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(C(NC(=O)c2n[nH]c(=O)[nH]2)C2CCOCC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> COc1ccc(C(NC(=O)c2ccc[nH]2)C2CCOCC2)cc1 </SMILES> | {"source_smiles": "COc1ccc(C(NC(=O)c2n[nH]c(=O)[nH]2)C2CCOCC2)cc1", "properties": {"plogp": {"source": -0.92, "target": 0.82, "change": 1.74}, "qed": {"source": 0.76, "target": 0.89, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.57, "target": 0.81, "change": 0.24}, "mutage... | bbbp+plogp+qed | COc1ccc(C(NC(=O)c2n[nH]c(=O)[nH]2)C2CCOCC2)cc1 | COc1ccc(C(NC(=O)c2ccc[nH]2)C2CCOCC2)cc1 | {
"plogp": {
"source": -0.92,
"target": 0.82,
"change": 1.74
},
"qed": {
"source": 0.76,
"target": 0.89,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.57,
"target": 0.81,
"change": 0.24
},
"mutagenicity": {
... | 2 | train | seen | COc1ccc(C(NC(=O)c2ccc[nH]2)C2CCOCC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:1c78048bf5386bb8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCNC(C)(CN1CC[NH+]2CCCCC2C1)C(=O)OC </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should... | <SMILES> COC(=O)C(C)(CN1CC[NH+]2CCCCC2C1)Nc1ccccc1Cl </SMILES> | {"source_smiles": "CCNC(C)(CN1CC[NH+]2CCCCC2C1)C(=O)OC", "properties": {"plogp": {"source": -4.3, "target": -2.37, "change": 1.93}, "qed": {"source": 0.65, "target": 0.77, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.04, "change": 0.03}, "bbbp": {"source": 0.39, "target": 0.68, "change": 0.29}, "mutagenicity":... | bbbp+plogp+qed | CCNC(C)(CN1CC[NH+]2CCCCC2C1)C(=O)OC | COC(=O)C(C)(CN1CC[NH+]2CCCCC2C1)Nc1ccccc1Cl | {
"plogp": {
"source": -4.3,
"target": -2.37,
"change": 1.93
},
"qed": {
"source": 0.65,
"target": 0.77,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0.04,
"change": 0.03
},
"bbbp": {
"source": 0.39,
"target": 0.68,
"change": 0.29
},
"mutagenici... | 4 | train | seen | COC(=O)C(C)(CN1CC[NH+]2CCCCC2C1)Nc1ccccc1Cl | bbbp+plogp+qed |
mumoinstruct:train:ee1b46f674d740c8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)[NH+]1CCN(C2CCC([NH3+])(CO)C2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> CC(C)(C)[NH+]1CCN(C2CCC([NH3+])(Cc3ccc(O)cc3)C2)CC1 </SMILES> | {"source_smiles": "CC(C)(C)[NH+]1CCN(C2CCC([NH3+])(CO)C2)CC1", "properties": {"plogp": {"source": -5.57, "target": -3.34, "change": 2.23}, "qed": {"source": 0.56, "target": 0.75, "change": 0.19}, "drd2": {"source": 0.01, "target": 0.17, "change": 0.16}, "bbbp": {"source": 0.36, "target": 0.58, "change": 0.22}, "mutagen... | bbbp+plogp+qed | CC(C)(C)[NH+]1CCN(C2CCC([NH3+])(CO)C2)CC1 | CC(C)(C)[NH+]1CCN(C2CCC([NH3+])(Cc3ccc(O)cc3)C2)CC1 | {
"plogp": {
"source": -5.57,
"target": -3.34,
"change": 2.23
},
"qed": {
"source": 0.56,
"target": 0.75,
"change": 0.19
},
"drd2": {
"source": 0.01,
"target": 0.17,
"change": 0.16
},
"bbbp": {
"source": 0.36,
"target": 0.58,
"change": 0.22
},
"mutagenic... | 1 | train | seen | CC(C)(C)[NH+]1CCN(C2CCC([NH3+])(Cc3ccc(O)cc3)C2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:b6b73741acbbb275 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(N2CC(C(=O)Nc3ccc(S(=O)(=O)NCC4CCCO4)cc3)CC2=O)cc1Cl </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase Q... | <SMILES> CCc1ccc(NC(=O)C2CC(=O)N(c3ccc(C)c(Cl)c3)C2)cc1 </SMILES> | {"source_smiles": "Cc1ccc(N2CC(C(=O)Nc3ccc(S(=O)(=O)NCC4CCCO4)cc3)CC2=O)cc1Cl", "properties": {"plogp": {"source": 0.66, "target": 2.23, "change": 1.57}, "qed": {"source": 0.62, "target": 0.89, "change": 0.27}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.7, "target": 0.96, "change": 0.26... | bbbp+plogp+qed | Cc1ccc(N2CC(C(=O)Nc3ccc(S(=O)(=O)NCC4CCCO4)cc3)CC2=O)cc1Cl | CCc1ccc(NC(=O)C2CC(=O)N(c3ccc(C)c(Cl)c3)C2)cc1 | {
"plogp": {
"source": 0.66,
"target": 2.23,
"change": 1.57
},
"qed": {
"source": 0.62,
"target": 0.89,
"change": 0.27
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.7,
"target": 0.96,
"change": 0.26
},
"mutagenicity": {
... | 2 | train | seen | CCc1ccc(NC(=O)C2CC(=O)N(c3ccc(C)c(Cl)c3)C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:e84a96073aef2da6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1cccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CC(=O)N3)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CCc1cccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)c1 </SMILES> | {"source_smiles": "CCc1cccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CC(=O)N3)c1", "properties": {"plogp": {"source": -2.49, "target": 1.21, "change": 3.7}, "qed": {"source": 0.73, "target": 0.9, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.51, "target": 0.77, "change": 0.26}, "mutagen... | bbbp+plogp+qed | CCc1cccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CC(=O)N3)c1 | CCc1cccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)c1 | {
