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:b15411feb80daa1a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(CN2CCN(C(=O)NCc3cccc(C[NH+](C)C)c3)CC2)on1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> Cc1cc(CN2CCN(C(=O)NCc3c(C)noc3C)CC2)on1 </SMILES> | {"source_smiles": "Cc1cc(CN2CCN(C(=O)NCc3cccc(C[NH+](C)C)c3)CC2)on1", "properties": {"plogp": {"source": -1.01, "target": 0.32, "change": 1.33}, "qed": {"source": 0.78, "target": 0.91, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.44, "target": 0.96, "change": 0.52}, "mu... | bbbp+plogp+qed | Cc1cc(CN2CCN(C(=O)NCc3cccc(C[NH+](C)C)c3)CC2)on1 | Cc1cc(CN2CCN(C(=O)NCc3c(C)noc3C)CC2)on1 | {
"plogp": {
"source": -1.01,
"target": 0.32,
"change": 1.33
},
"qed": {
"source": 0.78,
"target": 0.91,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.44,
"target": 0.96,
"change": 0.52
},
"mutagenicity"... | 2 | train | seen | Cc1cc(CN2CCN(C(=O)NCc3c(C)noc3C)CC2)on1 | bbbp+plogp+qed |
mumoinstruct:train:7d5be6d447df43f4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNS(=O)(=O)c1cccc(C(C)NC(=O)N2CCCC([NH+]3CCCC3)C2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> Cc1ccc(C(C)NC(=O)N2CCCC([NH+]3CCCC3)C2)cc1F </SMILES> | {"source_smiles": "CNS(=O)(=O)c1cccc(C(C)NC(=O)N2CCCC([NH+]3CCCC3)C2)c1", "properties": {"plogp": {"source": -2.53, "target": -1.47, "change": 1.06}, "qed": {"source": 0.68, "target": 0.87, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.04, "change": 0.04}, "bbbp": {"source": 0.2, "target": 0.6, "change": 0.4}, "... | bbbp+plogp+qed | CNS(=O)(=O)c1cccc(C(C)NC(=O)N2CCCC([NH+]3CCCC3)C2)c1 | Cc1ccc(C(C)NC(=O)N2CCCC([NH+]3CCCC3)C2)cc1F | {
"plogp": {
"source": -2.53,
"target": -1.47,
"change": 1.06
},
"qed": {
"source": 0.68,
"target": 0.87,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0.04,
"change": 0.04
},
"bbbp": {
"source": 0.2,
"target": 0.6,
"change": 0.4
},
"mutagenicity": ... | 4 | train | seen | Cc1ccc(C(C)NC(=O)N2CCCC([NH+]3CCCC3)C2)cc1F | bbbp+plogp+qed |
mumoinstruct:train:8b45dd56d3f5490d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1nn(C)c(C)c1C(=O)NCC[NH3+] </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only c... | <SMILES> Cc1nn(C)c(C)c1C(=O)NCCNC(=O)c1ccc(F)cc1 </SMILES> | {"source_smiles": "Cc1nn(C)c(C)c1C(=O)NCC[NH3+]", "properties": {"plogp": {"source": -2.22, "target": 0.7, "change": 2.92}, "qed": {"source": 0.65, "target": 0.82, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.72, "target": 0.96, "change": 0.24}, "mutagenicity": {"source":... | bbbp+plogp+qed | Cc1nn(C)c(C)c1C(=O)NCC[NH3+] | Cc1nn(C)c(C)c1C(=O)NCCNC(=O)c1ccc(F)cc1 | {
"plogp": {
"source": -2.22,
"target": 0.7,
"change": 2.92
},
"qed": {
"source": 0.65,
"target": 0.82,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.72,
"target": 0.96,
"change": 0.24
},
"mutagenicity": {
... | 0 | train | seen | Cc1nn(C)c(C)c1C(=O)NCCNC(=O)c1ccc(F)cc1 | bbbp+plogp+qed |
mumoinstruct:train:33ad2da4e075ebdf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1n[nH]c(C(=O)N(C)CC(=O)[O-])n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> CCCNC(=O)CN(C)C(=O)c1nc(C)n[nH]1 </SMILES> | {"source_smiles": "Cc1n[nH]c(C(=O)N(C)CC(=O)[O-])n1", "properties": {"plogp": {"source": -3.68, "target": -1.35, "change": 2.33}, "qed": {"source": 0.6, "target": 0.74, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.59, "target": 0.83, "change": 0.24}, "mutagenicity": {"sou... | bbbp+plogp+qed | Cc1n[nH]c(C(=O)N(C)CC(=O)[O-])n1 | CCCNC(=O)CN(C)C(=O)c1nc(C)n[nH]1 | {
"plogp": {
"source": -3.68,
"target": -1.35,
"change": 2.33
},
"qed": {
"source": 0.6,
"target": 0.74,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.59,
