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:1c569837ec1e603f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)S(=O)(=O)c1ccc(C(=O)Nc2cc(=O)n(C)c(=O)n2C)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> Cn1c(NC(=O)c2ccc(Cl)cc2)cc(=O)n(C)c1=O </SMILES> | {"source_smiles": "CN(C)S(=O)(=O)c1ccc(C(=O)Nc2cc(=O)n(C)c(=O)n2C)cc1", "properties": {"plogp": {"source": -0.83, "target": 0.4, "change": 1.23}, "qed": {"source": 0.79, "target": 0.9, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.72, "target": 0.93, "change": 0.21}, "muta... | bbbp+plogp+qed | CN(C)S(=O)(=O)c1ccc(C(=O)Nc2cc(=O)n(C)c(=O)n2C)cc1 | Cn1c(NC(=O)c2ccc(Cl)cc2)cc(=O)n(C)c1=O | {
"plogp": {
"source": -0.83,
"target": 0.4,
"change": 1.23
},
"qed": {
"source": 0.79,
"target": 0.9,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.72,
"target": 0.93,
"change": 0.21
},
"mutagenicity": {
... | 2 | train | seen | Cn1c(NC(=O)c2ccc(Cl)cc2)cc(=O)n(C)c1=O | bbbp+plogp+qed |
mumoinstruct:train:553f62807c4fc04e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)CNC(=O)c1cccc(NC(=O)c2ccccc2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> CC(C)CNC(=O)c1cccc(NC(=O)c2ccccc2)c1 </SMILES> | {"source_smiles": "O=C(O)CNC(=O)c1cccc(NC(=O)c2ccccc2)c1", "properties": {"plogp": {"source": 1.5, "target": 2.62, "change": 1.12}, "qed": {"source": 0.78, "target": 0.89, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.67, "target": 0.92, "change": 0.25}, "mutagenicity": {"... | bbbp+plogp+qed | O=C(O)CNC(=O)c1cccc(NC(=O)c2ccccc2)c1 | CC(C)CNC(=O)c1cccc(NC(=O)c2ccccc2)c1 | {
"plogp": {
"source": 1.5,
"target": 2.62,
"change": 1.12
},
"qed": {
"source": 0.78,
"target": 0.89,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.67,
"target": 0.92,
"change": 0.25
},
"mutagenicity": {
... | 4 | train | seen | CC(C)CNC(=O)c1cccc(NC(=O)c2ccccc2)c1 | bbbp+plogp+qed |
mumoinstruct:train:3c3eb52cfe520f75 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCNC(c1cnn(C)c1)C(C)(C)[NH+](C)C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> CCNC(c1cnn(-c2cc(F)cc(F)c2)c1)C(C)(C)[NH+](C)C </SMILES> | {"source_smiles": "CCNC(c1cnn(C)c1)C(C)(C)[NH+](C)C", "properties": {"plogp": {"source": -3.01, "target": -1.39, "change": 1.62}, "qed": {"source": 0.74, "target": 0.85, "change": 0.11}, "drd2": {"source": 0.03, "target": 0.02, "change": -0.01}, "bbbp": {"source": 0.32, "target": 0.59, "change": 0.27}, "mutagenicity": ... | bbbp+plogp+qed | CCNC(c1cnn(C)c1)C(C)(C)[NH+](C)C | CCNC(c1cnn(-c2cc(F)cc(F)c2)c1)C(C)(C)[NH+](C)C | {
"plogp": {
"source": -3.01,
"target": -1.39,
"change": 1.62
},
"qed": {
"source": 0.74,
"target": 0.85,
"change": 0.11
},
"drd2": {
"source": 0.03,
"target": 0.02,
"change": -0.01
},
"bbbp": {
"source": 0.32,
"target": 0.59,
"change": 0.27
},
"mutageni... | 2 | train | seen | CCNC(c1cnn(-c2cc(F)cc(F)c2)c1)C(C)(C)[NH+](C)C | bbbp+plogp+qed |
mumoinstruct:train:a3e1435e845b33b9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+](CC)CCNC(=O)C1CCC(C[NH3+])O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should... | <SMILES> CC(C)CCNC(=O)C1CCC(C[NH3+])O1 </SMILES> | {"source_smiles": "CC[NH+](CC)CCNC(=O)C1CCC(C[NH3+])O1", "properties": {"plogp": {"source": -5.71, "target": -2.58, "change": 3.13}, "qed": {"source": 0.48, "target": 0.67, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.23, "target": 0.86, "change": 0.63}, "mutagenicity": {... | bbbp+plogp+qed | CC[NH+](CC)CCNC(=O)C1CCC(C[NH3+])O1 | CC(C)CCNC(=O)C1CCC(C[NH3+])O1 | {
"plogp": {
"source": -5.71,
"target": -2.58,
"change": 3.13
},
"qed": {
"source": 0.48,
"target": 0.67,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.23,
"target": 0.86,
"change": 0.63
},
"mutagenicity": {
... | 5 | train | seen | CC(C)CCNC(=O)C1CCC(C[NH3+])O1 | bbbp+plogp+qed |
mumoinstruct:train:1a4252e4c724292e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+]1CCN(CCNC(=O)C2CC(=O)N(C(C)c3ccccc3)C2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> CC(c1ccccc1)N1CC(C(=O)NCCC(=O)N2CCCCC2)CC1=O </SMILES> | {"source_smiles": "CC[NH+]1CCN(CCNC(=O)C2CC(=O)N(C(C)c3ccccc3)C2)CC1", "properties": {"plogp": {"source": -2.66, "target": 0.18, "change": 2.84}, "qed": {"source": 0.7, "target": 0.83, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.2, "target": 0.89, "change": 0.69}, "mu... | bbbp+plogp+qed | CC[NH+]1CCN(CCNC(=O)C2CC(=O)N(C(C)c3ccccc3)C2)CC1 | CC(c1ccccc1)N1CC(C(=O)NCCC(=O)N2CCCCC2)CC1=O | {
"plogp": {
"source": -2.66,
"target": 0.18,
"change": 2.84
},
"qed": {
"source": 0.7,
"target": 0.83,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.2,
"target": 0.89,
"change": 0.69
},
"mutagenicity":... | 5 | train | seen | CC(c1ccccc1)N1CC(C(=O)NCCC(=O)N2CCCCC2)CC1=O | bbbp+plogp+qed |
mumoinstruct:train:d253b3555d06880f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCNC(C(=O)O)C3)c(F)cc2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCC3)c(F)cc2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cn(C2CC2)c2cc(N3CCNC(C(=O)O)C3)c(F)cc2c1=O", "properties": {"plogp": {"source": -0.89, "target": 1.02, "change": 1.91}, "qed": {"source": 0.73, "target": 0.95, "change": 0.22}, "drd2": {"source": 0.02, "target": 0.01, "change": -0.01}, "bbbp": {"source": 0.3, "target": 0.52, "change": 0.22}, ... | bbbp+plogp+qed | O=C(O)c1cn(C2CC2)c2cc(N3CCNC(C(=O)O)C3)c(F)cc2c1=O | O=C(O)c1cn(C2CC2)c2cc(N3CCC3)c(F)cc2c1=O | {
"plogp": {
"source": -0.89,
"target": 1.02,
"change": 1.91
},
"qed": {
"source": 0.73,
"target": 0.95,
"change": 0.22
},
"drd2": {
"source": 0.02,
"target": 0.01,
"change": -0.01
},
"bbbp": {
"source": 0.3,
"target": 0.52,
"change": 0.22
},
"mutagenici... | 4 | train | seen | O=C(O)c1cn(C2CC2)c2cc(N3CCC3)c(F)cc2c1=O | bbbp+plogp+qed |
mumoinstruct:train:30616b54e73aecd7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(NC(=O)NCc2ccc(C[NH+](C)C)cc2)c(OC)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> COc1ccc(NC(=O)NCc2cccnc2)c(OC)c1 </SMILES> | {"source_smiles": "COc1ccc(NC(=O)NCc2ccc(C[NH+](C)C)cc2)c(OC)c1", "properties": {"plogp": {"source": 0.14, "target": 1.69, "change": 1.55}, "qed": {"source": 0.72, "target": 0.89, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.44, "target": 0.84, "change": 0.4}, "mutagenici... | bbbp+plogp+qed | COc1ccc(NC(=O)NCc2ccc(C[NH+](C)C)cc2)c(OC)c1 | COc1ccc(NC(=O)NCc2cccnc2)c(OC)c1 | {
"plogp": {
"source": 0.14,
"target": 1.69,
"change": 1.55
},
"qed": {
"source": 0.72,
"target": 0.89,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.44,
"target": 0.84,
"change": 0.4
},
"mutagenicity": {
... | 5 | train | seen | COc1ccc(NC(=O)NCc2cccnc2)c(OC)c1 | bbbp+plogp+qed |
mumoinstruct:train:ec67b123c10cde74 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (pena... | <SMILES> Oc1ccc2c3c1OC1c4c(c5cccc6c5n4CC6)CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4", "properties": {"plogp": {"source": -28.81, "target": -26.23, "change": 2.58}, "qed": {"source": 0.26, "target": 0.64, "change": 0.38}, "drd2": {"source": 0.04, "target": 0.87, "change": 0.83}, "bbbp": {"source": 0.... | bbbp+plogp+qed | Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 | Oc1ccc2c3c1OC1c4c(c5cccc6c5n4CC6)CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -28.81,
"target": -26.23,
"change": 2.58
},
"qed": {
"source": 0.26,
"target": 0.64,
"change": 0.38
},
"drd2": {
"source": 0.04,
"target": 0.87,
"change": 0.83
},
"bbbp": {
"source": 0.57,
"target": 0.98,
"change": 0.41
},
"mutagen... | 0 | train | seen | Oc1ccc2c3c1OC1c4c(c5cccc6c5n4CC6)CC4(O)C(C2)N(CC2CC2)CCC314 | bbbp+plogp+qed |
mumoinstruct:train:d9c75170a2a62842 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(C(CNC(=O)NC2CCC([NH+](C)C)C2)N2CCOCC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> COc1ccc(C(CNC(=O)C2CC2)N2CCOCC2)cc1 </SMILES> | {"source_smiles": "COc1ccc(C(CNC(=O)NC2CCC([NH+](C)C)C2)N2CCOCC2)cc1", "properties": {"plogp": {"source": -2.28, "target": 0.37, "change": 2.65}, "qed": {"source": 0.63, "target": 0.87, "change": 0.24}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.51, "target": 0.96, "change": 0.45}, "... | bbbp+plogp+qed | COc1ccc(C(CNC(=O)NC2CCC([NH+](C)C)C2)N2CCOCC2)cc1 | COc1ccc(C(CNC(=O)C2CC2)N2CCOCC2)cc1 | {
"plogp": {
"source": -2.28,
"target": 0.37,
"change": 2.65
},
"qed": {
"source": 0.63,
"target": 0.87,
"change": 0.24
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.51,
"target": 0.96,
"change": 0.45
},
"mutagenicity... | 4 | train | seen | COc1ccc(C(CNC(=O)C2CC2)N2CCOCC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:d5ec2a88fa695cde | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COCCN1CC(C(=O)NC2CC[NH+](CC3CCCC3)C2)CC1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> COCCN1CC(C(=O)NC2CCC(C)CC2)CC1=O </SMILES> | {"source_smiles": "COCCN1CC(C(=O)NC2CC[NH+](CC3CCCC3)C2)CC1=O", "properties": {"plogp": {"source": -3.55, "target": -0.27, "change": 3.28}, "qed": {"source": 0.65, "target": 0.82, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.44, "target": 0.99, "change": 0.55}, "mutagenic... | bbbp+plogp+qed | COCCN1CC(C(=O)NC2CC[NH+](CC3CCCC3)C2)CC1=O | COCCN1CC(C(=O)NC2CCC(C)CC2)CC1=O | {
"plogp": {
"source": -3.55,
"target": -0.27,
"change": 3.28
},
"qed": {
"source": 0.65,
"target": 0.82,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.44,
"target": 0.99,
"change": 0.55
},
"mutagenicity": {
... | 5 | train | seen | COCCN1CC(C(=O)NC2CCC(C)CC2)CC1=O | bbbp+plogp+qed |
mumoinstruct:train:5f6e2be29316f788 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(c1ccco1)N1CCN(S(=O)(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)cc1 </SMILES> | {"source_smiles": "O=C(c1ccco1)N1CCN(S(=O)(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)CC1", "properties": {"plogp": {"source": 0.1, "target": 1.5, "change": 1.4}, "qed": {"source": 0.71, "target": 0.84, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.39, "target": 0.81, "change": 0.42}, "... | bbbp+plogp+qed | O=C(c1ccco1)N1CCN(S(=O)(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)CC1 | CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)cc1 | {
"plogp": {
"source": 0.1,
"target": 1.5,
"change": 1.4
},
"qed": {
"source": 0.71,
"target": 0.84,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.39,
"target": 0.81,
"change": 0.42
},
"mutagenicity": {
"s... | 4 | train | seen | CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:7f9a4c1e33dfe699 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(Cc1ccccc1)C(=O)O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain a ... | <SMILES> CC(Cc1ccccc1)C(=O)Nc1ccccc1 </SMILES> | {"source_smiles": "CC(Cc1ccccc1)C(=O)O", "properties": {"plogp": {"source": 1.18, "target": 2.32, "change": 1.14}, "qed": {"source": 0.74, "target": 0.87, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.65, "target": 0.98, "change": 0.33}, "mutagenicity": {"source": 0.01, "t... | bbbp+plogp+qed | CC(Cc1ccccc1)C(=O)O | CC(Cc1ccccc1)C(=O)Nc1ccccc1 | {
"plogp": {
"source": 1.18,
"target": 2.32,
"change": 1.14
},
"qed": {
"source": 0.74,
"target": 0.87,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.65,
"target": 0.98,
"change": 0.33
},
"mutagenicity": {
... | 0 | train | seen | CC(Cc1ccccc1)C(=O)Nc1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:7b25c412afbaab76 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)C1CCC(NC(=O)Nc2ccc(CS(C)(=O)=O)c(F)c2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> CS(=O)(=O)Cc1ccc(NC(=O)NC2CCCC2)cc1F </SMILES> | {"source_smiles": "C[NH+](C)C1CCC(NC(=O)Nc2ccc(CS(C)(=O)=O)c(F)c2)C1", "properties": {"plogp": {"source": -2.2, "target": 1.32, "change": 3.52}, "qed": {"source": 0.72, "target": 0.9, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.67, "target": 0.97, "change": 0.3}, "mutage... | bbbp+plogp+qed | C[NH+](C)C1CCC(NC(=O)Nc2ccc(CS(C)(=O)=O)c(F)c2)C1 | CS(=O)(=O)Cc1ccc(NC(=O)NC2CCCC2)cc1F | {
"plogp": {
"source": -2.2,
"target": 1.32,
"change": 3.52
},
"qed": {
"source": 0.72,