"plogp": {
"source": -2.49,
"target": 1.21,
"change": 3.7
},
"qed": {
"source": 0.73,
"target": 0.9,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.51,
"target": 0.77,
"change": 0.26
},
"mutagenicity": {
... | 5 | train | seen | CCc1cccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)c1 | bbbp+plogp+qed |
mumoinstruct:train:d514fdac10f0b15c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCCCC[NH+](C)C1CCCC1C[NH3+] </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only co... | <SMILES> CCCCC[NH+](C)C1CCCC1Cc1ccc([NH3+])cc1 </SMILES> | {"source_smiles": "CCCCC[NH+](C)C1CCCC1C[NH3+]", "properties": {"plogp": {"source": -4.4, "target": -2.4, "change": 2.0}, "qed": {"source": 0.57, "target": 0.71, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.04, "change": 0.04}, "bbbp": {"source": 0.62, "target": 0.83, "change": 0.21}, "mutagenicity": {"source":... | bbbp+plogp+qed | CCCCC[NH+](C)C1CCCC1C[NH3+] | CCCCC[NH+](C)C1CCCC1Cc1ccc([NH3+])cc1 | {
"plogp": {
"source": -4.4,
"target": -2.4,
"change": 2
},
"qed": {
"source": 0.57,
"target": 0.71,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0.04,
"change": 0.04
},
"bbbp": {
"source": 0.62,
"target": 0.83,
"change": 0.21
},
"mutagenicity": {
... | 1 | train | seen | CCCCC[NH+](C)C1CCCC1Cc1ccc([NH3+])cc1 | bbbp+plogp+qed |
mumoinstruct:train:2c6c56f04347dad3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(C)nc(NCc2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OCC4C)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CC1COc2c(CNC3CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 </SMILES> | {"source_smiles": "Cc1cc(C)nc(NCc2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OCC4C)c1", "properties": {"plogp": {"source": -20.47, "target": -0.35, "change": 20.12}, "qed": {"source": 0.7, "target": 0.9, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.37, "target": 0.65, "change": 0.28}, ... | bbbp+plogp+qed | Cc1cc(C)nc(NCc2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OCC4C)c1 | CC1COc2c(CNC3CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 | {
"plogp": {
"source": -20.47,
"target": -0.35,
"change": 20.12
},
"qed": {
"source": 0.7,
"target": 0.9,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.37,
"target": 0.65,
"change": 0.28
},
"mutagenicity"... | 4 | train | seen | CC1COc2c(CNC3CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 | bbbp+plogp+qed |
mumoinstruct:train:b5a5703f2db640b0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)CC1CC[NH+](CCC2CCCC2O)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> CCCC1CC[NH+](CCC2CCCC2O)CC1 </SMILES> | {"source_smiles": "C[NH+](C)CC1CC[NH+](CCC2CCCC2O)CC1", "properties": {"plogp": {"source": -5.52, "target": -2.38, "change": 3.14}, "qed": {"source": 0.58, "target": 0.75, "change": 0.17}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.21, "target": 0.6, "change": 0.39}, "mutagenicity": {... | bbbp+plogp+qed | C[NH+](C)CC1CC[NH+](CCC2CCCC2O)CC1 | CCCC1CC[NH+](CCC2CCCC2O)CC1 | {
"plogp": {
"source": -5.52,
"target": -2.38,
"change": 3.14
},
"qed": {
"source": 0.58,
"target": 0.75,
"change": 0.17
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.21,
"target": 0.6,
"change": 0.39
},
"mutagenicity"... | 1 | train | seen | CCCC1CC[NH+](CCC2CCCC2O)CC1 | bbbp+plogp+qed |
mumoinstruct:train:2388a406c72b7a69 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC[NH2+]CCNS(=O)(=O)c1cccc2cnccc12 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should... | <SMILES> CC(C)N(CCNS(=O)(=O)c1cccc2cnccc12)C(C)C </SMILES> | {"source_smiles": "CCC[NH2+]CCNS(=O)(=O)c1cccc2cnccc12", "properties": {"plogp": {"source": -1.4, "target": 1.13, "change": 2.53}, "qed": {"source": 0.73, "target": 0.84, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.02, "change": 0.02}, "bbbp": {"source": 0.51, "target": 0.95, "change": 0.44}, "mutagenicity": {... | bbbp+plogp+qed | CCC[NH2+]CCNS(=O)(=O)c1cccc2cnccc12 | CC(C)N(CCNS(=O)(=O)c1cccc2cnccc12)C(C)C | {
"plogp": {
"source": -1.4,
"target": 1.13,
"change": 2.53
},
"qed": {
"source": 0.73,
"target": 0.84,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0.02,
"change": 0.02
},
"bbbp": {
"source": 0.51,
"target": 0.95,
"change": 0.44
},
"mutagenicity":... | 1 | train | seen | CC(C)N(CCNS(=O)(=O)c1cccc2cnccc12)C(C)C | bbbp+plogp+qed |