"target": 0.83,
"change": 0.24
},
"mutagenicity": {
... | 1 | train | seen | CCCNC(=O)CN(C)C(=O)c1nc(C)n[nH]1 | bbbp+plogp+qed |
mumoinstruct:train:0d2ac4003e3a2b55 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C([O-])CC1CN(C(=O)C[NH2+]CC2CC2)CCO1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> CCC1CN(C(=O)C[NH2+]CC2CC2)CCO1 </SMILES> | {"source_smiles": "O=C([O-])CC1CN(C(=O)C[NH2+]CC2CC2)CCO1", "properties": {"plogp": {"source": -5.09, "target": -2.98, "change": 2.11}, "qed": {"source": 0.56, "target": 0.69, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.6, "target": 0.96, "change": 0.36}, "mutagenicity":... | bbbp+plogp+qed | O=C([O-])CC1CN(C(=O)C[NH2+]CC2CC2)CCO1 | CCC1CN(C(=O)C[NH2+]CC2CC2)CCO1 | {
"plogp": {
"source": -5.09,
"target": -2.98,
"change": 2.11
},
"qed": {
"source": 0.56,
"target": 0.69,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.6,
"target": 0.96,
"change": 0.36
},
"mutagenicity": {
... | 0 | train | seen | CCC1CN(C(=O)C[NH2+]CC2CC2)CCO1 | bbbp+plogp+qed |
mumoinstruct:train:2554ac182b805e19 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1nnsc1C(=O)Nc1cc(C[NH+](C)C)n[nH]1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> Cc1nnsc1C(=O)Nc1cc(C(C)(C)C)n[nH]1 </SMILES> | {"source_smiles": "Cc1nnsc1C(=O)Nc1cc(C[NH+](C)C)n[nH]1", "properties": {"plogp": {"source": -3.08, "target": 0.01, "change": 3.09}, "qed": {"source": 0.69, "target": 0.87, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.35, "target": 0.87, "change": 0.52}, "mutagenicity": {... | bbbp+plogp+qed | Cc1nnsc1C(=O)Nc1cc(C[NH+](C)C)n[nH]1 | Cc1nnsc1C(=O)Nc1cc(C(C)(C)C)n[nH]1 | {
"plogp": {
"source": -3.08,
"target": 0.01,
"change": 3.09
},
"qed": {
"source": 0.69,
"target": 0.87,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.35,
"target": 0.87,
"change": 0.52
},
"mutagenicity": {
... | 0 | train | seen | Cc1nnsc1C(=O)Nc1cc(C(C)(C)C)n[nH]1 | bbbp+plogp+qed |
mumoinstruct:train:27ab6f99890d389e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(CCOC4OC(CO)C(O)C(O)C4O)CC3)c(F)cc2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and in... | <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(CC4CO4)CC3)c(F)cc2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cn(C2CC2)c2cc(N3CCN(CCOC4OC(CO)C(O)C(O)C4O)CC3)c(F)cc2c1=O", "properties": {"plogp": {"source": -3.29, "target": -0.27, "change": 3.02}, "qed": {"source": 0.28, "target": 0.79, "change": 0.51}, "drd2": {"source": 0.06, "target": 0.27, "change": 0.21}, "bbbp": {"source": 0.22, "target": 0.52, ... | bbbp+plogp+qed | O=C(O)c1cn(C2CC2)c2cc(N3CCN(CCOC4OC(CO)C(O)C(O)C4O)CC3)c(F)cc2c1=O | O=C(O)c1cn(C2CC2)c2cc(N3CCN(CC4CO4)CC3)c(F)cc2c1=O | {
"plogp": {
"source": -3.29,
"target": -0.27,
"change": 3.02
},
"qed": {
"source": 0.28,
"target": 0.79,
"change": 0.51
},
"drd2": {
"source": 0.06,
"target": 0.27,
"change": 0.21
},
"bbbp": {
"source": 0.22,
"target": 0.52,
"change": 0.3
},
"mutagenici... | 0 | train | seen | O=C(O)c1cn(C2CC2)c2cc(N3CCN(CC4CO4)CC3)c(F)cc2c1=O | bbbp+plogp+qed |
mumoinstruct:train:267a9c352bdff2b9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)N1CCCC(C(=O)NCc2ccccc2C[NH+]2CCCC2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CS(=O)(=O)N1CCCC(C(=O)NCc2csc3ccccc23)C1 </SMILES> | {"source_smiles": "CS(=O)(=O)N1CCCC(C(=O)NCc2ccccc2C[NH+]2CCCC2)C1", "properties": {"plogp": {"source": -2.27, "target": 0.47, "change": 2.74}, "qed": {"source": 0.74, "target": 0.92, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.43, "target": 0.98, "change": 0.55}, "mutag... | bbbp+plogp+qed | CS(=O)(=O)N1CCCC(C(=O)NCc2ccccc2C[NH+]2CCCC2)C1 | CS(=O)(=O)N1CCCC(C(=O)NCc2csc3ccccc23)C1 | {