"target": 0.9,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.67,
"target": 0.97,
"change": 0.3
},
"mutagenicity": {
"... | 0 | train | seen | CS(=O)(=O)Cc1ccc(NC(=O)NC2CCCC2)cc1F | bbbp+plogp+qed |
mumoinstruct:train:a32d4e22baf94adb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC[NH2+]C1(CO)CCCC([NH+]2CCCC2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> CCC[NH2+]C1(Cc2ccc(O)cc2)CCCC([NH+]2CCCC2)C1 </SMILES> | {"source_smiles": "CCC[NH2+]C1(CO)CCCC([NH+]2CCCC2)C1", "properties": {"plogp": {"source": -5.69, "target": -3.27, "change": 2.42}, "qed": {"source": 0.59, "target": 0.73, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.11, "change": 0.1}, "bbbp": {"source": 0.19, "target": 0.45, "change": 0.26}, "mutagenicity": ... | bbbp+plogp+qed | CCC[NH2+]C1(CO)CCCC([NH+]2CCCC2)C1 | CCC[NH2+]C1(Cc2ccc(O)cc2)CCCC([NH+]2CCCC2)C1 | {
"plogp": {
"source": -5.69,
"target": -3.27,
"change": 2.42
},
"qed": {
"source": 0.59,
"target": 0.73,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0.11,
"change": 0.1
},
"bbbp": {
"source": 0.19,
"target": 0.45,
"change": 0.26
},
"mutagenici... | 1 | train | seen | CCC[NH2+]C1(Cc2ccc(O)cc2)CCCC([NH+]2CCCC2)C1 | bbbp+plogp+qed |
mumoinstruct:train:d01093a6ca98ca4d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CCC1CCCN(C(=O)c2c[nH]c(=O)[nH]2)C1)NCc1ccccc1Cl </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> O=C(CCC1CCCN(C(=O)N2CCCC2)C1)NCc1ccccc1Cl </SMILES> | {"source_smiles": "O=C(CCC1CCCN(C(=O)c2c[nH]c(=O)[nH]2)C1)NCc1ccccc1Cl", "properties": {"plogp": {"source": 0.31, "target": 1.58, "change": 1.27}, "qed": {"source": 0.71, "target": 0.85, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.68, "target": 0.98, "change": 0.3}, "mut... | bbbp+plogp+qed | O=C(CCC1CCCN(C(=O)c2c[nH]c(=O)[nH]2)C1)NCc1ccccc1Cl | O=C(CCC1CCCN(C(=O)N2CCCC2)C1)NCc1ccccc1Cl | {
"plogp": {
"source": 0.31,
"target": 1.58,
"change": 1.27
},
"qed": {
"source": 0.71,
"target": 0.85,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.68,
"target": 0.98,
"change": 0.3
},
"mutagenicity": {
... | 5 | train | seen | O=C(CCC1CCCN(C(=O)N2CCCC2)C1)NCc1ccccc1Cl | bbbp+plogp+qed |
mumoinstruct:train:b8d68dc33e1e9483 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COCCOc1ccc(C[NH+]2CCC([NH+]3CCCC3)C2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> COCCOc1ccc(C[NH+]2CC3CCCCC3C2)cc1 </SMILES> | {"source_smiles": "COCCOc1ccc(C[NH+]2CCC([NH+]3CCCC3)C2)cc1", "properties": {"plogp": {"source": -4.25, "target": -1.28, "change": 2.97}, "qed": {"source": 0.67, "target": 0.81, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.2, "target": 0.75, "change": 0.55}, "mutagenic... | bbbp+plogp+qed | COCCOc1ccc(C[NH+]2CCC([NH+]3CCCC3)C2)cc1 | COCCOc1ccc(C[NH+]2CC3CCCCC3C2)cc1 | {
"plogp": {
"source": -4.25,
"target": -1.28,
"change": 2.97
},
"qed": {
"source": 0.67,
"target": 0.81,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.2,
"target": 0.75,
"change": 0.55
},
"mutagenicity... | 2 | train | seen | COCCOc1ccc(C[NH+]2CC3CCCCC3C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:bfb13adcad10ffc9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)C1CCC(NC(=O)c2cc(S(N)(=O)=O)ccc2Br)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> C[NH+](C)C1CCC(NC(=O)c2cc(C(F)(F)F)ccc2Br)C1 </SMILES> | {"source_smiles": "C[NH+](C)C1CCC(NC(=O)c2cc(S(N)(=O)=O)ccc2Br)C1", "properties": {"plogp": {"source": -2.67, "target": -1.02, "change": 1.65}, "qed": {"source": 0.67, "target": 0.83, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.24, "target": 0.89, "change": 0.65}, "mut... | bbbp+plogp+qed | C[NH+](C)C1CCC(NC(=O)c2cc(S(N)(=O)=O)ccc2Br)C1 | C[NH+](C)C1CCC(NC(=O)c2cc(C(F)(F)F)ccc2Br)C1 | {
"plogp": {
"source": -2.67,
"target": -1.02,
"change": 1.65
},
"qed": {
"source": 0.67,
"target": 0.83,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.24,
"target": 0.89,
"change": 0.65
},
"mutagenicity... | 2 | train | seen | C[NH+](C)C1CCC(NC(=O)c2cc(C(F)(F)F)ccc2Br)C1 | bbbp+plogp+qed |
mumoinstruct:train:ec4131b4c1a850ef | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1C(=O)COC(C(=O)NCC(O)C[NH+](C)C)C1c1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> CN1C(=O)COC(C(=O)NCc2cccs2)C1c1ccccc1 </SMILES> | {"source_smiles": "CN1C(=O)COC(C(=O)NCC(O)C[NH+](C)C)C1c1ccccc1", "properties": {"plogp": {"source": -4.29, "target": -0.3, "change": 3.99}, "qed": {"source": 0.57, "target": 0.93, "change": 0.36}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.06, "target": 0.95, "change": 0.89}, "mutageni... | bbbp+plogp+qed | CN1C(=O)COC(C(=O)NCC(O)C[NH+](C)C)C1c1ccccc1 | CN1C(=O)COC(C(=O)NCc2cccs2)C1c1ccccc1 | {
"plogp": {
"source": -4.29,
"target": -0.3,
"change": 3.99
},
"qed": {
"source": 0.57,
"target": 0.93,
"change": 0.36
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.06,
"target": 0.95,
"change": 0.89
},
"mutagenicity": {
... | 0 | train | seen | CN1C(=O)COC(C(=O)NCc2cccs2)C1c1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:884dcfb4d6bc2a75 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(O)CNC(=O)C(=O)Nc1c2c(nn1-c1ccc(Cl)cc1)CSC2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CC(C)CNC(=O)C(=O)Nc1c2c(nn1-c1ccc(Cl)cc1)CSC2 </SMILES> | {"source_smiles": "CC(O)CNC(=O)C(=O)Nc1c2c(nn1-c1ccc(Cl)cc1)CSC2", "properties": {"plogp": {"source": -0.35, "target": 1.15, "change": 1.5}, "qed": {"source": 0.7, "target": 0.8, "change": 0.1}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.63, "target": 0.9, "change": 0.27}, "mutagenicity... | bbbp+plogp+qed | CC(O)CNC(=O)C(=O)Nc1c2c(nn1-c1ccc(Cl)cc1)CSC2 | CC(C)CNC(=O)C(=O)Nc1c2c(nn1-c1ccc(Cl)cc1)CSC2 | {
"plogp": {
"source": -0.35,
"target": 1.15,
"change": 1.5
},
"qed": {
"source": 0.7,
"target": 0.8,
"change": 0.1
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.63,
"target": 0.9,
"change": 0.27
},
"mutagenicity": {
"so... | 5 | train | seen | CC(C)CNC(=O)C(=O)Nc1c2c(nn1-c1ccc(Cl)cc1)CSC2 | bbbp+plogp+qed |
mumoinstruct:train:c513c08fd5d3b06c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (p... | <SMILES> Oc1ccc2c3c1OC1c4ncncc4CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -29.03, "target": -27.46, "change": 1.57}, "qed": {"source": 0.25, "target": 0.83, "change": 0.58}, "drd2": {"source": 0.03, "target": 0.92, "change": 0.89}, "bbbp": {"source":... | bbbp+plogp+qed | NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1c4ncncc4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -29.03,
"target": -27.46,
"change": 1.57
},
"qed": {
"source": 0.25,
"target": 0.83,
"change": 0.58
},
"drd2": {
"source": 0.03,
"target": 0.92,
"change": 0.89
},
"bbbp": {
"source": 0.62,
"target": 0.96,
"change": 0.34
},
"mutagen... | 2 | train | seen | Oc1ccc2c3c1OC1c4ncncc4CC4(O)C(C2)N(CC2CC2)CCC314 | bbbp+plogp+qed |
mumoinstruct:train:0d5060b720bece9b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(NC(=O)c1n[nH]c2ccccc12)C(=O)NC1CCC([NH+](C)C)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> CC(NC(=O)c1n[nH]c2ccccc12)C(=O)NC1CCCC1 </SMILES> | {"source_smiles": "CC(NC(=O)c1n[nH]c2ccccc12)C(=O)NC1CCC([NH+](C)C)C1", "properties": {"plogp": {"source": -2.83, "target": 0.3, "change": 3.13}, "qed": {"source": 0.61, "target": 0.8, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.46, "target": 0.93, "change": 0.47}, "muta... | bbbp+plogp+qed | CC(NC(=O)c1n[nH]c2ccccc12)C(=O)NC1CCC([NH+](C)C)C1 | CC(NC(=O)c1n[nH]c2ccccc12)C(=O)NC1CCCC1 | {
"plogp": {
"source": -2.83,
"target": 0.3,
"change": 3.13
},
"qed": {
"source": 0.61,
"target": 0.8,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.46,
"target": 0.93,
"change": 0.47
},
"mutagenicity": {
... | 1 | train | seen | CC(NC(=O)c1n[nH]c2ccccc12)C(=O)NC1CCCC1 | bbbp+plogp+qed |
mumoinstruct:train:59b410b9b812702e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)CCNC(=O)C1CCCN(C(=O)Nc2cccs2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> O=C(NCc1ccc(F)cc1F)C1CCCN(C(=O)Nc2cccs2)C1 </SMILES> | {"source_smiles": "C[NH+](C)CCNC(=O)C1CCCN(C(=O)Nc2cccs2)C1", "properties": {"plogp": {"source": -2.09, "target": 1.34, "change": 3.43}, "qed": {"source": 0.73, "target": 0.85, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.73, "target": 0.98, "change": 0.25}, "mutagenicity... | bbbp+plogp+qed | C[NH+](C)CCNC(=O)C1CCCN(C(=O)Nc2cccs2)C1 | O=C(NCc1ccc(F)cc1F)C1CCCN(C(=O)Nc2cccs2)C1 | {
"plogp": {
"source": -2.09,
"target": 1.34,
"change": 3.43
},
"qed": {
"source": 0.73,
"target": 0.85,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.73,
"target": 0.98,
"change": 0.25
},
"mutagenicity": {
... | 5 | train | seen | O=C(NCc1ccc(F)cc1F)C1CCCN(C(=O)Nc2cccs2)C1 | bbbp+plogp+qed |
mumoinstruct:train:82a79ef812b821ed | 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> CCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "N=C(N)NCCOCCOCCNC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -21.71, "target": -20.36, "change": 1.35}, "qed": {"source": 0.13, "target": 0.72, "change": 0.59}, "drd2": {"source": 0.04, "target": 0.32, "change": 0.28}, "bbbp": {"source": 0.48, "target": 0.9, "change... | bbbp+plogp+qed | N=C(N)NCCOCCOCCNC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | CCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -21.71,
"target": -20.36,
"change": 1.35
},
"qed": {
"source": 0.13,
"target": 0.72,
"change": 0.59
},
"drd2": {
"source": 0.04,
"target": 0.32,
"change": 0.28
},
"bbbp": {
"source": 0.48,
"target": 0.9,
"change": 0.42
},
"mutageni... | 5 | train | seen | CCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | bbbp+plogp+qed |
mumoinstruct:train:ff1d5a0f1cab1093 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cccc(C(O)CNC(=O)NCc2cccc([N+]3=CCCC3)c2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> Cc1cccc(CNC(=O)NCc2cccc([N+]3=CCCC3)c2)c1 </SMILES> | {"source_smiles": "COc1cccc(C(O)CNC(=O)NCc2cccc([N+]3=CCCC3)c2)c1", "properties": {"plogp": {"source": 0.05, "target": 1.24, "change": 1.19}, "qed": {"source": 0.66, "target": 0.81, "change": 0.15}, "drd2": {"source": 0.02, "target": 0.0, "change": -0.02}, "bbbp": {"source": 0.53, "target": 0.82, "change": 0.29}, "muta... | bbbp+plogp+qed | COc1cccc(C(O)CNC(=O)NCc2cccc([N+]3=CCCC3)c2)c1 | Cc1cccc(CNC(=O)NCc2cccc([N+]3=CCCC3)c2)c1 | {
"plogp": {
"source": 0.05,
"target": 1.24,
"change": 1.19
},
"qed": {
"source": 0.66,
"target": 0.81,
"change": 0.15
},
"drd2": {
"source": 0.02,
"target": 0,
"change": -0.02
},
"bbbp": {
"source": 0.53,
"target": 0.82,
"change": 0.29
},
"mutagenicity"... | 0 | train | seen | Cc1cccc(CNC(=O)NCc2cccc([N+]3=CCCC3)c2)c1 | 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> COc1cccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)c1 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -19.57, "change": 2.03}, "qed": {"source": 0.34, "target": 0.61, "change": 0.27}, "drd2": {"source": 0.06, "target": 0.56, "change": 0.5}, "bbbp": {"source": 0.52, "target": 0.77, "chan... | bbbp+plogp+qed | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | COc1cccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)c1 | {
"plogp": {
"source": -21.6,
"target": -19.57,
"change": 2.03
},
"qed": {
"source": 0.34,
"target": 0.61,
"change": 0.27
},
"drd2": {
"source": 0.06,
"target": 0.56,
"change": 0.5
},
"bbbp": {
"source": 0.52,
"target": 0.77,
"change": 0.25
},
"mutagenic... | 0 | train | seen | COc1cccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)c1 | bbbp+plogp+qed |
mumoinstruct:train:a2a040832fc9c26b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(N4C(C)COCC4C)n3)C2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> CC(=O)NC(C)c1ccc(OC2CCN(c3cccc(C4CC4)n3)C2)cc1 </SMILES> | {"source_smiles": "CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(N4C(C)COCC4C)n3)C2)cc1", "properties": {"plogp": {"source": -0.41, "target": 1.09, "change": 1.5}, "qed": {"source": 0.74, "target": 0.85, "change": 0.11}, "drd2": {"source": 0.02, "target": 0.0, "change": -0.02}, "bbbp": {"source": 0.48, "target": 0.93, "change": 0.45}... | bbbp+plogp+qed | CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(N4C(C)COCC4C)n3)C2)cc1 | CC(=O)NC(C)c1ccc(OC2CCN(c3cccc(C4CC4)n3)C2)cc1 | {