mumoinstruct:train:faf0f445fcf19dd3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C=CC[NH+](CC(=O)[O-])Cc1ccccc1C#N </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should o... | <SMILES> C=CC[NH+](CC(=O)[O-])Cc1cccc2ccccc12 </SMILES> | {"source_smiles": "C=CC[NH+](CC(=O)[O-])Cc1ccccc1C#N", "properties": {"plogp": {"source": -4.08, "target": -2.6, "change": 1.48}, "qed": {"source": 0.63, "target": 0.75, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.2, "target": 0.67, "change": 0.47}, "mutagenicity": {"sou... | bbbp+plogp+qed | C=CC[NH+](CC(=O)[O-])Cc1ccccc1C#N | C=CC[NH+](CC(=O)[O-])Cc1cccc2ccccc12 | {
"plogp": {
"source": -4.08,
"target": -2.6,
"change": 1.48
},
"qed": {
"source": 0.63,
"target": 0.75,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.2,
"target": 0.67,
"change": 0.47
},
"mutagenicity": {
... | 0 | train | seen | C=CC[NH+](CC(=O)[O-])Cc1cccc2ccccc12 | bbbp+plogp+qed |
mumoinstruct:train:bdc84124926897cb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(N)C(O)C3)nc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(N)CC3)nc21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(N)C(O)C3)nc21", "properties": {"plogp": {"source": -2.2, "target": -0.13, "change": 2.07}, "qed": {"source": 0.71, "target": 0.87, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.13, "target": 0.53, "change": 0.4}, "mutag... | bbbp+plogp+qed | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(N)C(O)C3)nc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(N)CC3)nc21 | {
"plogp": {
"source": -2.2,
"target": -0.13,
"change": 2.07
},
"qed": {
"source": 0.71,
"target": 0.87,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.13,
"target": 0.53,
"change": 0.4
},
"mutagenicity":... | 4 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(N)CC3)nc21 | bbbp+plogp+qed |
mumoinstruct:train:3445acef4a14a829 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cc(C([NH3+])C2CN(C)CCO2)cn1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should onl... | <SMILES> CCn1cc(C(NC(=O)c2ccc(F)cc2)C2CN(C)CCO2)cn1 </SMILES> | {"source_smiles": "CCn1cc(C([NH3+])C2CN(C)CCO2)cn1", "properties": {"plogp": {"source": -3.28, "target": -0.56, "change": 2.72}, "qed": {"source": 0.76, "target": 0.9, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.55, "target": 0.92, "change": 0.37}, "mutagenicity": {"s... | bbbp+plogp+qed | CCn1cc(C([NH3+])C2CN(C)CCO2)cn1 | CCn1cc(C(NC(=O)c2ccc(F)cc2)C2CN(C)CCO2)cn1 | {
"plogp": {
"source": -3.28,
"target": -0.56,
"change": 2.72
},
"qed": {
"source": 0.76,
"target": 0.9,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.55,
"target": 0.92,
"change": 0.37
},
"mutagenicity... | 4 | train | seen | CCn1cc(C(NC(=O)c2ccc(F)cc2)C2CN(C)CCO2)cn1 | bbbp+plogp+qed |
mumoinstruct:train:1d38716aabcb2aa6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)CCOc1ccc(CN2CCOC(c3cccc(O)c3)C2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> COc1cccc(C2CN(Cc3cccc(O)c3)CCO2)c1 </SMILES> | {"source_smiles": "C[NH+](C)CCOc1ccc(CN2CCOC(c3cccc(O)c3)C2)cc1", "properties": {"plogp": {"source": -0.86, "target": 1.24, "change": 2.1}, "qed": {"source": 0.79, "target": 0.94, "change": 0.15}, "drd2": {"source": 0.11, "target": 0.19, "change": 0.08}, "bbbp": {"source": 0.32, "target": 0.88, "change": 0.56}, "mutage... | bbbp+plogp+qed | C[NH+](C)CCOc1ccc(CN2CCOC(c3cccc(O)c3)C2)cc1 | COc1cccc(C2CN(Cc3cccc(O)c3)CCO2)c1 | {
"plogp": {
"source": -0.86,
"target": 1.24,
"change": 2.1
},
"qed": {
"source": 0.79,
"target": 0.94,
"change": 0.15
},
"drd2": {
"source": 0.11,
"target": 0.19,
"change": 0.08
},
"bbbp": {
"source": 0.32,
"target": 0.88,
"change": 0.56
},
"mutagenicit... | 0 | train | seen | COc1cccc(C2CN(Cc3cccc(O)c3)CCO2)c1 | bbbp+plogp+qed |
mumoinstruct:train:23c0e1b571b4b34b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CCN(S(=O)(=O)c2ccccc2O)CC1)NC1CCN(Cc2ccc3cc(F)ccc3c2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> O=C(Cc1ccccc1)NC1CCN(Cc2ccc3cc(F)ccc3c2)C1 </SMILES> | {"source_smiles": "O=C(NC1CCN(S(=O)(=O)c2ccccc2O)CC1)NC1CCN(Cc2ccc3cc(F)ccc3c2)C1", "properties": {"plogp": {"source": 0.94, "target": 2.0, "change": 1.06}, "qed": {"source": 0.46, "target": 0.75, "change": 0.29}, "drd2": {"source": 0.32, "target": 0.67, "change": 0.35}, "bbbp": {"source": 0.72, "target": 0.98, "change... | bbbp+plogp+qed | O=C(NC1CCN(S(=O)(=O)c2ccccc2O)CC1)NC1CCN(Cc2ccc3cc(F)ccc3c2)C1 | O=C(Cc1ccccc1)NC1CCN(Cc2ccc3cc(F)ccc3c2)C1 | {
"plogp": {
"source": 0.94,
"target": 2,
"change": 1.06
},
"qed": {
"source": 0.46,
"target": 0.75,
"change": 0.29