"plogp": {
"source": -2.27,
"target": 0.47,
"change": 2.74
},
"qed": {
"source": 0.74,
"target": 0.92,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.43,
"target": 0.98,
"change": 0.55
},
"mutagenicity": {
... | 0 | train | seen | CS(=O)(=O)N1CCCC(C(=O)NCc2csc3ccccc23)C1 | bbbp+plogp+qed |
mumoinstruct:train:770edfd8a92ca3ab | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)C(CN1CCN(c2cccc(O)c2)C(C)C1)NC(=O)C1Cc2ccc(O)cc2CN1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> CC(C)C(CN1CCC(c2ccccc2)CC1)NC(=O)C1Cc2ccc(O)cc2CN1 </SMILES> | {"source_smiles": "CC(C)C(CN1CCN(c2cccc(O)c2)C(C)C1)NC(=O)C1Cc2ccc(O)cc2CN1", "properties": {"plogp": {"source": -0.63, "target": 0.6, "change": 1.23}, "qed": {"source": 0.54, "target": 0.67, "change": 0.13}, "drd2": {"source": 0.47, "target": 0.7, "change": 0.23}, "bbbp": {"source": 0.57, "target": 0.82, "change": 0.2... | bbbp+plogp+qed | CC(C)C(CN1CCN(c2cccc(O)c2)C(C)C1)NC(=O)C1Cc2ccc(O)cc2CN1 | CC(C)C(CN1CCC(c2ccccc2)CC1)NC(=O)C1Cc2ccc(O)cc2CN1 | {
"plogp": {
"source": -0.63,
"target": 0.6,
"change": 1.23
},
"qed": {
"source": 0.54,
"target": 0.67,
"change": 0.13
},
"drd2": {
"source": 0.47,
"target": 0.7,
"change": 0.23
},
"bbbp": {
"source": 0.57,
"target": 0.82,
"change": 0.25
},
"mutagenicity... | 0 | train | seen | CC(C)C(CN1CCC(c2ccccc2)CC1)NC(=O)C1Cc2ccc(O)cc2CN1 | bbbp+plogp+qed |
mumoinstruct:train:a578e30df26b3740 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCS(=O)(=O)CC1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> Cn1c(C2CCOC2)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O </SMILES> | {"source_smiles": "CN1CCS(=O)(=O)CC1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C", "properties": {"plogp": {"source": -1.79, "target": -0.62, "change": 1.17}, "qed": {"source": 0.71, "target": 0.86, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.7, "target": 0.9, "change": 0.2}, "m... | bbbp+plogp+qed | CN1CCS(=O)(=O)CC1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C | Cn1c(C2CCOC2)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O | {
"plogp": {
"source": -1.79,
"target": -0.62,
"change": 1.17
},
"qed": {
"source": 0.71,
"target": 0.86,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.7,
"target": 0.9,
"change": 0.2
},
"mutagenicity": {
... | 1 | train | seen | Cn1c(C2CCOC2)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O | bbbp+plogp+qed |
mumoinstruct:train:0d7dccd46146b6d4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNC(=O)Cn1cc(NC(=O)C2CCC(C[NH3+])O2)cn1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> CNC(=O)Cn1cc(NC(=O)C2CCC(Cc3cccc(Br)c3)O2)cn1 </SMILES> | {"source_smiles": "CNC(=O)Cn1cc(NC(=O)C2CCC(C[NH3+])O2)cn1", "properties": {"plogp": {"source": -3.66, "target": -0.35, "change": 3.31}, "qed": {"source": 0.6, "target": 0.75, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.62, "target": 0.91, "change": 0.29}, "mutagenicity"... | bbbp+plogp+qed | CNC(=O)Cn1cc(NC(=O)C2CCC(C[NH3+])O2)cn1 | CNC(=O)Cn1cc(NC(=O)C2CCC(Cc3cccc(Br)c3)O2)cn1 | {
"plogp": {
"source": -3.66,
"target": -0.35,
"change": 3.31
},
"qed": {
"source": 0.6,
"target": 0.75,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.62,
"target": 0.91,
"change": 0.29
},
"mutagenicity": {
... | 4 | train | seen | CNC(=O)Cn1cc(NC(=O)C2CCC(Cc3cccc(Br)c3)O2)cn1 | bbbp+plogp+qed |