"plogp": {
"source": -0.41,
"target": 1.09,
"change": 1.5
},
"qed": {
"source": 0.74,
"target": 0.85,
"change": 0.11
},
"drd2": {
"source": 0.02,
"target": 0,
"change": -0.02
},
"bbbp": {
"source": 0.48,
"target": 0.93,
"change": 0.45
},
"mutagenicity"... | 2 | train | seen | CC(=O)NC(C)c1ccc(OC2CCN(c3cccc(C4CC4)n3)C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:a35a2d739bcd68e9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1=NN(c2ccc(C(=O)[O-])cc2)C(=O)C1=Cc1ccccc1OCC(=O)[O-] </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> CC1=NN(c2ccc(Cl)cc2)C(=O)C1=Cc1ccccc1OCC(=O)[O-] </SMILES> | {"source_smiles": "CC1=NN(c2ccc(C(=O)[O-])cc2)C(=O)C1=Cc1ccccc1OCC(=O)[O-]", "properties": {"plogp": {"source": -1.46, "target": 0.6, "change": 2.06}, "qed": {"source": 0.65, "target": 0.76, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.48, "target": 0.79, "change": 0.31},... | bbbp+plogp+qed | CC1=NN(c2ccc(C(=O)[O-])cc2)C(=O)C1=Cc1ccccc1OCC(=O)[O-] | CC1=NN(c2ccc(Cl)cc2)C(=O)C1=Cc1ccccc1OCC(=O)[O-] | {
"plogp": {
"source": -1.46,
"target": 0.6,
"change": 2.06
},
"qed": {
"source": 0.65,
"target": 0.76,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.48,
"target": 0.79,
"change": 0.31
},
"mutagenicity": {
... | 2 | train | seen | CC1=NN(c2ccc(Cl)cc2)C(=O)C1=Cc1ccccc1OCC(=O)[O-] | bbbp+plogp+qed |
mumoinstruct:train:e116228d8782d606 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(NC(=O)C(C)[NH+]2CCC(CO)CC2)c([N+](=O)[O-])c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> COc1ccc(NC(=O)C(C)C)c([N+](=O)[O-])c1 </SMILES> | {"source_smiles": "COc1ccc(NC(=O)C(C)[NH+]2CCC(CO)CC2)c([N+](=O)[O-])c1", "properties": {"plogp": {"source": -2.33, "target": 1.5, "change": 3.83}, "qed": {"source": 0.51, "target": 0.64, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.35, "target": 0.92, "change": 0.57}, "m... | bbbp+plogp+qed | COc1ccc(NC(=O)C(C)[NH+]2CCC(CO)CC2)c([N+](=O)[O-])c1 | COc1ccc(NC(=O)C(C)C)c([N+](=O)[O-])c1 | {
"plogp": {
"source": -2.33,
"target": 1.5,
"change": 3.83
},
"qed": {
"source": 0.51,
"target": 0.64,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.35,
"target": 0.92,
"change": 0.57
},
"mutagenicity": {
... | 2 | train | seen | COc1ccc(NC(=O)C(C)C)c([N+](=O)[O-])c1 | bbbp+plogp+qed |
mumoinstruct:train:e58d280a11429385 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C#Cc1cccc(NC(C)CC2CCC[NH2+]2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should onl... | <SMILES> CC(CC1CCC[NH2+]1)Nc1ccc2ccccc2c1 </SMILES> | {"source_smiles": "C#Cc1cccc(NC(C)CC2CCC[NH2+]2)c1", "properties": {"plogp": {"source": -2.11, "target": -0.61, "change": 1.5}, "qed": {"source": 0.75, "target": 0.86, "change": 0.11}, "drd2": {"source": 0.05, "target": 0.01, "change": -0.04}, "bbbp": {"source": 0.66, "target": 0.97, "change": 0.31}, "mutagenicity": {"... | bbbp+plogp+qed | C#Cc1cccc(NC(C)CC2CCC[NH2+]2)c1 | CC(CC1CCC[NH2+]1)Nc1ccc2ccccc2c1 | {
"plogp": {
"source": -2.11,
"target": -0.61,
"change": 1.5
},
"qed": {
"source": 0.75,
"target": 0.86,
"change": 0.11
},
"drd2": {
"source": 0.05,
"target": 0.01,
"change": -0.04
},
"bbbp": {
"source": 0.66,
"target": 0.97,
"change": 0.31
},
"mutagenic... | 2 | train | seen | CC(CC1CCC[NH2+]1)Nc1ccc2ccccc2c1 | bbbp+plogp+qed |
mumoinstruct:train:40aadd2fa1864f78 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc(S(=O)(=O)NCCc2ccccc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> O=S(=O)(NCCc1ccccc1)c1ccc(Cl)cc1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc(S(=O)(=O)NCCc2ccccc2)cc1", "properties": {"plogp": {"source": 0.63, "target": 2.3, "change": 1.67}, "qed": {"source": 0.81, "target": 0.92, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.43, "target": 0.78, "change": 0.35}, "mutagenicity":... | bbbp+plogp+qed | NS(=O)(=O)c1ccc(S(=O)(=O)NCCc2ccccc2)cc1 | O=S(=O)(NCCc1ccccc1)c1ccc(Cl)cc1 | {
"plogp": {
"source": 0.63,
"target": 2.3,
"change": 1.67
},
"qed": {
"source": 0.81,
"target": 0.92,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.43,
"target": 0.78,
"change": 0.35
},
"mutagenicity": {
... | 1 | train | seen | O=S(=O)(NCCc1ccccc1)c1ccc(Cl)cc1 | bbbp+plogp+qed |
mumoinstruct:train:402e1a88e1e066b7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC[NH2+]C(C[NH+](C)C)C1CCOC2(CCSC2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> CCC[NH2+]C(CC(C)C)C1CCOC2(CCSC2)C1 </SMILES> | {"source_smiles": "CCC[NH2+]C(C[NH+](C)C)C1CCOC2(CCSC2)C1", "properties": {"plogp": {"source": -5.71, "target": -2.65, "change": 3.06}, "qed": {"source": 0.71, "target": 0.81, "change": 0.1}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.59, "target": 0.94, "change": 0.35}, "mutagenicity":... | bbbp+plogp+qed | CCC[NH2+]C(C[NH+](C)C)C1CCOC2(CCSC2)C1 | CCC[NH2+]C(CC(C)C)C1CCOC2(CCSC2)C1 | {
"plogp": {
"source": -5.71,
"target": -2.65,
"change": 3.06
},
"qed": {
"source": 0.71,
"target": 0.81,
"change": 0.1
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.59,
"target": 0.94,
"change": 0.35
},
"mutagenicity": {
... | 5 | train | seen | CCC[NH2+]C(CC(C)C)C1CCOC2(CCSC2)C1 | bbbp+plogp+qed |
mumoinstruct:train:6cdec82dfe98d9e9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(CO)NC(=O)C(=O)Nc1ccc(Sc2ccccc2Cl)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> CC(=O)Nc1ccc(Sc2ccccc2Cl)cc1 </SMILES> | {"source_smiles": "CC(CO)NC(=O)C(=O)Nc1ccc(Sc2ccccc2Cl)cc1", "properties": {"plogp": {"source": 1.07, "target": 3.13, "change": 2.06}, "qed": {"source": 0.71, "target": 0.9, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.69, "target": 0.97, "change": 0.28}, "mutagenicity": ... | bbbp+plogp+qed | CC(CO)NC(=O)C(=O)Nc1ccc(Sc2ccccc2Cl)cc1 | CC(=O)Nc1ccc(Sc2ccccc2Cl)cc1 | {
"plogp": {
"source": 1.07,
"target": 3.13,
"change": 2.06
},
"qed": {
"source": 0.71,
"target": 0.9,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.69,
"target": 0.97,
"change": 0.28
},
"mutagenicity": {
... | 0 | train | seen | CC(=O)Nc1ccc(Sc2ccccc2Cl)cc1 | bbbp+plogp+qed |
mumoinstruct:train:d1ae37d4d45c725e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)S(=O)(=O)c1ccc(C(=O)Nc2cc(=O)n(C)c(=O)n2C)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> Cn1c(NC(=O)c2ccc(C(C)(C)C)cc2)cc(=O)n(C)c1=O </SMILES> | {"source_smiles": "CN(C)S(=O)(=O)c1ccc(C(=O)Nc2cc(=O)n(C)c(=O)n2C)cc1", "properties": {"plogp": {"source": -0.83, "target": 0.69, "change": 1.52}, "qed": {"source": 0.79, "target": 0.92, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.72, "target": 0.93, "change": 0.21}, "mu... | bbbp+plogp+qed | CN(C)S(=O)(=O)c1ccc(C(=O)Nc2cc(=O)n(C)c(=O)n2C)cc1 | Cn1c(NC(=O)c2ccc(C(C)(C)C)cc2)cc(=O)n(C)c1=O | {
"plogp": {
"source": -0.83,
"target": 0.69,
"change": 1.52
},
"qed": {
"source": 0.79,
"target": 0.92,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.72,
"target": 0.93,
"change": 0.21
},
"mutagenicity": {
... | 0 | train | seen | Cn1c(NC(=O)c2ccc(C(C)(C)C)cc2)cc(=O)n(C)c1=O | bbbp+plogp+qed |
mumoinstruct:train:d517229c5a27fb18 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CC(NC(=O)NCCNS(C)(=O)=O)CC[NH+]1Cc1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> CC1CC(NC(=O)NCCc2cccs2)CC[NH+]1Cc1ccccc1 </SMILES> | {"source_smiles": "CC1CC(NC(=O)NCCNS(C)(=O)=O)CC[NH+]1Cc1ccccc1", "properties": {"plogp": {"source": -3.3, "target": -1.23, "change": 2.07}, "qed": {"source": 0.49, "target": 0.73, "change": 0.24}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.54, "target": 0.78, "change": 0.24}, "mutage... | bbbp+plogp+qed | CC1CC(NC(=O)NCCNS(C)(=O)=O)CC[NH+]1Cc1ccccc1 | CC1CC(NC(=O)NCCc2cccs2)CC[NH+]1Cc1ccccc1 | {
"plogp": {
"source": -3.3,
"target": -1.23,
"change": 2.07
},
"qed": {
"source": 0.49,
"target": 0.73,
"change": 0.24
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.54,
"target": 0.78,
"change": 0.24
},
"mutagenicity"... | 0 | train | seen | CC1CC(NC(=O)NCCc2cccs2)CC[NH+]1Cc1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:148b768232cf2f86 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ncnc(N2CC[S+]([O-])CC2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> Cc1ncnc(N2CCN(C3CC3)CC2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "Cc1ncnc(N2CC[S+]([O-])CC2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -1.77, "target": -0.14, "change": 1.63}, "qed": {"source": 0.61, "target": 0.84, "change": 0.23}, "drd2": {"source": 0.01, "target": 0.35, "change": 0.34}, "bbbp": {"source": 0.63, "target": 0.9, "change": 0.27}, "mutagen... | bbbp+plogp+qed | Cc1ncnc(N2CC[S+]([O-])CC2)c1C#Cc1ccc(N)nc1 | Cc1ncnc(N2CCN(C3CC3)CC2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -1.77,
"target": -0.14,
"change": 1.63
},
"qed": {
"source": 0.61,
"target": 0.84,
"change": 0.23
},
"drd2": {
"source": 0.01,
"target": 0.35,
"change": 0.34
},
"bbbp": {
"source": 0.63,
"target": 0.9,
"change": 0.27
},
"mutagenici... | 2 | train | seen | Cc1ncnc(N2CCN(C3CC3)CC2)c1C#Cc1ccc(N)nc1 | bbbp+plogp+qed |
mumoinstruct:train:fbfec4ec0978b447 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc2c(C(=O)NCC(O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) ... | <SMILES> O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2ccc(F)cc12 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc2c(C(=O)NCC(O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1", "properties": {"plogp": {"source": -0.19, "target": 1.01, "change": 1.2}, "qed": {"source": 0.32, "target": 0.45, "change": 0.13}, "drd2": {"source": 0.39, "target": 0.91, "change": 0.52}, "bbbp": {"source": 0.26, "target": 0.... | bbbp+plogp+qed | NS(=O)(=O)c1ccc2c(C(=O)NCC(O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1 | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2ccc(F)cc12 | {
"plogp": {
"source": -0.19,
"target": 1.01,
"change": 1.2
},
"qed": {
"source": 0.32,
"target": 0.45,
"change": 0.13
},
"drd2": {
"source": 0.39,
"target": 0.91,
"change": 0.52
},
"bbbp": {
"source": 0.26,
"target": 0.61,
"change": 0.35
},
"mutagenicit... | 5 | train | seen | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2ccc(F)cc12 | bbbp+plogp+qed |
mumoinstruct:train:ad8f20436da80bdc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OC1(C2CCc3ccc[nH+]c32)CCC[NH2+]C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should o... | <SMILES> OC1(C2CCc3ccc[nH+]c32)CCCC(C2CC2)C1 </SMILES> | {"source_smiles": "OC1(C2CCc3ccc[nH+]c32)CCC[NH2+]C1", "properties": {"plogp": {"source": -5.1, "target": -1.53, "change": 3.57}, "qed": {"source": 0.67, "target": 0.87, "change": 0.2}, "drd2": {"source": 0.26, "target": 0.14, "change": -0.12}, "bbbp": {"source": 0.46, "target": 0.84, "change": 0.38}, "mutagenicity": {... | bbbp+plogp+qed | OC1(C2CCc3ccc[nH+]c32)CCC[NH2+]C1 | OC1(C2CCc3ccc[nH+]c32)CCCC(C2CC2)C1 | {
"plogp": {
"source": -5.1,
"target": -1.53,
"change": 3.57
},
"qed": {
"source": 0.67,
"target": 0.87,
"change": 0.2
},
"drd2": {
"source": 0.26,
"target": 0.14,
"change": -0.12
},
"bbbp": {
"source": 0.46,
"target": 0.84,
"change": 0.38
},
"mutagenici... | 0 | train | seen | OC1(C2CCc3ccc[nH+]c32)CCCC(C2CC2)C1 | bbbp+plogp+qed |
mumoinstruct:train:bbdc96f967419dbf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(=O)N1CCCC(C(=O)NCc2ccc(C[NH+]3CCCCCCC3)cc2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> NC(=O)N1CCCC(C(=O)NCc2ccccc2)C1 </SMILES> | {"source_smiles": "NC(=O)N1CCCC(C(=O)NCc2ccc(C[NH+]3CCCCCCC3)cc2)C1", "properties": {"plogp": {"source": -8.22, "target": 0.23, "change": 8.45}, "qed": {"source": 0.71, "target": 0.85, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.43, "target": 0.99, "change": 0.56}, "muta... | bbbp+plogp+qed | NC(=O)N1CCCC(C(=O)NCc2ccc(C[NH+]3CCCCCCC3)cc2)C1 | NC(=O)N1CCCC(C(=O)NCc2ccccc2)C1 | {
"plogp": {
"source": -8.22,
"target": 0.23,