},
"drd2": {
"source": 0.32,
"target": 0.67,
"change": 0.35
},
"bbbp": {
"source": 0.72,
"target": 0.98,
"change": 0.26
},
"mutagenicity":... | 0 | train | seen | O=C(Cc1ccccc1)NC1CCN(Cc2ccc3cc(F)ccc3c2)C1 | bbbp+plogp+qed |
mumoinstruct:train:27c2c7f3c2917131 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccccc1C(C)NC(=O)C[NH+]1CC(O)C(O)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> Cc1ccccc1C(C)NC(=O)C[NH+]1CCC(CO)CC1 </SMILES> | {"source_smiles": "Cc1ccccc1C(C)NC(=O)C[NH+]1CC(O)C(O)C1", "properties": {"plogp": {"source": -3.96, "target": -2.22, "change": 1.74}, "qed": {"source": 0.56, "target": 0.74, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.1, "target": 0.5, "change": 0.4}, "mutagenicity": ... | bbbp+plogp+qed | Cc1ccccc1C(C)NC(=O)C[NH+]1CC(O)C(O)C1 | Cc1ccccc1C(C)NC(=O)C[NH+]1CCC(CO)CC1 | {
"plogp": {
"source": -3.96,
"target": -2.22,
"change": 1.74
},
"qed": {
"source": 0.56,
"target": 0.74,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.1,
"target": 0.5,
"change": 0.4
},
"mutagenicity": ... | 5 | train | seen | Cc1ccccc1C(C)NC(=O)C[NH+]1CCC(CO)CC1 | bbbp+plogp+qed |
mumoinstruct:train:7982c499f68dc0e4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+](CC)Cc1ccc(CNC(=O)N2CCOCC2C2CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> O=C(NCc1ccc(-n2cncn2)cc1)N1CCOCC1C1CC1 </SMILES> | {"source_smiles": "CC[NH+](CC)Cc1ccc(CNC(=O)N2CCOCC2C2CC2)cc1", "properties": {"plogp": {"source": -1.38, "target": -0.28, "change": 1.1}, "qed": {"source": 0.78, "target": 0.93, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.65, "target": 0.95, "change": 0.3}, "mutagenicit... | bbbp+plogp+qed | CC[NH+](CC)Cc1ccc(CNC(=O)N2CCOCC2C2CC2)cc1 | O=C(NCc1ccc(-n2cncn2)cc1)N1CCOCC1C1CC1 | {
"plogp": {
"source": -1.38,
"target": -0.28,
"change": 1.1
},
"qed": {
"source": 0.78,
"target": 0.93,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.65,
"target": 0.95,
"change": 0.3
},
"mutagenicity": {
... | 0 | train | seen | O=C(NCc1ccc(-n2cncn2)cc1)N1CCOCC1C1CC1 | bbbp+plogp+qed |
mumoinstruct:train:0b524541690655ff | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=c1cc(C(F)(F)F)c2cc3c(cc2[nH]1)OCC(CO)N3CC(F)(F)F </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> CCC1COc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc2N1CC1CC1 </SMILES> | {"source_smiles": "O=c1cc(C(F)(F)F)c2cc3c(cc2[nH]1)OCC(CO)N3CC(F)(F)F", "properties": {"plogp": {"source": -0.18, "target": 0.88, "change": 1.06}, "qed": {"source": 0.78, "target": 0.91, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.04, "change": 0.03}, "bbbp": {"source": 0.72, "target": 0.98, "change": 0.26}, ... | bbbp+plogp+qed | O=c1cc(C(F)(F)F)c2cc3c(cc2[nH]1)OCC(CO)N3CC(F)(F)F | CCC1COc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc2N1CC1CC1 | {
"plogp": {
"source": -0.18,
"target": 0.88,
"change": 1.06
},
"qed": {
"source": 0.78,
"target": 0.91,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0.04,
"change": 0.03
},
"bbbp": {
"source": 0.72,
"target": 0.98,
"change": 0.26
},
"mutagenici... | 1 | train | seen | CCC1COc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc2N1CC1CC1 | bbbp+plogp+qed |
mumoinstruct:train:c60eb18aca763c62 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cccc(C(CNC(=O)c2cc[n+]([O-])cc2)[NH+]2CCCC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> COc1cccc(C(CNC(=O)c2cc(Cl)ccn2)[NH+]2CCCC2)c1 </SMILES> | {"source_smiles": "COc1cccc(C(CNC(=O)c2cc[n+]([O-])cc2)[NH+]2CCCC2)c1", "properties": {"plogp": {"source": -2.36, "target": -1.1, "change": 1.26}, "qed": {"source": 0.59, "target": 0.83, "change": 0.24}, "drd2": {"source": 0.01, "target": 0.02, "change": 0.01}, "bbbp": {"source": 0.16, "target": 0.49, "change": 0.33}, ... | bbbp+plogp+qed | COc1cccc(C(CNC(=O)c2cc[n+]([O-])cc2)[NH+]2CCCC2)c1 | COc1cccc(C(CNC(=O)c2cc(Cl)ccn2)[NH+]2CCCC2)c1 | {
"plogp": {
"source": -2.36,
"target": -1.1,
"change": 1.26
},
"qed": {
"source": 0.59,
"target": 0.83,
"change": 0.24
},
"drd2": {
"source": 0.01,
"target": 0.02,
"change": 0.01
},
"bbbp": {
"source": 0.16,
"target": 0.49,
"change": 0.33
},
"mutagenici... | 4 | train | seen | COc1cccc(C(CNC(=O)c2cc(Cl)ccn2)[NH+]2CCCC2)c1 | bbbp+plogp+qed |
mumoinstruct:train:3ae49be529125ffe | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(-c3nnc(C[S+](C)[O-])s3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> CC(=O)NCC1CN(c2ccc(-c3nncs3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(-c3nnc(C[S+](C)[O-])s3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -1.39, "target": -0.36, "change": 1.03}, "qed": {"source": 0.72, "target": 0.92, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.58, "target": 0.8, "change": 0.22}... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(-c3nnc(C[S+](C)[O-])s3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(-c3nncs3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.39,
"target": -0.36,
"change": 1.03
},
"qed": {
"source": 0.72,
"target": 0.92,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.58,
"target": 0.8,
"change": 0.22
},
"mutagenicity": {
... | 4 | train | seen | CC(=O)NCC1CN(c2ccc(-c3nncs3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:7b1b575dc7cf62eb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)NCc2ccco2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> Cc1ccc(C(=O)OCC(=O)NCc2ccco2)cc1 </SMILES> | {"source_smiles": "CN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)NCc2ccco2)cc1", "properties": {"plogp": {"source": 0.43, "target": 1.49, "change": 1.06}, "qed": {"source": 0.73, "target": 0.85, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.58, "target": 0.93, "change": 0.35}, "mutageni... | bbbp+plogp+qed | CN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)NCc2ccco2)cc1 | Cc1ccc(C(=O)OCC(=O)NCc2ccco2)cc1 | {
"plogp": {
"source": 0.43,
"target": 1.49,
"change": 1.06
},
"qed": {
"source": 0.73,
"target": 0.85,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.58,
"target": 0.93,
"change": 0.35
},
"mutagenicity": {
... | 0 | train | seen | Cc1ccc(C(=O)OCC(=O)NCc2ccco2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:40e3d7212781f551 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N=C(N)NCCOCCOCCNC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase Q... | <SMILES> Nc1ccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)cc1 </SMILES> | {"source_smiles": "N=C(N)NCCOCCOCCNC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -21.71, "target": -19.93, "change": 1.78}, "qed": {"source": 0.13, "target": 0.52, "change": 0.39}, "drd2": {"source": 0.04, "target": 0.77, "change": 0.73}, "bbbp": {"source": 0.48, "target": 0.85, "chang... | bbbp+plogp+qed | N=C(N)NCCOCCOCCNC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | Nc1ccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)cc1 | {
"plogp": {
"source": -21.71,
"target": -19.93,
"change": 1.78
},
"qed": {
"source": 0.13,
"target": 0.52,
"change": 0.39
},
"drd2": {
"source": 0.04,
"target": 0.77,
"change": 0.73
},
"bbbp": {
"source": 0.48,
"target": 0.85,
"change": 0.37
},
"mutagen... | 2 | train | seen | Nc1ccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)cc1 | bbbp+plogp+qed |
mumoinstruct:train:c60a5901ec0df91e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CN(CCC(=O)NCC(=O)O)CCC1(C)c1cccc(O)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> CCN1CCC(C)(c2cccc(O)c2)C(C)C1 </SMILES> | {"source_smiles": "CC1CN(CCC(=O)NCC(=O)O)CCC1(C)c1cccc(O)c1", "properties": {"plogp": {"source": -0.51, "target": 0.58, "change": 1.09}, "qed": {"source": 0.73, "target": 0.85, "change": 0.12}, "drd2": {"source": 0.07, "target": 0.18, "change": 0.11}, "bbbp": {"source": 0.71, "target": 0.98, "change": 0.27}, "mutagenic... | bbbp+plogp+qed | CC1CN(CCC(=O)NCC(=O)O)CCC1(C)c1cccc(O)c1 | CCN1CCC(C)(c2cccc(O)c2)C(C)C1 | {
"plogp": {
"source": -0.51,
"target": 0.58,
"change": 1.09
},
"qed": {
"source": 0.73,
"target": 0.85,
"change": 0.12
},
"drd2": {
"source": 0.07,
"target": 0.18,
"change": 0.11
},
"bbbp": {
"source": 0.71,
"target": 0.98,
"change": 0.27
},
"mutagenici... | 0 | train | seen | CCN1CCC(C)(c2cccc(O)c2)C(C)C1 | bbbp+plogp+qed |
mumoinstruct:train:9b83a0bad51523d1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cccc(NC(=O)C(=O)NC2CC[NH+](Cc3ccccc3)CC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> COc1cccc(NC(=O)C(=O)NC2CCCCC2)c1 </SMILES> | {"source_smiles": "COc1cccc(NC(=O)C(=O)NC2CC[NH+](Cc3ccccc3)CC2)c1", "properties": {"plogp": {"source": -0.81, "target": 1.44, "change": 2.25}, "qed": {"source": 0.69, "target": 0.83, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.58, "target": 0.97, "change": 0.39}, "mutag... | bbbp+plogp+qed | COc1cccc(NC(=O)C(=O)NC2CC[NH+](Cc3ccccc3)CC2)c1 | COc1cccc(NC(=O)C(=O)NC2CCCCC2)c1 | {
"plogp": {
"source": -0.81,
"target": 1.44,
"change": 2.25
},
"qed": {
"source": 0.69,
"target": 0.83,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.58,
"target": 0.97,
"change": 0.39
},
"mutagenicity": {
... | 4 | train | seen | COc1cccc(NC(=O)C(=O)NC2CCCCC2)c1 | bbbp+plogp+qed |