"change": 8.45
},
"qed": {
"source": 0.71,
"target": 0.85,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.43,
"target": 0.99,
"change": 0.56
},
"mutagenicity": {
... | 4 | train | seen | NC(=O)N1CCCC(C(=O)NCc2ccccc2)C1 | bbbp+plogp+qed |
mumoinstruct:train:65b5af161eb187ad | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Cn1cccc(NC(=O)c2ccccc2)c1=O)NCCO </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> CC(C)NC(=O)Cn1cccc(NC(=O)c2ccccc2)c1=O </SMILES> | {"source_smiles": "O=C(Cn1cccc(NC(=O)c2ccccc2)c1=O)NCCO", "properties": {"plogp": {"source": -0.07, "target": 0.97, "change": 1.04}, "qed": {"source": 0.71, "target": 0.88, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.62, "target": 0.85, "change": 0.23}, "mutagenicity": {... | bbbp+plogp+qed | O=C(Cn1cccc(NC(=O)c2ccccc2)c1=O)NCCO | CC(C)NC(=O)Cn1cccc(NC(=O)c2ccccc2)c1=O | {
"plogp": {
"source": -0.07,
"target": 0.97,
"change": 1.04
},
"qed": {
"source": 0.71,
"target": 0.88,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.62,
"target": 0.85,
"change": 0.23
},
"mutagenicity": {
... | 4 | train | seen | CC(C)NC(=O)Cn1cccc(NC(=O)c2ccccc2)c1=O | bbbp+plogp+qed |
mumoinstruct:train:5ccc240bd9b90b11 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOc1ccc(Br)cc1S(=O)(=O)NCC[NH+](C)C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> CCOc1ccc(Br)cc1S(=O)(=O)NCc1ccncc1 </SMILES> | {"source_smiles": "CCOc1ccc(Br)cc1S(=O)(=O)NCC[NH+](C)C", "properties": {"plogp": {"source": -1.45, "target": 1.59, "change": 3.04}, "qed": {"source": 0.74, "target": 0.85, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.34, "target": 0.65, "change": 0.31}, "mutagenicity": {... | bbbp+plogp+qed | CCOc1ccc(Br)cc1S(=O)(=O)NCC[NH+](C)C | CCOc1ccc(Br)cc1S(=O)(=O)NCc1ccncc1 | {
"plogp": {
"source": -1.45,
"target": 1.59,
"change": 3.04
},
"qed": {
"source": 0.74,
"target": 0.85,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.34,
"target": 0.65,
"change": 0.31
},
"mutagenicity": {
... | 2 | train | seen | CCOc1ccc(Br)cc1S(=O)(=O)NCc1ccncc1 | bbbp+plogp+qed |
mumoinstruct:train:ecad9b09cfc39510 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)C(CNC(=O)c1nc[nH]n1)[NH+]1CCCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> CC(C)C(C)CNC(=O)c1nc[nH]n1 </SMILES> | {"source_smiles": "CC(C)C(CNC(=O)c1nc[nH]n1)[NH+]1CCCC1", "properties": {"plogp": {"source": -4.5, "target": -1.65, "change": 2.85}, "qed": {"source": 0.64, "target": 0.75, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.31, "target": 0.91, "change": 0.6}, "mutagenicity":... | bbbp+plogp+qed | CC(C)C(CNC(=O)c1nc[nH]n1)[NH+]1CCCC1 | CC(C)C(C)CNC(=O)c1nc[nH]n1 | {
"plogp": {
"source": -4.5,
"target": -1.65,
"change": 2.85
},
"qed": {
"source": 0.64,
"target": 0.75,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.31,
"target": 0.91,
"change": 0.6
},
"mutagenicity"... | 1 | train | seen | CC(C)C(C)CNC(=O)c1nc[nH]n1 | bbbp+plogp+qed |
mumoinstruct:train:6ab9c46b89a89e66 | 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=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": -0.82, "change": 1.22}, "qed": {"source": 0.77, "target": 0.91, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.53, "target": 0.9, "change": 0.37}, "mutag... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCNS3(=O)=O)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCC=N3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -2.04,
"target": -0.82,
"change": 1.22
},
"qed": {
"source": 0.77,
"target": 0.91,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.53,
"target": 0.9,
"change": 0.37
},
"mutagenicity": {
... | 5 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCC=N3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:3f83c0d8628bbd45 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COCCOc1ccc2c(c1)C1C=CCC1C(c1cc([N+](=O)[O-])ccc1O)N2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> COCCOc1ccc2c(c1)C1C=CCC1C(c1ccc(Br)cc1)N2 </SMILES> | {"source_smiles": "COCCOc1ccc2c(c1)C1C=CCC1C(c1cc([N+](=O)[O-])ccc1O)N2", "properties": {"plogp": {"source": 0.8, "target": 1.86, "change": 1.06}, "qed": {"source": 0.34, "target": 0.55, "change": 0.21}, "drd2": {"source": 0.0, "target": 0.02, "change": 0.02}, "bbbp": {"source": 0.72, "target": 0.95, "change": 0.23}, "... | bbbp+plogp+qed | COCCOc1ccc2c(c1)C1C=CCC1C(c1cc([N+](=O)[O-])ccc1O)N2 | COCCOc1ccc2c(c1)C1C=CCC1C(c1ccc(Br)cc1)N2 | {
"plogp": {
"source": 0.8,
"target": 1.86,
"change": 1.06
},
"qed": {
"source": 0.34,
"target": 0.55,
"change": 0.21
},
"drd2": {
"source": 0,
"target": 0.02,
"change": 0.02
},
"bbbp": {
"source": 0.72,
"target": 0.95,
"change": 0.23
},
"mutagenicity": ... | 1 | train | seen | COCCOc1ccc2c(c1)C1C=CCC1C(c1ccc(Br)cc1)N2 | bbbp+plogp+qed |
mumoinstruct:train:878989cd1b254f67 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC[NH+]1CCC(N(C)C(=O)NCC2CCCN(c3ncccn3)C2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> CN(CC1CCC1)C(=O)NCC1CCCN(c2ncccn2)C1 </SMILES> | {"source_smiles": "CCC[NH+]1CCC(N(C)C(=O)NCC2CCCN(c3ncccn3)C2)CC1", "properties": {"plogp": {"source": -2.18, "target": 0.22, "change": 2.4}, "qed": {"source": 0.77, "target": 0.9, "change": 0.13}, "drd2": {"source": 0.05, "target": 0.04, "change": -0.01}, "bbbp": {"source": 0.76, "target": 1.0, "change": 0.24}, "mutag... | bbbp+plogp+qed | CCC[NH+]1CCC(N(C)C(=O)NCC2CCCN(c3ncccn3)C2)CC1 | CN(CC1CCC1)C(=O)NCC1CCCN(c2ncccn2)C1 | {
"plogp": {
"source": -2.18,
"target": 0.22,
"change": 2.4
},
"qed": {
"source": 0.77,
"target": 0.9,
"change": 0.13
},
"drd2": {
"source": 0.05,
"target": 0.04,
"change": -0.01
},
"bbbp": {
"source": 0.76,
"target": 1,
"change": 0.24
},
"mutagenicity":... | 5 | train | seen | CN(CC1CCC1)C(=O)NCC1CCCN(c2ncccn2)C1 | bbbp+plogp+qed |
mumoinstruct:train:ec4ae612dc43281a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(O)c4OC2C(OC2OC(C(=O)O)CC(O)C2O)C=CC3C1C5 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(O)c4OC2C(OC2OC(C(=O)O)CC(O)C2O)C=CC3C1C5", "properties": {"plogp": {"source": -29.46, "target": -27.85, "change": 1.61}, "qed": {"source": 0.48, "target": 0.7, "change": 0.22}, "drd2": {"source": 0.03, "target": 0.62, "change": 0.59}, "bbbp": {"source": 0.59, "target": 0.96, "change":... | bbbp+plogp+qed | CN1CCC23c4c5ccc(O)c4OC2C(OC2OC(C(=O)O)CC(O)C2O)C=CC3C1C5 | CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5 | {
"plogp": {
"source": -29.46,
"target": -27.85,
"change": 1.61
},
"qed": {
"source": 0.48,
"target": 0.7,
"change": 0.22
},
"drd2": {
"source": 0.03,
"target": 0.62,
"change": 0.59
},
"bbbp": {
"source": 0.59,
"target": 0.96,
"change": 0.37
},
"mutageni... | 4 | train | seen | CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5 | bbbp+plogp+qed |
mumoinstruct:train:230b0d66efdc4b39 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)N1N=C(c2cc(O)cc(O)c2)CC1c1cccc(O)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> CC(=O)N1N=C(c2ccccc2Cl)CC1c1cccc(O)c1 </SMILES> | {"source_smiles": "CC(=O)N1N=C(c2cc(O)cc(O)c2)CC1c1cccc(O)c1", "properties": {"plogp": {"source": 0.33, "target": 1.55, "change": 1.22}, "qed": {"source": 0.79, "target": 0.92, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.36, "target": 0.62, "change": 0.26}, "mutagenic... | bbbp+plogp+qed | CC(=O)N1N=C(c2cc(O)cc(O)c2)CC1c1cccc(O)c1 | CC(=O)N1N=C(c2ccccc2Cl)CC1c1cccc(O)c1 | {
"plogp": {
"source": 0.33,
"target": 1.55,
"change": 1.22
},
"qed": {
"source": 0.79,
"target": 0.92,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.36,
"target": 0.62,
"change": 0.26
},
"mutagenicity"... | 4 | train | seen | CC(=O)N1N=C(c2ccccc2Cl)CC1c1cccc(O)c1 | bbbp+plogp+qed |
mumoinstruct:train:96da4838b93c226f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(NC(=O)C(C)(C)C)C(=O)N(C)CC[NH+](C)C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> CC(C)CCN(C)C(=O)C(C)NC(=O)C(C)(C)C </SMILES> | {"source_smiles": "CC(NC(=O)C(C)(C)C)C(=O)N(C)CC[NH+](C)C", "properties": {"plogp": {"source": -3.28, "target": 0.24, "change": 3.52}, "qed": {"source": 0.67, "target": 0.82, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.24, "target": 0.94, "change": 0.7}, "mutagenicity": ... | bbbp+plogp+qed | CC(NC(=O)C(C)(C)C)C(=O)N(C)CC[NH+](C)C | CC(C)CCN(C)C(=O)C(C)NC(=O)C(C)(C)C | {
"plogp": {
"source": -3.28,
"target": 0.24,
"change": 3.52
},
"qed": {
"source": 0.67,
"target": 0.82,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.24,
"target": 0.94,
"change": 0.7
},
"mutagenicity": {
... | 4 | train | seen | CC(C)CCN(C)C(=O)C(C)NC(=O)C(C)(C)C | bbbp+plogp+qed |
mumoinstruct:train:737d38d422626956 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(NC(=O)NCc2ccc(C[NH+](C)C)cc2)c(OC)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> COc1ccc(NC(=O)NCc2ccncc2)c(OC)c1 </SMILES> | {"source_smiles": "COc1ccc(NC(=O)NCc2ccc(C[NH+](C)C)cc2)c(OC)c1", "properties": {"plogp": {"source": 0.14, "target": 1.67, "change": 1.53}, "qed": {"source": 0.72, "target": 0.89, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.44, "target": 0.8, "change": 0.36}, "mutagenici... | bbbp+plogp+qed | COc1ccc(NC(=O)NCc2ccc(C[NH+](C)C)cc2)c(OC)c1 | COc1ccc(NC(=O)NCc2ccncc2)c(OC)c1 | {
"plogp": {
"source": 0.14,
"target": 1.67,
"change": 1.53
},
"qed": {
"source": 0.72,
"target": 0.89,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.44,
"target": 0.8,
"change": 0.36
},
"mutagenicity": {
... | 2 | train | seen | COc1ccc(NC(=O)NCc2ccncc2)c(OC)c1 | bbbp+plogp+qed |
mumoinstruct:train:44d1e96ddf29c63d | 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(CCC(N)=O)C(=O)O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C </SMILES> | {"source_smiles": "Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(CCC(N)=O)C(=O)O", "properties": {"plogp": {"source": -1.68, "target": 0.32, "change": 2.0}, "qed": {"source": 0.34, "target": 0.9, "change": 0.56}, "drd2": {"source": 0.01, "target": 0.24, "change": 0.23}, "bbbp": {"source": 0.3, "target": 0.82, "change"... | bbbp+plogp+qed | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(CCC(N)=O)C(=O)O | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C | {
"plogp": {
"source": -1.68,
"target": 0.32,
"change": 2
},
"qed": {
"source": 0.34,
"target": 0.9,
"change": 0.56
},
"drd2": {
"source": 0.01,
"target": 0.24,
"change": 0.23
},
"bbbp": {
"source": 0.3,
"target": 0.82,
"change": 0.52
},
"mutagenicity": ... | 0 | train | seen | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C | bbbp+plogp+qed |
mumoinstruct:train:4fb2c992e9fda20f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(=O)c1cc(C(O)CN2CCN(c3ccccn3)CC2)ccc1O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> OC(CN1CCN(c2ccccn2)CC1)c1ccc(Br)cc1 </SMILES> | {"source_smiles": "NC(=O)c1cc(C(O)CN2CCN(c3ccccn3)CC2)ccc1O", "properties": {"plogp": {"source": -0.55, "target": 1.1, "change": 1.65}, "qed": {"source": 0.74, "target": 0.91, "change": 0.17}, "drd2": {"source": 0.05, "target": 0.2, "change": 0.15}, "bbbp": {"source": 0.51, "target": 0.93, "change": 0.42}, "mutagenicit... | bbbp+plogp+qed | NC(=O)c1cc(C(O)CN2CCN(c3ccccn3)CC2)ccc1O | OC(CN1CCN(c2ccccn2)CC1)c1ccc(Br)cc1 | {
"plogp": {
"source": -0.55,
"target": 1.1,
"change": 1.65
},
"qed": {
"source": 0.74,
"target": 0.91,
"change": 0.17
},
"drd2": {
"source": 0.05,
"target": 0.2,
"change": 0.15
},
"bbbp": {
"source": 0.51,
"target": 0.93,
"change": 0.42
},
"mutagenicity... | 5 | train | seen | OC(CN1CCN(c2ccccn2)CC1)c1ccc(Br)cc1 | bbbp+plogp+qed |
mumoinstruct:train:ec4d0341c63301c7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)C1(CNC(=O)c2ccccc2CN2C(=O)CNC2=O)CCCCCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> O=C(NCC1CCCCCC1)c1ccccc1CN1C(=O)CNC1=O </SMILES> | {"source_smiles": "C[NH+](C)C1(CNC(=O)c2ccccc2CN2C(=O)CNC2=O)CCCCCC1", "properties": {"plogp": {"source": -4.84, "target": -2.36, "change": 2.48}, "qed": {"source": 0.5, "target": 0.64, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.73, "target": 0.98, "change": 0.25}, "mut... | bbbp+plogp+qed | C[NH+](C)C1(CNC(=O)c2ccccc2CN2C(=O)CNC2=O)CCCCCC1 | O=C(NCC1CCCCCC1)c1ccccc1CN1C(=O)CNC1=O | {