mumoinstruct:train:da905b8e792dad4d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CN(S(=O)(=O)NC(C(=O)[O-])C(C)O)CC(C)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> CC1CN(S(=O)(=O)NC(C(=O)[O-])C(C)C)CC(C)O1 </SMILES> | {"source_smiles": "CC1CN(S(=O)(=O)NC(C(=O)[O-])C(C)O)CC(C)O1", "properties": {"plogp": {"source": -4.59, "target": -3.45, "change": 1.14}, "qed": {"source": 0.58, "target": 0.68, "change": 0.1}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.27, "target": 0.57, "change": 0.3}, "mutagenicity... | bbbp+plogp+qed | CC1CN(S(=O)(=O)NC(C(=O)[O-])C(C)O)CC(C)O1 | CC1CN(S(=O)(=O)NC(C(=O)[O-])C(C)C)CC(C)O1 | {
"plogp": {
"source": -4.59,
"target": -3.45,
"change": 1.14
},
"qed": {
"source": 0.58,
"target": 0.68,
"change": 0.1
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.27,
"target": 0.57,
"change": 0.3
},
"mutagenicity": {
... | 2 | train | seen | CC1CN(S(=O)(=O)NC(C(=O)[O-])C(C)C)CC(C)O1 | bbbp+plogp+qed |
mumoinstruct:train:28ce6f28b32b2b7b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1C[NH+](CC2(C)CC[NH2+]C2)CC1C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should onl... | <SMILES> CC1C[NH+](CC2(C)CC[NH2+]C2)CC1Cc1ccccc1 </SMILES> | {"source_smiles": "CC1C[NH+](CC2(C)CC[NH2+]C2)CC1C", "properties": {"plogp": {"source": -6.47, "target": -4.19, "change": 2.28}, "qed": {"source": 0.58, "target": 0.79, "change": 0.21}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.28, "target": 0.59, "change": 0.31}, "mutagenicity": {"s... | bbbp+plogp+qed | CC1C[NH+](CC2(C)CC[NH2+]C2)CC1C | CC1C[NH+](CC2(C)CC[NH2+]C2)CC1Cc1ccccc1 | {
"plogp": {
"source": -6.47,
"target": -4.19,
"change": 2.28
},
"qed": {
"source": 0.58,
"target": 0.79,
"change": 0.21
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.28,
"target": 0.59,
"change": 0.31
},
"mutagenicity... | 0 | train | seen | CC1C[NH+](CC2(C)CC[NH2+]C2)CC1Cc1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:2ecb38ba825cd9cd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(O)CC[NH+](C)C(C)C(=O)Nc1ccc(CC#N)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> CC(C)CC[NH+](C)C(C)C(=O)Nc1ccc(CC#N)cc1 </SMILES> | {"source_smiles": "CC(O)CC[NH+](C)C(C)C(=O)Nc1ccc(CC#N)cc1", "properties": {"plogp": {"source": -2.58, "target": -1.37, "change": 1.21}, "qed": {"source": 0.68, "target": 0.8, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.19, "target": 0.73, "change": 0.54}, "mutagenicity"... | bbbp+plogp+qed | CC(O)CC[NH+](C)C(C)C(=O)Nc1ccc(CC#N)cc1 | CC(C)CC[NH+](C)C(C)C(=O)Nc1ccc(CC#N)cc1 | {
"plogp": {
"source": -2.58,
"target": -1.37,
"change": 1.21
},
"qed": {
"source": 0.68,
"target": 0.8,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.19,
"target": 0.73,
"change": 0.54
},
"mutagenicity": {
... | 2 | train | seen | CC(C)CC[NH+](C)C(C)C(=O)Nc1ccc(CC#N)cc1 | bbbp+plogp+qed |
mumoinstruct:train:ac18b7ebf96dc4f1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(CN(C)C(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)no1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> Cc1cc(CN(C)C(=O)NCc2cccc(Br)c2)no1 </SMILES> | {"source_smiles": "Cc1cc(CN(C)C(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)no1", "properties": {"plogp": {"source": -0.64, "target": 1.63, "change": 2.27}, "qed": {"source": 0.83, "target": 0.93, "change": 0.1}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.53, "target": 0.98, "change": 0.45}, "mutageni... | bbbp+plogp+qed | Cc1cc(CN(C)C(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)no1 | Cc1cc(CN(C)C(=O)NCc2cccc(Br)c2)no1 | {
"plogp": {
"source": -0.64,
"target": 1.63,
"change": 2.27
},
"qed": {
"source": 0.83,
"target": 0.93,
"change": 0.1
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.53,
"target": 0.98,
"change": 0.45
},
"mutagenicity": {
... | 5 | train | seen | Cc1cc(CN(C)C(=O)NCc2cccc(Br)c2)no1 | bbbp+plogp+qed |
mumoinstruct:train:c79c8b653c96bc5c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COCc1cc(CNC(=O)C2CCC(=O)N(Cc3cccc(OC)c3)C2)[nH]n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> COc1cccc(CN2CC(C(=O)NCc3ccc(C)o3)CCC2=O)c1 </SMILES> | {"source_smiles": "COCc1cc(CNC(=O)C2CCC(=O)N(Cc3cccc(OC)c3)C2)[nH]n1", "properties": {"plogp": {"source": -0.28, "target": 0.84, "change": 1.12}, "qed": {"source": 0.72, "target": 0.86, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.66, "target": 0.89, "change": 0.23}, "mut... | bbbp+plogp+qed | COCc1cc(CNC(=O)C2CCC(=O)N(Cc3cccc(OC)c3)C2)[nH]n1 | COc1cccc(CN2CC(C(=O)NCc3ccc(C)o3)CCC2=O)c1 | {
"plogp": {
"source": -0.28,
"target": 0.84,
"change": 1.12
},
"qed": {