"plogp": {
"source": -4.84,
"target": -2.36,
"change": 2.48
},
"qed": {
"source": 0.5,
"target": 0.64,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.73,
"target": 0.98,
"change": 0.25
},
"mutagenicity": {
... | 1 | train | seen | O=C(NCC1CCCCCC1)c1ccccc1CN1C(=O)CNC1=O | bbbp+plogp+qed |
mumoinstruct:train:ae8819d129372e8f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC(=Cc1ccco1)C(=O)N1CCN(CCO)CC1)c1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> CC1CCN(C(=O)C(=Cc2ccco2)NC(=O)c2ccccc2)CC1 </SMILES> | {"source_smiles": "O=C(NC(=Cc1ccco1)C(=O)N1CCN(CCO)CC1)c1ccccc1", "properties": {"plogp": {"source": 0.2, "target": 1.75, "change": 1.55}, "qed": {"source": 0.75, "target": 0.87, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.3, "target": 0.92, "change": 0.62}, "mutagenicit... | bbbp+plogp+qed | O=C(NC(=Cc1ccco1)C(=O)N1CCN(CCO)CC1)c1ccccc1 | CC1CCN(C(=O)C(=Cc2ccco2)NC(=O)c2ccccc2)CC1 | {
"plogp": {
"source": 0.2,
"target": 1.75,
"change": 1.55
},
"qed": {
"source": 0.75,
"target": 0.87,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.3,
"target": 0.92,
"change": 0.62
},
"mutagenicity": {
"... | 0 | train | seen | CC1CCN(C(=O)C(=Cc2ccco2)NC(=O)c2ccccc2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:0d8fb613ebf565f7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC[NH+](CCO)CC(=O)Nc1nc(C)cs1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only... | <SMILES> CCC[NH+](CC(=O)Nc1nc(C)cs1)Cc1ccc(F)c(C)c1 </SMILES> | {"source_smiles": "CCC[NH+](CCO)CC(=O)Nc1nc(C)cs1", "properties": {"plogp": {"source": -3.24, "target": -0.86, "change": 2.38}, "qed": {"source": 0.63, "target": 0.82, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.45, "target": 0.85, "change": 0.4}, "mutagenicity": {"sourc... | bbbp+plogp+qed | CCC[NH+](CCO)CC(=O)Nc1nc(C)cs1 | CCC[NH+](CC(=O)Nc1nc(C)cs1)Cc1ccc(F)c(C)c1 | {
"plogp": {
"source": -3.24,
"target": -0.86,
"change": 2.38
},
"qed": {
"source": 0.63,
"target": 0.82,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.45,
"target": 0.85,
"change": 0.4
},
"mutagenicity": {
... | 2 | train | seen | CCC[NH+](CC(=O)Nc1nc(C)cs1)Cc1ccc(F)c(C)c1 | bbbp+plogp+qed |
mumoinstruct:train:1a945c44b07ac5d8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C([O-])CCC(O)c1cncn1C1CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only co... | <SMILES> OC(CCC(F)(F)F)c1cncn1C1CC1 </SMILES> | {"source_smiles": "O=C([O-])CCC(O)c1cncn1C1CC1", "properties": {"plogp": {"source": -2.48, "target": 0.03, "change": 2.51}, "qed": {"source": 0.73, "target": 0.87, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.02, "change": 0.01}, "bbbp": {"source": 0.6, "target": 0.98, "change": 0.38}, "mutagenicity": {"source... | bbbp+plogp+qed | O=C([O-])CCC(O)c1cncn1C1CC1 | OC(CCC(F)(F)F)c1cncn1C1CC1 | {
"plogp": {
"source": -2.48,
"target": 0.03,
"change": 2.51
},
"qed": {
"source": 0.73,
"target": 0.87,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0.02,
"change": 0.01
},
"bbbp": {
"source": 0.6,
"target": 0.98,
"change": 0.38
},
"mutagenicit... | 4 | train | seen | OC(CCC(F)(F)F)c1cncn1C1CC1 | bbbp+plogp+qed |
mumoinstruct:train:26ff34aca53d3b42 | 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> CC(C)(C)CN1CCC(n2nccc2NC(=O)c2ccccc2Cl)CC1 </SMILES> | {"source_smiles": "O=C([O-])CC[NH+]1CCC(n2nccc2NC(=O)c2ccccc2Cl)CC1", "properties": {"plogp": {"source": -2.2, "target": 2.45, "change": 4.65}, "qed": {"source": 0.75, "target": 0.86, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.26, "target": 0.98, "change": 0.72}, "mut... | bbbp+plogp+qed | O=C([O-])CC[NH+]1CCC(n2nccc2NC(=O)c2ccccc2Cl)CC1 | CC(C)(C)CN1CCC(n2nccc2NC(=O)c2ccccc2Cl)CC1 | {
"plogp": {
"source": -2.2,
"target": 2.45,
"change": 4.65
},
"qed": {
"source": 0.75,
"target": 0.86,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.26,
"target": 0.98,
"change": 0.72
},
"mutagenicity":... | 2 | train | seen | CC(C)(C)CN1CCC(n2nccc2NC(=O)c2ccccc2Cl)CC1 | bbbp+plogp+qed |
mumoinstruct:train:1b8bf88a8593b6af | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (pena... | <SMILES> Cn1c2c(c3ccccc31)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4", "properties": {"plogp": {"source": -28.81, "target": -19.04, "change": 9.77}, "qed": {"source": 0.26, "target": 0.66, "change": 0.4}, "drd2": {"source": 0.04, "target": 0.95, "change": 0.91}, "bbbp": {"source": 0.5... | bbbp+plogp+qed | Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 | Cn1c2c(c3ccccc31)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | {
"plogp": {
"source": -28.81,
"target": -19.04,
"change": 9.77
},
"qed": {
"source": 0.26,
"target": 0.66,
"change": 0.4
},
"drd2": {
"source": 0.04,
"target": 0.95,
"change": 0.91
},
"bbbp": {
"source": 0.57,
"target": 0.98,
"change": 0.41
},
"mutageni... | 2 | train | seen | Cn1c2c(c3ccccc31)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | bbbp+plogp+qed |
mumoinstruct:train:ab2567a6a8e907b7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](CCNC(=O)NC(c1ccc(Cl)cc1)c1ncon1)C1CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> O=C(NCC1CCC1)NC(c1ccc(Cl)cc1)c1ncon1 </SMILES> | {"source_smiles": "C[NH+](CCNC(=O)NC(c1ccc(Cl)cc1)c1ncon1)C1CC1", "properties": {"plogp": {"source": -2.49, "target": 0.54, "change": 3.03}, "qed": {"source": 0.69, "target": 0.89, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.53, "target": 0.97, "change": 0.44}, "mutagenic... | bbbp+plogp+qed | C[NH+](CCNC(=O)NC(c1ccc(Cl)cc1)c1ncon1)C1CC1 | O=C(NCC1CCC1)NC(c1ccc(Cl)cc1)c1ncon1 | {
"plogp": {
"source": -2.49,
"target": 0.54,
"change": 3.03
},
"qed": {
"source": 0.69,
"target": 0.89,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.53,
"target": 0.97,
"change": 0.44
},
"mutagenicity": {
... | 2 | train | seen | O=C(NCC1CCC1)NC(c1ccc(Cl)cc1)c1ncon1 | bbbp+plogp+qed |
mumoinstruct:train:c99174144c919f28 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> [NH3+]C1(CC(=O)NC2CCCCC2C(=O)[O-])CCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> CC(C)(C)C1CCCCC1NC(=O)CC1([NH3+])CCC1 </SMILES> | {"source_smiles": "[NH3+]C1(CC(=O)NC2CCCCC2C(=O)[O-])CCC1", "properties": {"plogp": {"source": -3.77, "target": -0.99, "change": 2.78}, "qed": {"source": 0.67, "target": 0.81, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.49, "target": 0.95, "change": 0.46}, "mutagenicity"... | bbbp+plogp+qed | [NH3+]C1(CC(=O)NC2CCCCC2C(=O)[O-])CCC1 | CC(C)(C)C1CCCCC1NC(=O)CC1([NH3+])CCC1 | {
"plogp": {
"source": -3.77,
"target": -0.99,
"change": 2.78
},
"qed": {
"source": 0.67,
"target": 0.81,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.49,
"target": 0.95,
"change": 0.46
},
"mutagenicity": {
... | 2 | train | seen | CC(C)(C)C1CCCCC1NC(=O)CC1([NH3+])CCC1 | bbbp+plogp+qed |
mumoinstruct:train:a69dfd8cf221a6f6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CCC(Oc2ccc(CC(=O)Nc3ccc4c(c3)CCC4)cc2)(C(=O)O)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> COc1ccc(CC(=O)Nc2ccc3c(c2)CCC3)cc1 </SMILES> | {"source_smiles": "CC1CCC(Oc2ccc(CC(=O)Nc3ccc4c(c3)CCC4)cc2)(C(=O)O)C1", "properties": {"plogp": {"source": 1.34, "target": 2.45, "change": 1.11}, "qed": {"source": 0.76, "target": 0.93, "change": 0.17}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.72, "target": 0.97, "change": 0.25}, "... | bbbp+plogp+qed | CC1CCC(Oc2ccc(CC(=O)Nc3ccc4c(c3)CCC4)cc2)(C(=O)O)C1 | COc1ccc(CC(=O)Nc2ccc3c(c2)CCC3)cc1 | {
"plogp": {
"source": 1.34,
"target": 2.45,
"change": 1.11
},
"qed": {
"source": 0.76,
"target": 0.93,
"change": 0.17
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.72,
"target": 0.97,
"change": 0.25
},
"mutagenicity":... | 0 | train | seen | COc1ccc(CC(=O)Nc2ccc3c(c2)CCC3)cc1 | bbbp+plogp+qed |
mumoinstruct:train:5350daffa0ff41a7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OC(Cn1cccn1)C[NH+]1CCCCC1Cn1cccn1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should o... | <SMILES> OC(C[NH+]1CCCCC1Cn1cccn1)c1ccc(F)cc1 </SMILES> | {"source_smiles": "OC(Cn1cccn1)C[NH+]1CCCCC1Cn1cccn1", "properties": {"plogp": {"source": -3.91, "target": -2.34, "change": 1.57}, "qed": {"source": 0.76, "target": 0.87, "change": 0.11}, "drd2": {"source": 0.04, "target": 0.02, "change": -0.02}, "bbbp": {"source": 0.07, "target": 0.46, "change": 0.39}, "mutagenicity":... | bbbp+plogp+qed | OC(Cn1cccn1)C[NH+]1CCCCC1Cn1cccn1 | OC(C[NH+]1CCCCC1Cn1cccn1)c1ccc(F)cc1 | {
"plogp": {
"source": -3.91,
"target": -2.34,
"change": 1.57
},
"qed": {
"source": 0.76,
"target": 0.87,
"change": 0.11
},
"drd2": {
"source": 0.04,
"target": 0.02,
"change": -0.02
},
"bbbp": {
"source": 0.07,
"target": 0.46,
"change": 0.39
},
"mutageni... | 2 | train | seen | OC(C[NH+]1CCCCC1Cn1cccn1)c1ccc(F)cc1 | bbbp+plogp+qed |
mumoinstruct:train:99e6bccb3c41d458 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNCC(O)CN1CCN(c2nc3ccccc3c3c2-c2ccc(OC)cc2C3=O)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> COc1ccc2c(c1)-c1c(N3CCNCC3)nc3ccccc3c1C2=O </SMILES> | {"source_smiles": "CNCC(O)CN1CCN(c2nc3ccccc3c3c2-c2ccc(OC)cc2C3=O)CC1", "properties": {"plogp": {"source": 0.05, "target": 1.28, "change": 1.23}, "qed": {"source": 0.48, "target": 0.61, "change": 0.13}, "drd2": {"source": 0.38, "target": 0.02, "change": -0.36}, "bbbp": {"source": 0.73, "target": 0.93, "change": 0.2}, "... | bbbp+plogp+qed | CNCC(O)CN1CCN(c2nc3ccccc3c3c2-c2ccc(OC)cc2C3=O)CC1 | COc1ccc2c(c1)-c1c(N3CCNCC3)nc3ccccc3c1C2=O | {
"plogp": {
"source": 0.05,
"target": 1.28,
"change": 1.23
},
"qed": {
"source": 0.48,
"target": 0.61,
"change": 0.13
},
"drd2": {
"source": 0.38,
"target": 0.02,
"change": -0.36
},
"bbbp": {
"source": 0.73,
"target": 0.93,
"change": 0.2
},
"mutagenicit... | 4 | train | seen | COc1ccc2c(c1)-c1c(N3CCNCC3)nc3ccccc3c1C2=O | bbbp+plogp+qed |
mumoinstruct:train:cc7535728f989e27 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCOC(C([NH3+])Cc2ccncc2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only ... | <SMILES> CN1CCOC(C([NH3+])Cc2ccc(C(C)(C)C)cc2)C1 </SMILES> | {"source_smiles": "CN1CCOC(C([NH3+])Cc2ccncc2)C1", "properties": {"plogp": {"source": -2.88, "target": -1.24, "change": 1.64}, "qed": {"source": 0.75, "target": 0.91, "change": 0.16}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.51, "target": 0.88, "change": 0.37}, "mutagenicity": {"sou... | bbbp+plogp+qed | CN1CCOC(C([NH3+])Cc2ccncc2)C1 | CN1CCOC(C([NH3+])Cc2ccc(C(C)(C)C)cc2)C1 | {
"plogp": {
"source": -2.88,
"target": -1.24,
"change": 1.64
},
"qed": {
"source": 0.75,
"target": 0.91,
"change": 0.16
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.51,
"target": 0.88,
"change": 0.37
},
"mutagenicity... | 5 | train | seen | CN1CCOC(C([NH3+])Cc2ccc(C(C)(C)C)cc2)C1 | bbbp+plogp+qed |
mumoinstruct:train:71abb2f3a30b633e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(OC)cc(C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> COc1cc(OC)cc(C(=O)Nc2ccc(C)c(N3CCCCC3=O)c2)c1 </SMILES> | {"source_smiles": "COc1cc(OC)cc(C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)c1", "properties": {"plogp": {"source": -1.17, "target": 2.32, "change": 3.49}, "qed": {"source": 0.75, "target": 0.87, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.64, "target": 0.9, "change": 0.26}, "... | bbbp+plogp+qed | COc1cc(OC)cc(C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)c1 | COc1cc(OC)cc(C(=O)Nc2ccc(C)c(N3CCCCC3=O)c2)c1 | {
"plogp": {
"source": -1.17,
"target": 2.32,
"change": 3.49
},
"qed": {
"source": 0.75,
"target": 0.87,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.64,
"target": 0.9,
"change": 0.26
},
"mutagenicity": {
... | 0 | train | seen | COc1cc(OC)cc(C(=O)Nc2ccc(C)c(N3CCCCC3=O)c2)c1 | bbbp+plogp+qed |
mumoinstruct:train:5edb5463fdc36ac5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1cnc(NC(=O)NC2CCC([NH+](C)C)C2)s1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> CCc1cnc(NC(=O)NC2CCN(C)CC2)s1 </SMILES> | {"source_smiles": "CCc1cnc(NC(=O)NC2CCC([NH+](C)C)C2)s1", "properties": {"plogp": {"source": -2.35, "target": 0.69, "change": 3.04}, "qed": {"source": 0.77, "target": 0.88, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.11, "change": 0.1}, "bbbp": {"source": 0.76, "target": 0.98, "change": 0.22}, "mutagenicity":... | bbbp+plogp+qed | CCc1cnc(NC(=O)NC2CCC([NH+](C)C)C2)s1 | CCc1cnc(NC(=O)NC2CCN(C)CC2)s1 | {
"plogp": {
"source": -2.35,
"target": 0.69,
"change": 3.04
},
"qed": {
"source": 0.77,
"target": 0.88,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0.11,
"change": 0.1
},
"bbbp": {
"source": 0.76,
"target": 0.98,
"change": 0.22
},
"mutagenicit... | 5 | train | seen | CCc1cnc(NC(=O)NC2CCN(C)CC2)s1 | bbbp+plogp+qed |
mumoinstruct:train:53962b2e33e2b0b4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC[NH+]1CCC(NC(=O)NC2CC[NH+](Cc3ccccc3)C(C)C2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> CC1CC(NC(=O)NCC2CC=CCC2)CC[NH+]1Cc1ccccc1 </SMILES> | {"source_smiles": "CCC[NH+]1CCC(NC(=O)NC2CC[NH+](Cc3ccccc3)C(C)C2)CC1", "properties": {"plogp": {"source": -3.83, "target": -1.65, "change": 2.18}, "qed": {"source": 0.57, "target": 0.71, "change": 0.14}, "drd2": {"source": 0.03, "target": 0.02, "change": -0.01}, "bbbp": {"source": 0.33, "target": 0.86, "change": 0.53}... | bbbp+plogp+qed | CCC[NH+]1CCC(NC(=O)NC2CC[NH+](Cc3ccccc3)C(C)C2)CC1 | CC1CC(NC(=O)NCC2CC=CCC2)CC[NH+]1Cc1ccccc1 | {
"plogp": {
"source": -3.83,
"target": -1.65,
"change": 2.18
},
"qed": {
"source": 0.57,
"target": 0.71,
"change": 0.14
},
"drd2": {
"source": 0.03,
"target": 0.02,
"change": -0.01
},
"bbbp": {
"source": 0.33,
"target": 0.86,
"change": 0.53
},
"mutageni... | 1 | train | seen | CC1CC(NC(=O)NCC2CC=CCC2)CC[NH+]1Cc1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:21940af0589f6d5b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNS(=O)(=O)c1ccc(S(=O)(=O)NCCc2cccs2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> O=S(=O)(NCCc1cccs1)c1ccc(Br)cc1 </SMILES> | {"source_smiles": "CNS(=O)(=O)c1ccc(S(=O)(=O)NCCc2cccs2)cc1", "properties": {"plogp": {"source": 0.46, "target": 1.94, "change": 1.48}, "qed": {"source": 0.78, "target": 0.9, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.32, "target": 0.85, "change": 0.53}, "mutagenicity":... | bbbp+plogp+qed | CNS(=O)(=O)c1ccc(S(=O)(=O)NCCc2cccs2)cc1 | O=S(=O)(NCCc1cccs1)c1ccc(Br)cc1 | {
"plogp": {
"source": 0.46,
"target": 1.94,
"change": 1.48
},
"qed": {
"source": 0.78,
"target": 0.9,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.32,
"target": 0.85,
"change": 0.53
},
"mutagenicity": {
... | 0 | train | seen | O=S(=O)(NCCc1cccs1)c1ccc(Br)cc1 | bbbp+plogp+qed |
mumoinstruct:train:5f7f04fbb763ca1d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(c1ccccc1C[NH+]1CCCC1CCCO)C1CC[NH+](C)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> CCC(C)N(C)c1ccccc1C[NH+]1CCCC1CCCO </SMILES> | {"source_smiles": "CN(c1ccccc1C[NH+]1CCCC1CCCO)C1CC[NH+](C)CC1", "properties": {"plogp": {"source": -4.11, "target": -1.84, "change": 2.27}, "qed": {"source": 0.65, "target": 0.77, "change": 0.12}, "drd2": {"source": 0.04, "target": 0.01, "change": -0.03}, "bbbp": {"source": 0.6, "target": 0.81, "change": 0.21}, "mutag... | bbbp+plogp+qed | CN(c1ccccc1C[NH+]1CCCC1CCCO)C1CC[NH+](C)CC1 | CCC(C)N(C)c1ccccc1C[NH+]1CCCC1CCCO | {
"plogp": {
"source": -4.11,
"target": -1.84,
"change": 2.27
},
"qed": {
"source": 0.65,
"target": 0.77,
"change": 0.12
},
"drd2": {
"source": 0.04,
"target": 0.01,
"change": -0.03
},
"bbbp": {
"source": 0.6,
"target": 0.81,
"change": 0.21
},
"mutagenic... | 5 | train | seen | CCC(C)N(C)c1ccccc1C[NH+]1CCCC1CCCO | bbbp+plogp+qed |
mumoinstruct:train:26a0c3ae7b04e13b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+]1CCCC(O)(C2(C[NH3+])COc3ccccc3C2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> CC1(C)CCCC1(O)C1(C[NH3+])COc2ccccc2C1 </SMILES> | {"source_smiles": "C[NH+]1CCCC(O)(C2(C[NH3+])COc3ccccc3C2)CC1", "properties": {"plogp": {"source": -8.33, "target": -1.75, "change": 6.58}, "qed": {"source": 0.67, "target": 0.87, "change": 0.2}, "drd2": {"source": 0.02, "target": 0.01, "change": -0.01}, "bbbp": {"source": 0.45, "target": 0.91, "change": 0.46}, "mutage... | bbbp+plogp+qed | C[NH+]1CCCC(O)(C2(C[NH3+])COc3ccccc3C2)CC1 | CC1(C)CCCC1(O)C1(C[NH3+])COc2ccccc2C1 | {
"plogp": {
"source": -8.33,
"target": -1.75,
"change": 6.58
},
"qed": {
"source": 0.67,
"target": 0.87,
"change": 0.2
},
"drd2": {
"source": 0.02,
"target": 0.01,
"change": -0.01
},
"bbbp": {
"source": 0.45,
"target": 0.91,
"change": 0.46
},
"mutagenic... | 4 | train | seen | CC1(C)CCCC1(O)C1(C[NH3+])COc2ccccc2C1 | 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> Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(Br)c(C)c2)cc1 </SMILES> | {"source_smiles": "Cc1ccc(S(=O)(=O)NC(=O)Nc2cccc(S(N)(=O)=O)c2)cc1", "properties": {"plogp": {"source": 0.61, "target": 2.35, "change": 1.74}, "qed": {"source": 0.74, "target": 0.85, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.42, "target": 0.72, "change": 0.3}, "mutagen... | bbbp+plogp+qed | Cc1ccc(S(=O)(=O)NC(=O)Nc2cccc(S(N)(=O)=O)c2)cc1 | Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(Br)c(C)c2)cc1 | {
"plogp": {
"source": 0.61,
"target": 2.35,
"change": 1.74
},
"qed": {
"source": 0.74,
"target": 0.85,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.42,
"target": 0.72,
"change": 0.3
},
"mutagenicity": {
... | 4 | train | seen | Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(Br)c(C)c2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:048580ba0d086c9e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CNS(=O)(=O)c1ccc(C(=O)N2CCOCC2)cc1)N1CCOCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> O=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N1CCOCC1 </SMILES> | {"source_smiles": "O=C(CNS(=O)(=O)c1ccc(C(=O)N2CCOCC2)cc1)N1CCOCC1", "properties": {"plogp": {"source": -0.94, "target": 1.39, "change": 2.33}, "qed": {"source": 0.7, "target": 0.92, "change": 0.22}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.58, "target": 0.88, "change": 0.3}, "mutagen... | bbbp+plogp+qed | O=C(CNS(=O)(=O)c1ccc(C(=O)N2CCOCC2)cc1)N1CCOCC1 | O=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N1CCOCC1 | {
"plogp": {
"source": -0.94,
"target": 1.39,
"change": 2.33
},
"qed": {
"source": 0.7,
"target": 0.92,
"change": 0.22
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.58,
"target": 0.88,
"change": 0.3
},
"mutagenicity": {
... | 2 | train | seen | O=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N1CCOCC1 | bbbp+plogp+qed |
mumoinstruct:train:067f91cb15be6919 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Nc1nccc(-c2cc(N3CCC(O)CC3)ccc2O)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> CCC1CCN(c2ccc(O)c(-c3ccnc(N)n3)c2)CC1 </SMILES> | {"source_smiles": "Nc1nccc(-c2cc(N3CCC(O)CC3)ccc2O)n1", "properties": {"plogp": {"source": 0.22, "target": 1.43, "change": 1.21}, "qed": {"source": 0.77, "target": 0.91, "change": 0.14}, "drd2": {"source": 0.04, "target": 0.04, "change": 0.0}, "bbbp": {"source": 0.5, "target": 0.87, "change": 0.37}, "mutagenicity": {"s... | bbbp+plogp+qed | Nc1nccc(-c2cc(N3CCC(O)CC3)ccc2O)n1 | CCC1CCN(c2ccc(O)c(-c3ccnc(N)n3)c2)CC1 | {
"plogp": {
"source": 0.22,
"target": 1.43,
"change": 1.21
},
"qed": {
"source": 0.77,
"target": 0.91,
"change": 0.14
},
"drd2": {
"source": 0.04,
"target": 0.04,
"change": 0
},
"bbbp": {
"source": 0.5,
"target": 0.87,
"change": 0.37
},
"mutagenicity": ... | 5 | train | seen | CCC1CCN(c2ccc(O)c(-c3ccnc(N)n3)c2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:a23f1f4b7d722c37 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)c1ccc(NC(=O)c2cccc(C[NH+](C)C)c2)c(O)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> COC(=O)c1ccc(NC(=O)c2cccc(C(C)(C)C)c2)c(O)c1 </SMILES> | {"source_smiles": "COC(=O)c1ccc(NC(=O)c2cccc(C[NH+](C)C)c2)c(O)c1", "properties": {"plogp": {"source": -0.43, "target": 2.44, "change": 2.87}, "qed": {"source": 0.57, "target": 0.67, "change": 0.1}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.3, "target": 0.54, "change": 0.24}, "mutageni... | bbbp+plogp+qed | COC(=O)c1ccc(NC(=O)c2cccc(C[NH+](C)C)c2)c(O)c1 | COC(=O)c1ccc(NC(=O)c2cccc(C(C)(C)C)c2)c(O)c1 | {
"plogp": {
"source": -0.43,
"target": 2.44,
"change": 2.87
},
"qed": {
"source": 0.57,
"target": 0.67,
"change": 0.1
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.3,
"target": 0.54,
"change": 0.24
},
"mutagenicity": {
... | 5 | train | seen | COC(=O)c1ccc(NC(=O)c2cccc(C(C)(C)C)c2)c(O)c1 | bbbp+plogp+qed |
mumoinstruct:train:9ad66cbb2ec035f1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCCNS3(=O)=O)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> CC(=O)NCC1CN(c2ccc(N3Cc4ccccc4C3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCCNS3(=O)=O)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -1.71, "target": 0.69, "change": 2.4}, "qed": {"source": 0.78, "target": 0.9, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.51, "target": 0.89, "change": 0.38}, "mutage... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCCNS3(=O)=O)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3Cc4ccccc4C3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.71,
"target": 0.69,
"change": 2.4
},
"qed": {
"source": 0.78,
"target": 0.9,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.51,
"target": 0.89,
"change": 0.38
},
"mutagenicity": {
... | 2 | train | seen | CC(=O)NCC1CN(c2ccc(N3Cc4ccccc4C3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:ef2026e7fce8aeab | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CCN(c2ccc3nnc(CCC(=O)NCC[NH+]4CCCC4)n3n2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CC1CCN(c2ccc3nnc(CCC(=O)NC(C)C)n3n2)CC1 </SMILES> | {"source_smiles": "CC1CCN(c2ccc3nnc(CCC(=O)NCC[NH+]4CCCC4)n3n2)CC1", "properties": {"plogp": {"source": -2.11, "target": 0.46, "change": 2.57}, "qed": {"source": 0.71, "target": 0.9, "change": 0.19}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.59, "target": 0.98, "change": 0.39}, "mut... | bbbp+plogp+qed | CC1CCN(c2ccc3nnc(CCC(=O)NCC[NH+]4CCCC4)n3n2)CC1 | CC1CCN(c2ccc3nnc(CCC(=O)NC(C)C)n3n2)CC1 | {
"plogp": {
"source": -2.11,
"target": 0.46,
"change": 2.57
},
"qed": {
"source": 0.71,
"target": 0.9,
"change": 0.19
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.59,
"target": 0.98,
"change": 0.39
},
"mutagenicity"... | 2 | train | seen | CC1CCN(c2ccc3nnc(CCC(=O)NC(C)C)n3n2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:b73a2ee96064b47d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCN1CCN(c2ccc(Nc3ccnc4ccc5nn(C)nc5c34)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CCN1CCN(c2ccc(Nc3ccnc4ccccc34)cc2)CC1 </SMILES> | {"source_smiles": "CCN1CCN(c2ccc(Nc3ccnc4ccc5nn(C)nc5c34)cc2)CC1", "properties": {"plogp": {"source": 1.4, "target": 2.69, "change": 1.29}, "qed": {"source": 0.58, "target": 0.78, "change": 0.2}, "drd2": {"source": 0.1, "target": 0.46, "change": 0.36}, "bbbp": {"source": 0.73, "target": 0.97, "change": 0.24}, "mutageni... | bbbp+plogp+qed | CCN1CCN(c2ccc(Nc3ccnc4ccc5nn(C)nc5c34)cc2)CC1 | CCN1CCN(c2ccc(Nc3ccnc4ccccc34)cc2)CC1 | {
"plogp": {
"source": 1.4,
"target": 2.69,
"change": 1.29
},
"qed": {
"source": 0.58,
"target": 0.78,
"change": 0.2
},
"drd2": {
"source": 0.1,
"target": 0.46,
"change": 0.36
},
"bbbp": {
"source": 0.73,
"target": 0.97,
"change": 0.24
},
"mutagenicity":... | 1 | train | seen | CCN1CCN(c2ccc(Nc3ccnc4ccccc34)cc2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:db1f002347de3be8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1OC(=O)N2c3ccc(-c4ccc(N5CCOC5=O)nc4)cc3OCC12 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> CC(=O)NCC1OC(=O)N2c3ccc(-c4ccccc4)cc3OCC12 </SMILES> | {"source_smiles": "CC(=O)NCC1OC(=O)N2c3ccc(-c4ccc(N5CCOC5=O)nc4)cc3OCC12", "properties": {"plogp": {"source": -0.92, "target": 0.13, "change": 1.05}, "qed": {"source": 0.8, "target": 0.93, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.61, "target": 0.91, "change": 0.3}, "m... | bbbp+plogp+qed | CC(=O)NCC1OC(=O)N2c3ccc(-c4ccc(N5CCOC5=O)nc4)cc3OCC12 | CC(=O)NCC1OC(=O)N2c3ccc(-c4ccccc4)cc3OCC12 | {