"source": 0.72,
"target": 0.86,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.66,
"target": 0.89,
"change": 0.23
},
"mutagenicity": {
... | 5 | train | seen | COc1cccc(CN2CC(C(=O)NCc3ccc(C)o3)CCC2=O)c1 | bbbp+plogp+qed |
mumoinstruct:train:0b91690c100c8e53 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1nccnc1C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1 </SMILES> | {"source_smiles": "O=C(O)c1nccnc1C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1", "properties": {"plogp": {"source": -0.22, "target": 1.47, "change": 1.69}, "qed": {"source": 0.75, "target": 0.92, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.31, "target": 0.88, "change": 0.57}, "mutag... | bbbp+plogp+qed | O=C(O)c1nccnc1C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 | O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1 | {
"plogp": {
"source": -0.22,
"target": 1.47,
"change": 1.69
},
"qed": {
"source": 0.75,
"target": 0.92,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.31,
"target": 0.88,
"change": 0.57
},
"mutagenicity": {
... | 2 | train | seen | O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:023c6c881be6e6de | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1noc(C2CCN(C(=O)NCc3cc[nH+]c(N4CC[NH+](C)CC4)c3)CC2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> Cc1noc(C2CCN(C(=O)NCc3cc[nH+]c(N4CCCC4)c3)CC2)n1 </SMILES> | {"source_smiles": "Cc1noc(C2CCN(C(=O)NCc3cc[nH+]c(N4CC[NH+](C)CC4)c3)CC2)n1", "properties": {"plogp": {"source": -3.18, "target": -0.52, "change": 2.66}, "qed": {"source": 0.73, "target": 0.89, "change": 0.16}, "drd2": {"source": 0.02, "target": 0.01, "change": -0.01}, "bbbp": {"source": 0.2, "target": 0.89, "change": ... | bbbp+plogp+qed | Cc1noc(C2CCN(C(=O)NCc3cc[nH+]c(N4CC[NH+](C)CC4)c3)CC2)n1 | Cc1noc(C2CCN(C(=O)NCc3cc[nH+]c(N4CCCC4)c3)CC2)n1 | {
"plogp": {
"source": -3.18,
"target": -0.52,
"change": 2.66
},
"qed": {
"source": 0.73,
"target": 0.89,
"change": 0.16
},
"drd2": {
"source": 0.02,
"target": 0.01,
"change": -0.01
},
"bbbp": {
"source": 0.2,
"target": 0.89,
"change": 0.69
},
"mutagenic... | 2 | train | seen | Cc1noc(C2CCN(C(=O)NCc3cc[nH+]c(N4CCCC4)c3)CC2)n1 | bbbp+plogp+qed |
mumoinstruct:train:7a0a6354c405a3ed | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(C)n2nc(CC(=O)NC3CC[NH+](C)CC3)nc2n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> Cc1cc(C)n2nc(CC(=O)NCC(C3CC3)C3CC3)nc2n1 </SMILES> | {"source_smiles": "Cc1cc(C)n2nc(CC(=O)NC3CC[NH+](C)CC3)nc2n1", "properties": {"plogp": {"source": -2.9, "target": 0.12, "change": 3.02}, "qed": {"source": 0.77, "target": 0.88, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.64, "target": 0.98, "change": 0.34}, "mutagenicity... | bbbp+plogp+qed | Cc1cc(C)n2nc(CC(=O)NC3CC[NH+](C)CC3)nc2n1 | Cc1cc(C)n2nc(CC(=O)NCC(C3CC3)C3CC3)nc2n1 | {
"plogp": {
"source": -2.9,
"target": 0.12,
"change": 3.02
},
"qed": {
"source": 0.77,
"target": 0.88,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.64,
"target": 0.98,
"change": 0.34
},
"mutagenicity": {
... | 4 | train | seen | Cc1cc(C)n2nc(CC(=O)NCC(C3CC3)C3CC3)nc2n1 | bbbp+plogp+qed |
mumoinstruct:train:3dbe677533a9928b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(NC(=O)C2CSC3(C)CCC(=O)N23)cc1S(=O)(=O)N1CCOCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> Cc1ccc(NC(=O)C2CC2)cc1S(=O)(=O)N1CCOCC1 </SMILES> | {"source_smiles": "Cc1ccc(NC(=O)C2CSC3(C)CCC(=O)N23)cc1S(=O)(=O)N1CCOCC1", "properties": {"plogp": {"source": -0.85, "target": 0.73, "change": 1.58}, "qed": {"source": 0.76, "target": 0.91, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.74, "target": 0.98, "change": 0.24}, ... | bbbp+plogp+qed | Cc1ccc(NC(=O)C2CSC3(C)CCC(=O)N23)cc1S(=O)(=O)N1CCOCC1 | Cc1ccc(NC(=O)C2CC2)cc1S(=O)(=O)N1CCOCC1 | {
"plogp": {
"source": -0.85,
"target": 0.73,
"change": 1.58
},
"qed": {
"source": 0.76,
"target": 0.91,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.74,
"target": 0.98,
"change": 0.24
},
"mutagenicity": {
... | 5 | train | seen | Cc1ccc(NC(=O)C2CC2)cc1S(=O)(=O)N1CCOCC1 | bbbp+plogp+qed |
mumoinstruct:train:c3ce2b7b190674ad | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OCC(NCC1CCN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1)c1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> c1ccc(NCC2CCN(CCc3c[nH]c4ccc(-n5cnnc5)cc34)C2)cc1 </SMILES> | {"source_smiles": "OCC(NCC1CCN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1)c1ccccc1", "properties": {"plogp": {"source": 0.08, "target": 1.15, "change": 1.07}, "qed": {"source": 0.38, "target": 0.51, "change": 0.13}, "drd2": {"source": 0.71, "target": 0.39, "change": -0.32}, "bbbp": {"source": 0.51, "target": 0.95, "change": 0.44}... | bbbp+plogp+qed | OCC(NCC1CCN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1)c1ccccc1 | c1ccc(NCC2CCN(CCc3c[nH]c4ccc(-n5cnnc5)cc34)C2)cc1 | {