"plogp": {
"source": -0.92,
"target": 0.13,
"change": 1.05
},
"qed": {
"source": 0.8,
"target": 0.93,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.61,
"target": 0.91,
"change": 0.3
},
"mutagenicity": {
... | 2 | train | seen | CC(=O)NCC1OC(=O)N2c3ccc(-c4ccccc4)cc3OCC12 | bbbp+plogp+qed |
mumoinstruct:train:9371415ab2d8cb77 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+]1CCN(S(=O)(=O)c2ccc(C)c(C(N)=O)c2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> Cc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1C(N)=O </SMILES> | {"source_smiles": "CC[NH+]1CCN(S(=O)(=O)c2ccc(C)c(C(N)=O)c2)CC1", "properties": {"plogp": {"source": -2.62, "target": 0.98, "change": 3.6}, "qed": {"source": 0.75, "target": 0.9, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.24, "target": 0.96, "change": 0.72}, "mutagenici... | bbbp+plogp+qed | CC[NH+]1CCN(S(=O)(=O)c2ccc(C)c(C(N)=O)c2)CC1 | Cc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1C(N)=O | {
"plogp": {
"source": -2.62,
"target": 0.98,
"change": 3.6
},
"qed": {
"source": 0.75,
"target": 0.9,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.24,
"target": 0.96,
"change": 0.72
},
"mutagenicity": {
... | 5 | train | seen | Cc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1C(N)=O | bbbp+plogp+qed |
mumoinstruct:train:7145219cfe4d204f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1N </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CC(C)(N)C1CCN(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": 0.21, "change": 1.77}, "qed": {"source": 0.75, "target": 0.86, "change": 0.11}, "drd2": {"source": 0.03, "target": 0.02, "change": -0.01}, "bbbp": {"source": 0.3, "target": 0.61, "change": 0.31}, "muta... | bbbp+plogp+qed | NC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1N | CC(C)(N)C1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 | {
"plogp": {
"source": -1.56,
"target": 0.21,
"change": 1.77
},
"qed": {
"source": 0.75,
"target": 0.86,
"change": 0.11
},
"drd2": {
"source": 0.03,
"target": 0.02,
"change": -0.01
},
"bbbp": {
"source": 0.3,
"target": 0.61,
"change": 0.31
},
"mutagenici... | 5 | train | seen | CC(C)(N)C1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 | bbbp+plogp+qed |
mumoinstruct:train:e8eaeead1829f01b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(=O)N1CC[NH+](CCO)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contai... | <SMILES> CCCC[NH+]1CCN(C(N)=O)CC1 </SMILES> | {"source_smiles": "NC(=O)N1CC[NH+](CCO)CC1", "properties": {"plogp": {"source": -5.42, "target": -3.77, "change": 1.65}, "qed": {"source": 0.42, "target": 0.59, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.13, "target": 0.56, "change": 0.43}, "mutagenicity": {"source": ... | bbbp+plogp+qed | NC(=O)N1CC[NH+](CCO)CC1 | CCCC[NH+]1CCN(C(N)=O)CC1 | {
"plogp": {
"source": -5.42,
"target": -3.77,
"change": 1.65
},
"qed": {
"source": 0.42,
"target": 0.59,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.13,
"target": 0.56,
"change": 0.43
},
"mutagenicity... | 1 | train | seen | CCCC[NH+]1CCN(C(N)=O)CC1 | bbbp+plogp+qed |
mumoinstruct:train:5e03a32c998392f9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(C)nc(Nc2nc(CC(=O)Nc3ccc(-n4cnnn4)cc3)cs2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> Cc1cc(C)nc(Nc2nc(CC(=O)Nc3ccc(Br)cc3)cs2)n1 </SMILES> | {"source_smiles": "Cc1cc(C)nc(Nc2nc(CC(=O)Nc3ccc(-n4cnnn4)cc3)cs2)n1", "properties": {"plogp": {"source": 0.84, "target": 2.41, "change": 1.57}, "qed": {"source": 0.5, "target": 0.65, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.63, "target": 0.88, "change": 0.25}, "mutag... | bbbp+plogp+qed | Cc1cc(C)nc(Nc2nc(CC(=O)Nc3ccc(-n4cnnn4)cc3)cs2)n1 | Cc1cc(C)nc(Nc2nc(CC(=O)Nc3ccc(Br)cc3)cs2)n1 | {
"plogp": {
"source": 0.84,
"target": 2.41,
"change": 1.57
},
"qed": {
"source": 0.5,
"target": 0.65,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.63,
"target": 0.88,
"change": 0.25
},
"mutagenicity": {
... | 5 | train | seen | Cc1cc(C)nc(Nc2nc(CC(=O)Nc3ccc(Br)cc3)cs2)n1 | bbbp+plogp+qed |
mumoinstruct:train:8ffa7e50000493ed | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC([NH+]2CCC(c3nc(CC4CC[NH+](C)CC4)no3)CC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> CN1CCC([NH+]2CCC(c3nc(CCc4ccccc4)no3)CC2)CC1 </SMILES> | {"source_smiles": "CN1CCC([NH+]2CCC(c3nc(CC4CC[NH+](C)CC4)no3)CC2)CC1", "properties": {"plogp": {"source": -4.0, "target": -0.87, "change": 3.13}, "qed": {"source": 0.75, "target": 0.89, "change": 0.14}, "drd2": {"source": 0.07, "target": 0.57, "change": 0.5}, "bbbp": {"source": 0.38, "target": 0.8, "change": 0.42}, "m... | bbbp+plogp+qed | CN1CCC([NH+]2CCC(c3nc(CC4CC[NH+](C)CC4)no3)CC2)CC1 | CN1CCC([NH+]2CCC(c3nc(CCc4ccccc4)no3)CC2)CC1 | {
"plogp": {
"source": -4,
"target": -0.87,
"change": 3.13
},
"qed": {
"source": 0.75,
"target": 0.89,
"change": 0.14
},
"drd2": {
"source": 0.07,
"target": 0.57,
"change": 0.5
},
"bbbp": {
"source": 0.38,
"target": 0.8,
"change": 0.42
},
"mutagenicity":... | 4 | train | seen | CN1CCC([NH+]2CCC(c3nc(CCc4ccccc4)no3)CC2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:9291faf503218915 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(C(=O)Nc2ccc(NC(=O)CO)cc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> CCOc1ccc(NC(=O)c2ccc(OC)cc2)cc1 </SMILES> | {"source_smiles": "COc1ccc(C(=O)Nc2ccc(NC(=O)CO)cc2)cc1", "properties": {"plogp": {"source": 1.54, "target": 2.83, "change": 1.29}, "qed": {"source": 0.79, "target": 0.91, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.44, "target": 0.72, "change": 0.28}, "mutagenicity": {"... | bbbp+plogp+qed | COc1ccc(C(=O)Nc2ccc(NC(=O)CO)cc2)cc1 | CCOc1ccc(NC(=O)c2ccc(OC)cc2)cc1 | {
"plogp": {
"source": 1.54,
"target": 2.83,
"change": 1.29
},
"qed": {
"source": 0.79,
"target": 0.91,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.44,
"target": 0.72,
"change": 0.28
},
"mutagenicity": {
... | 4 | train | seen | CCOc1ccc(NC(=O)c2ccc(OC)cc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:907512ce58aadc60 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)c(S(N)(=O)=O)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> Cc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1Cl </SMILES> | {"source_smiles": "CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)c(S(N)(=O)=O)c1", "properties": {"plogp": {"source": -1.18, "target": 0.17, "change": 1.35}, "qed": {"source": 0.71, "target": 0.81, "change": 0.1}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.57, "target": 0.94, "change": 0.37}, "mutagenic... | bbbp+plogp+qed | CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)c(S(N)(=O)=O)c1 | Cc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1Cl | {
"plogp": {
"source": -1.18,
"target": 0.17,
"change": 1.35
},
"qed": {
"source": 0.71,
"target": 0.81,
"change": 0.1
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.57,
"target": 0.94,
"change": 0.37
},
"mutagenicity": {
... | 1 | train | seen | Cc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1Cl | bbbp+plogp+qed |
mumoinstruct:train:fd53ef58f511af45 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)C1CCC(NC(=O)N2CCC(NC(=O)c3ccccc3F)CC2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> CCC1CCC(NC(=O)N2CCC(NC(=O)c3ccccc3F)CC2)CC1 </SMILES> | {"source_smiles": "C[NH+](C)C1CCC(NC(=O)N2CCC(NC(=O)c3ccccc3F)CC2)C1", "properties": {"plogp": {"source": -1.73, "target": 2.13, "change": 3.86}, "qed": {"source": 0.73, "target": 0.84, "change": 0.11}, "drd2": {"source": 0.02, "target": 0.03, "change": 0.01}, "bbbp": {"source": 0.63, "target": 0.98, "change": 0.35}, "... | bbbp+plogp+qed | C[NH+](C)C1CCC(NC(=O)N2CCC(NC(=O)c3ccccc3F)CC2)C1 | CCC1CCC(NC(=O)N2CCC(NC(=O)c3ccccc3F)CC2)CC1 | {
"plogp": {
"source": -1.73,
"target": 2.13,
"change": 3.86
},
"qed": {
"source": 0.73,
"target": 0.84,
"change": 0.11
},
"drd2": {
"source": 0.02,
"target": 0.03,
"change": 0.01
},
"bbbp": {
"source": 0.63,
"target": 0.98,
"change": 0.35
},
"mutagenici... | 0 | train | seen | CCC1CCC(NC(=O)N2CCC(NC(=O)c3ccccc3F)CC2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:6cfcca04c2644d8f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)n1nnnc1COc1cccc(C(=O)NCc2nc3ccccc3[nH]2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CC(C)n1nnnc1COc1cccc(C(=O)Nc2ccccc2Br)c1 </SMILES> | {"source_smiles": "CC(C)n1nnnc1COc1cccc(C(=O)NCc2nc3ccccc3[nH]2)c1", "properties": {"plogp": {"source": 1.1, "target": 2.18, "change": 1.08}, "qed": {"source": 0.5, "target": 0.66, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.49, "target": 0.88, "change": 0.39}, "mutageni... | bbbp+plogp+qed | CC(C)n1nnnc1COc1cccc(C(=O)NCc2nc3ccccc3[nH]2)c1 | CC(C)n1nnnc1COc1cccc(C(=O)Nc2ccccc2Br)c1 | {
"plogp": {
"source": 1.1,
"target": 2.18,
"change": 1.08
},
"qed": {
"source": 0.5,
"target": 0.66,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.49,
"target": 0.88,
"change": 0.39
},
"mutagenicity": {
"... | 0 | train | seen | CC(C)n1nnnc1COc1cccc(C(=O)Nc2ccccc2Br)c1 | bbbp+plogp+qed |
mumoinstruct:train:a9762d5ae368da60 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(Sc1ccc(Cl)cc1)C(=O)NNC(=O)c1cccnc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> CC(Sc1ccc(Cl)cc1)C(=O)Nc1cccnc1 </SMILES> | {"source_smiles": "CC(Sc1ccc(Cl)cc1)C(=O)NNC(=O)c1cccnc1", "properties": {"plogp": {"source": 1.05, "target": 2.09, "change": 1.04}, "qed": {"source": 0.67, "target": 0.87, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.68, "target": 0.89, "change": 0.21}, "mutagenicity": {"... | bbbp+plogp+qed | CC(Sc1ccc(Cl)cc1)C(=O)NNC(=O)c1cccnc1 | CC(Sc1ccc(Cl)cc1)C(=O)Nc1cccnc1 | {
"plogp": {
"source": 1.05,
"target": 2.09,
"change": 1.04
},
"qed": {
"source": 0.67,
"target": 0.87,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.68,
"target": 0.89,
"change": 0.21
},
"mutagenicity": {
... | 0 | train | seen | CC(Sc1ccc(Cl)cc1)C(=O)Nc1cccnc1 | bbbp+plogp+qed |
mumoinstruct:train:875db71ca55715c6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(C(=O)NCC(O)CO)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) an... | <SMILES> COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1 </SMILES> | {"source_smiles": "COc1cc(C(=O)NCC(O)CO)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1", "properties": {"plogp": {"source": -0.08, "target": 1.72, "change": 1.8}, "qed": {"source": 0.29, "target": 0.51, "change": 0.22}, "drd2": {"source": 0.02, "target": 0.38, "change": 0.36}, "bbbp": {"source": 0.36, "target": 0.69... | bbbp+plogp+qed | COc1cc(C(=O)NCC(O)CO)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1 | COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1 | {
"plogp": {
"source": -0.08,
"target": 1.72,
"change": 1.8
},
"qed": {
"source": 0.29,
"target": 0.51,
"change": 0.22
},
"drd2": {
"source": 0.02,
"target": 0.38,
"change": 0.36
},
"bbbp": {
"source": 0.36,
"target": 0.69,
"change": 0.33
},
"mutagenicit... | 2 | train | seen | COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1 | bbbp+plogp+qed |
mumoinstruct:train:6a85a346460463b8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cccc(OCC(O)CN2CCN(CCO)CC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> COc1cccc(OCC(O)CN2CCN(c3ccc(F)cc3)CC2)c1 </SMILES> | {"source_smiles": "COc1cccc(OCC(O)CN2CCN(CCO)CC2)c1", "properties": {"plogp": {"source": -0.74, "target": 0.97, "change": 1.71}, "qed": {"source": 0.71, "target": 0.82, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.39, "change": 0.39}, "bbbp": {"source": 0.59, "target": 0.88, "change": 0.29}, "mutagenicity": {"s... | bbbp+plogp+qed | COc1cccc(OCC(O)CN2CCN(CCO)CC2)c1 | COc1cccc(OCC(O)CN2CCN(c3ccc(F)cc3)CC2)c1 | {
"plogp": {
"source": -0.74,
"target": 0.97,
"change": 1.71
},
"qed": {
"source": 0.71,
"target": 0.82,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0.39,
"change": 0.39
},
"bbbp": {
"source": 0.59,
"target": 0.88,
"change": 0.29
},
"mutagenicity"... | 2 | train | seen | COc1cccc(OCC(O)CN2CCN(c3ccc(F)cc3)CC2)c1 | bbbp+plogp+qed |
mumoinstruct:train:3a794400c6f91997 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1cc2c(n1)Nc1ccc(F)cc1N=C2N1CC[N+](C)([O-])CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> Cn1cc2c(n1)Nc1ccc(F)cc1N=C2N1CCN(Cc2ccccc2)CC1 </SMILES> | {"source_smiles": "Cn1cc2c(n1)Nc1ccc(F)cc1N=C2N1CC[N+](C)([O-])CC1", "properties": {"plogp": {"source": -4.19, "target": -2.12, "change": 2.07}, "qed": {"source": 0.59, "target": 0.73, "change": 0.14}, "drd2": {"source": 0.04, "target": 0.85, "change": 0.81}, "bbbp": {"source": 0.68, "target": 0.98, "change": 0.3}, "mu... | bbbp+plogp+qed | Cn1cc2c(n1)Nc1ccc(F)cc1N=C2N1CC[N+](C)([O-])CC1 | Cn1cc2c(n1)Nc1ccc(F)cc1N=C2N1CCN(Cc2ccccc2)CC1 | {
"plogp": {
"source": -4.19,
"target": -2.12,
"change": 2.07
},
"qed": {
"source": 0.59,
"target": 0.73,
"change": 0.14
},
"drd2": {
"source": 0.04,
"target": 0.85,
"change": 0.81
},
"bbbp": {
"source": 0.68,
"target": 0.98,
"change": 0.3
},
"mutagenici... | 5 | train | seen | Cn1cc2c(n1)Nc1ccc(F)cc1N=C2N1CCN(Cc2ccccc2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:f31394008bd831d9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#Cc1ccc(-c2ccc(CC(C#N)NC(=O)C3NC4CC(O)C3C4)cc2)cc1F </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> N#Cc1ccc(-c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)cc2)cc1F </SMILES> | {"source_smiles": "N#Cc1ccc(-c2ccc(CC(C#N)NC(=O)C3NC4CC(O)C3C4)cc2)cc1F", "properties": {"plogp": {"source": -2.25, "target": -1.19, "change": 1.06}, "qed": {"source": 0.71, "target": 0.82, "change": 0.11}, "drd2": {"source": 0.03, "target": 0.06, "change": 0.03}, "bbbp": {"source": 0.65, "target": 0.89, "change": 0.24... | bbbp+plogp+qed | N#Cc1ccc(-c2ccc(CC(C#N)NC(=O)C3NC4CC(O)C3C4)cc2)cc1F | N#Cc1ccc(-c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)cc2)cc1F | {
"plogp": {
"source": -2.25,
"target": -1.19,
"change": 1.06
},
"qed": {
"source": 0.71,
"target": 0.82,
"change": 0.11
},
"drd2": {
"source": 0.03,
"target": 0.06,
"change": 0.03
},
"bbbp": {
"source": 0.65,
"target": 0.89,
"change": 0.24
},
"mutagenic... | 0 | train | seen | N#Cc1ccc(-c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)cc2)cc1F | bbbp+plogp+qed |
mumoinstruct:train:bb5247c49610f441 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNN=C1CCC(C)n2c1ncc(C(=O)O)c2=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should onl... | <SMILES> CC1CCC(=NNc2ccccc2)c2ncc(C(=O)O)c(=O)n21 </SMILES> | {"source_smiles": "CNN=C1CCC(C)n2c1ncc(C(=O)O)c2=O", "properties": {"plogp": {"source": -1.97, "target": -0.06, "change": 1.91}, "qed": {"source": 0.73, "target": 0.85, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.33, "target": 0.55, "change": 0.22}, "mutagenicity": {"sou... | bbbp+plogp+qed | CNN=C1CCC(C)n2c1ncc(C(=O)O)c2=O | CC1CCC(=NNc2ccccc2)c2ncc(C(=O)O)c(=O)n21 | {
"plogp": {
"source": -1.97,
"target": -0.06,
"change": 1.91
},
"qed": {
"source": 0.73,
"target": 0.85,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.33,
"target": 0.55,
"change": 0.22
},
"mutagenicity": {
... | 0 | train | seen | CC1CCC(=NNc2ccccc2)c2ncc(C(=O)O)c(=O)n21 | bbbp+plogp+qed |
mumoinstruct:train:742221873ff17f14 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCCCC1(C)C2SCC(=O)N2CC[NH+]1CC(=O)NN </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> CCCCC1(C)C2SCC(=O)N2CC[NH+]1CC(=O)N1CCC(C)CC1 </SMILES> | {"source_smiles": "CCCCC1(C)C2SCC(=O)N2CC[NH+]1CC(=O)NN", "properties": {"plogp": {"source": -4.86, "target": -2.78, "change": 2.08}, "qed": {"source": 0.34, "target": 0.79, "change": 0.45}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.47, "target": 0.78, "change": 0.31}, "mutagenicity": ... | bbbp+plogp+qed | CCCCC1(C)C2SCC(=O)N2CC[NH+]1CC(=O)NN | CCCCC1(C)C2SCC(=O)N2CC[NH+]1CC(=O)N1CCC(C)CC1 | {
"plogp": {
"source": -4.86,
"target": -2.78,
"change": 2.08
},
"qed": {
"source": 0.34,
"target": 0.79,
"change": 0.45
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.47,
"target": 0.78,
"change": 0.31
},
"mutagenicity": {
... | 0 | train | seen | CCCCC1(C)C2SCC(=O)N2CC[NH+]1CC(=O)N1CCC(C)CC1 | bbbp+plogp+qed |
mumoinstruct:train:481b05974159f080 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CCN(C(=O)NCC(c2ccco2)[NH+]2CCCC2)CC1O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> O=C(NCC(c1ccco1)[NH+]1CCCC1)N1CCCC2CCCC21 </SMILES> | {"source_smiles": "CC1CCN(C(=O)NCC(c2ccco2)[NH+]2CCCC2)CC1O", "properties": {"plogp": {"source": -3.27, "target": -1.98, "change": 1.29}, "qed": {"source": 0.75, "target": 0.89, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.32, "target": 0.92, "change": 0.6}, "mutagenici... | bbbp+plogp+qed | CC1CCN(C(=O)NCC(c2ccco2)[NH+]2CCCC2)CC1O | O=C(NCC(c1ccco1)[NH+]1CCCC1)N1CCCC2CCCC21 | {
"plogp": {
"source": -3.27,
"target": -1.98,
"change": 1.29
},
"qed": {
"source": 0.75,
"target": 0.89,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.32,
"target": 0.92,
"change": 0.6
},
"mutagenicity"... | 4 | train | seen | O=C(NCC(c1ccco1)[NH+]1CCCC1)N1CCCC2CCCC21 | bbbp+plogp+qed |
mumoinstruct:train:26c1d299beb01d12 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(CC(=O)Nc2ccc(N3CC[NH+](C)CC3)cc2C(=O)[O-])cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> COc1ccc(CC(=O)Nc2ccc(C)cc2C(=O)[O-])cc1 </SMILES> | {"source_smiles": "COc1ccc(CC(=O)Nc2ccc(N3CC[NH+](C)CC3)cc2C(=O)[O-])cc1", "properties": {"plogp": {"source": -2.08, "target": 0.69, "change": 2.77}, "qed": {"source": 0.71, "target": 0.91, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.04, "target": 0.57, "change": 0.53}, "... | bbbp+plogp+qed | COc1ccc(CC(=O)Nc2ccc(N3CC[NH+](C)CC3)cc2C(=O)[O-])cc1 | COc1ccc(CC(=O)Nc2ccc(C)cc2C(=O)[O-])cc1 | {
"plogp": {
"source": -2.08,
"target": 0.69,
"change": 2.77
},
"qed": {
"source": 0.71,
"target": 0.91,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.04,
"target": 0.57,
"change": 0.53
},
"mutagenicity": {
... | 2 | train | seen | COc1ccc(CC(=O)Nc2ccc(C)cc2C(=O)[O-])cc1 | bbbp+plogp+qed |
mumoinstruct:train:b2aba2734bd50d5f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(NC(=O)CSc2n[nH]c(=O)[nH]c2=O)cc1S(=O)(=O)N1CCCCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> Cc1ccc(NC(=O)CCl)cc1S(=O)(=O)N1CCCCC1 </SMILES> | {"source_smiles": "Cc1ccc(NC(=O)CSc2n[nH]c(=O)[nH]c2=O)cc1S(=O)(=O)N1CCCCC1", "properties": {"plogp": {"source": -0.37, "target": 1.39, "change": 1.76}, "qed": {"source": 0.56, "target": 0.86, "change": 0.3}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.65, "target": 0.97, "change": 0.32}... | bbbp+plogp+qed | Cc1ccc(NC(=O)CSc2n[nH]c(=O)[nH]c2=O)cc1S(=O)(=O)N1CCCCC1 | Cc1ccc(NC(=O)CCl)cc1S(=O)(=O)N1CCCCC1 | {
"plogp": {
"source": -0.37,
"target": 1.39,
"change": 1.76
},
"qed": {
"source": 0.56,
"target": 0.86,
"change": 0.3
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.65,
"target": 0.97,
"change": 0.32
},
"mutagenicity": {
... | 2 | train | seen | Cc1ccc(NC(=O)CCl)cc1S(=O)(=O)N1CCCCC1 | bbbp+plogp+qed |
mumoinstruct:train:33c2baba663cf828 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(OC)c(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> COc1ccc(C(=O)Nc2cc(OC)ccc2OC)cc1 </SMILES> | {"source_smiles": "COc1ccc(OC)c(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1", "properties": {"plogp": {"source": 1.22, "target": 2.43, "change": 1.21}, "qed": {"source": 0.79, "target": 0.92, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.61, "target": 0.82, "change": 0.21}, "muta... | bbbp+plogp+qed | COc1ccc(OC)c(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1 | COc1ccc(C(=O)Nc2cc(OC)ccc2OC)cc1 | {
"plogp": {
"source": 1.22,
"target": 2.43,
"change": 1.21
},
"qed": {
"source": 0.79,
"target": 0.92,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.61,
"target": 0.82,
"change": 0.21
},
"mutagenicity": {
... | 5 | train | seen | COc1ccc(C(=O)Nc2cc(OC)ccc2OC)cc1 | bbbp+plogp+qed |
mumoinstruct:train:60c4a68fa70f6b8f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2c(Nc3cnc(NC(=O)c4ccncc4)nc3)ncnc2cc1OCCCN1CCOCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 </SMILES> | {"source_smiles": "COc1cc2c(Nc3cnc(NC(=O)c4ccncc4)nc3)ncnc2cc1OCCCN1CCOCC1", "properties": {"plogp": {"source": 0.95, "target": 2.3, "change": 1.35}, "qed": {"source": 0.3, "target": 0.52, "change": 0.22}, "drd2": {"source": 0.04, "target": 0.36, "change": 0.32}, "bbbp": {"source": 0.43, "target": 0.89, "change": 0.46}... | bbbp+plogp+qed | COc1cc2c(Nc3cnc(NC(=O)c4ccncc4)nc3)ncnc2cc1OCCCN1CCOCC1 | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 | {
"plogp": {
"source": 0.95,
"target": 2.3,
"change": 1.35
},
"qed": {
"source": 0.3,
"target": 0.52,
"change": 0.22
},
"drd2": {
"source": 0.04,
"target": 0.36,
"change": 0.32
},
"bbbp": {
"source": 0.43,
"target": 0.89,
"change": 0.46
},
"mutagenicity"... | 4 | train | seen | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 | bbbp+plogp+qed |
mumoinstruct:train:a3482364c6d176f1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)CC(O)COc1ccccc1O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain ... | <SMILES> CN(C)CC(O)COc1cccc2ccccc12 </SMILES> | {"source_smiles": "CN(C)CC(O)COc1ccccc1O", "properties": {"plogp": {"source": -0.33, "target": 0.86, "change": 1.19}, "qed": {"source": 0.75, "target": 0.88, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.67, "target": 0.94, "change": 0.27}, "mutagenicity": {"source": 0.03,... | bbbp+plogp+qed | CN(C)CC(O)COc1ccccc1O | CN(C)CC(O)COc1cccc2ccccc12 | {
"plogp": {
"source": -0.33,
"target": 0.86,
"change": 1.19
},
"qed": {
"source": 0.75,
"target": 0.88,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.67,
"target": 0.94,
"change": 0.27
},
"mutagenicity": {
... | 5 | train | seen | CN(C)CC(O)COc1cccc2ccccc12 | bbbp+plogp+qed |
mumoinstruct:train:5d8abd2316a46c68 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Nc1cccc(S(=O)(=O)c2ccc(N)c(N)c2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> Nc1cccc(S(=O)(=O)c2ccccc2)c1 </SMILES> | {"source_smiles": "Nc1cccc(S(=O)(=O)c2ccc(N)c(N)c2)c1", "properties": {"plogp": {"source": 0.4, "target": 1.57, "change": 1.17}, "qed": {"source": 0.71, "target": 0.81, "change": 0.1}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.44, "target": 0.82, "change": 0.38}, "mutagenicity": {"s... | bbbp+plogp+qed | Nc1cccc(S(=O)(=O)c2ccc(N)c(N)c2)c1 | Nc1cccc(S(=O)(=O)c2ccccc2)c1 | {
"plogp": {
"source": 0.4,
"target": 1.57,
"change": 1.17
},
"qed": {
"source": 0.71,
"target": 0.81,
"change": 0.1
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.44,
"target": 0.82,
"change": 0.38
},
"mutagenicity": ... | 1 | train | seen | Nc1cccc(S(=O)(=O)c2ccccc2)c1 | bbbp+plogp+qed |
mumoinstruct:train:64fd00cf8b20c422 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCc1ccccn1)C(=O)NCC(c1ccco1)N1CCOCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> O=C(NCC(c1ccco1)N1CCOCC1)c1ccccc1 </SMILES> | {"source_smiles": "O=C(NCc1ccccn1)C(=O)NCC(c1ccco1)N1CCOCC1", "properties": {"plogp": {"source": -0.91, "target": 0.67, "change": 1.58}, "qed": {"source": 0.73, "target": 0.92, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.6, "target": 0.95, "change": 0.35}, "mutagenicity"... | bbbp+plogp+qed | O=C(NCc1ccccn1)C(=O)NCC(c1ccco1)N1CCOCC1 | O=C(NCC(c1ccco1)N1CCOCC1)c1ccccc1 | {
"plogp": {
"source": -0.91,
"target": 0.67,
"change": 1.58
},
"qed": {
"source": 0.73,
"target": 0.92,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.6,
"target": 0.95,
"change": 0.35
},
"mutagenicity": {
... | 2 | train | seen | O=C(NCC(c1ccco1)N1CCOCC1)c1ccccc1 | bbbp+plogp+qed |
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