"plogp": {
"source": 0.08,
"target": 1.15,
"change": 1.07
},
"qed": {
"source": 0.38,
"target": 0.51,
"change": 0.13
},
"drd2": {
"source": 0.71,
"target": 0.39,
"change": -0.32
},
"bbbp": {
"source": 0.51,
"target": 0.95,
"change": 0.44
},
"mutagenici... | 2 | train | seen | c1ccc(NCC2CCN(CCc3c[nH]c4ccc(-n5cnnc5)cc34)C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:8c15b111a6f87f31 | 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> CC1(CN)CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 </SMILES> | {"source_smiles": "NC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1N", "properties": {"plogp": {"source": -1.56, "target": -0.16, "change": 1.4}, "qed": {"source": 0.75, "target": 0.87, "change": 0.12}, "drd2": {"source": 0.03, "target": 0.04, "change": 0.01}, "bbbp": {"source": 0.3, "target": 0.54, "change": 0.24}, "mutag... | bbbp+plogp+qed | NC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1N | CC1(CN)CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 | {
"plogp": {
"source": -1.56,
"target": -0.16,
"change": 1.4
},
"qed": {
"source": 0.75,
"target": 0.87,
"change": 0.12
},
"drd2": {
"source": 0.03,
"target": 0.04,
"change": 0.01
},
"bbbp": {
"source": 0.3,
"target": 0.54,
"change": 0.24
},
"mutagenicit... | 2 | train | seen | CC1(CN)CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 | bbbp+plogp+qed |
mumoinstruct:train:da9e0a0840840ee5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+]1CCN(CC(O)COCc2ccccc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> OC(COCc1ccccc1)CN1CCN(c2ccccc2)CC1 </SMILES> | {"source_smiles": "CC[NH+]1CCN(CC(O)COCc2ccccc2)CC1", "properties": {"plogp": {"source": -2.49, "target": 1.1, "change": 3.59}, "qed": {"source": 0.72, "target": 0.85, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.18, "change": 0.18}, "bbbp": {"source": 0.21, "target": 0.95, "change": 0.74}, "mutagenicity": {"so... | bbbp+plogp+qed | CC[NH+]1CCN(CC(O)COCc2ccccc2)CC1 | OC(COCc1ccccc1)CN1CCN(c2ccccc2)CC1 | {
"plogp": {
"source": -2.49,
"target": 1.1,
"change": 3.59
},
"qed": {
"source": 0.72,
"target": 0.85,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0.18,
"change": 0.18
},
"bbbp": {
"source": 0.21,
"target": 0.95,
"change": 0.74
},
"mutagenicity":... | 2 | train | seen | OC(COCc1ccccc1)CN1CCN(c2ccccc2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:b980f831eef9e0e0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Nc1nccc(-c2cc3c(n2CCO)CCNC3=O)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> CCCn1c(-c2ccnc(N)n2)cc2c1CCNC2=O </SMILES> | {"source_smiles": "Nc1nccc(-c2cc3c(n2CCO)CCNC3=O)n1", "properties": {"plogp": {"source": -1.49, "target": -0.4, "change": 1.09}, "qed": {"source": 0.72, "target": 0.88, "change": 0.16}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.69, "target": 0.94, "change": 0.25}, "mutagenicity": {"s... | bbbp+plogp+qed | Nc1nccc(-c2cc3c(n2CCO)CCNC3=O)n1 | CCCn1c(-c2ccnc(N)n2)cc2c1CCNC2=O | {
"plogp": {
"source": -1.49,
"target": -0.4,
"change": 1.09
},
"qed": {
"source": 0.72,
"target": 0.88,
"change": 0.16
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.69,
"target": 0.94,
"change": 0.25
},
"mutagenicity"... | 0 | train | seen | CCCn1c(-c2ccnc(N)n2)cc2c1CCNC2=O | bbbp+plogp+qed |
mumoinstruct:train:3fd39ed71977db35 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1csc(=O)n1CCC(=O)C(C#N)c1nc(-c2ccc(C#N)cc2)cs1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> N#Cc1ccc(-c2csc(C(C#N)C(=O)CCC3CCCC3)n2)cc1 </SMILES> | {"source_smiles": "Cc1csc(=O)n1CCC(=O)C(C#N)c1nc(-c2ccc(C#N)cc2)cs1", "properties": {"plogp": {"source": 0.67, "target": 1.91, "change": 1.24}, "qed": {"source": 0.64, "target": 0.75, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.52, "target": 0.83, "change": 0.31}, "mutag... | bbbp+plogp+qed | Cc1csc(=O)n1CCC(=O)C(C#N)c1nc(-c2ccc(C#N)cc2)cs1 | N#Cc1ccc(-c2csc(C(C#N)C(=O)CCC3CCCC3)n2)cc1 | {
"plogp": {
"source": 0.67,
"target": 1.91,
"change": 1.24
},
"qed": {
"source": 0.64,
"target": 0.75,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.52,
"target": 0.83,
"change": 0.31
},
"mutagenicity": {
... | 4 | train | seen | N#Cc1ccc(-c2csc(C(C#N)C(=O)CCC3CCCC3)n2)cc1 | bbbp+plogp+qed |
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