mumoinstruct:train:a2fac0e914a1c108 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCc1ccco1)c1cccc(O)c1O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only con... | <SMILES> O=C(NCc1ccco1)c1ccccc1Br </SMILES> | {"source_smiles": "O=C(NCc1ccco1)c1cccc(O)c1O", "properties": {"plogp": {"source": 0.9, "target": 2.1, "change": 1.2}, "qed": {"source": 0.7, "target": 0.94, "change": 0.24}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.51, "target": 0.94, "change": 0.43}, "mutagenicity": {"source": 0.33,... | bbbp+plogp+qed | O=C(NCc1ccco1)c1cccc(O)c1O | O=C(NCc1ccco1)c1ccccc1Br | {
"plogp": {
"source": 0.9,
"target": 2.1,
"change": 1.2
},
"qed": {
"source": 0.7,
"target": 0.94,
"change": 0.24
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.51,
"target": 0.94,
"change": 0.43
},
"mutagenicity": {
"so... | 1 | train | seen | O=C(NCc1ccco1)c1ccccc1Br | bbbp+plogp+qed |
mumoinstruct:train:f34bc3641ff12e5e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(C(C)C)c(OCC(O)CN2CCN(CCO)CC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> Cc1ccc(C(C)C)c(OCC(O)CN2CCc3ccccc3C2)c1 </SMILES> | {"source_smiles": "Cc1ccc(C(C)C)c(OCC(O)CN2CCN(CCO)CC2)c1", "properties": {"plogp": {"source": 0.02, "target": 1.76, "change": 1.74}, "qed": {"source": 0.75, "target": 0.87, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.2, "change": 0.2}, "bbbp": {"source": 0.68, "target": 0.89, "change": 0.21}, "mutagenicity": ... | bbbp+plogp+qed | Cc1ccc(C(C)C)c(OCC(O)CN2CCN(CCO)CC2)c1 | Cc1ccc(C(C)C)c(OCC(O)CN2CCc3ccccc3C2)c1 | {
"plogp": {
"source": 0.02,
"target": 1.76,
"change": 1.74
},
"qed": {
"source": 0.75,
"target": 0.87,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0.2,
"change": 0.2
},
"bbbp": {
"source": 0.68,
"target": 0.89,
"change": 0.21
},
"mutagenicity": {... | 2 | train | seen | Cc1ccc(C(C)C)c(OCC(O)CN2CCc3ccccc3C2)c1 | bbbp+plogp+qed |
mumoinstruct:train:d4dd59b8a9d3b7a4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(O)Cc1cn(-c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)nn1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> CN1CCC(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)CC1 </SMILES> | {"source_smiles": "CC(O)Cc1cn(-c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)nn1", "properties": {"plogp": {"source": -3.25, "target": -1.89, "change": 1.36}, "qed": {"source": 0.63, "target": 0.82, "change": 0.19}, "drd2": {"source": 0.02, "target": 0.68, "change": 0.66}, "bbbp": {"source": 0.77, "target": 0.98, "change": 0.2... | bbbp+plogp+qed | CC(O)Cc1cn(-c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)nn1 | CN1CCC(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)CC1 | {
"plogp": {
"source": -3.25,
"target": -1.89,
"change": 1.36
},
"qed": {
"source": 0.63,
"target": 0.82,
"change": 0.19
},
"drd2": {
"source": 0.02,
"target": 0.68,
"change": 0.66
},
"bbbp": {
"source": 0.77,
"target": 0.98,
"change": 0.21
},
"mutagenic... | 1 | train | seen | CN1CCC(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:59f84773295dcbc4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(NS(=O)(=O)c2ccc(NO)cc2)no1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> Cc1cc(NS(=O)(=O)c2ccc(C(C)C)cc2)no1 </SMILES> | {"source_smiles": "Cc1cc(NS(=O)(=O)c2ccc(NO)cc2)no1", "properties": {"plogp": {"source": 0.52, "target": 1.75, "change": 1.23}, "qed": {"source": 0.73, "target": 0.93, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.48, "target": 0.74, "change": 0.26}, "mutagenicity": {"sourc... | bbbp+plogp+qed | Cc1cc(NS(=O)(=O)c2ccc(NO)cc2)no1 | Cc1cc(NS(=O)(=O)c2ccc(C(C)C)cc2)no1 | {
"plogp": {
"source": 0.52,
"target": 1.75,
"change": 1.23
},
"qed": {
"source": 0.73,
"target": 0.93,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.48,
"target": 0.74,
"change": 0.26
},
"mutagenicity": {
... | 0 | train | seen | Cc1cc(NS(=O)(=O)c2ccc(C(C)C)cc2)no1 | bbbp+plogp+qed |
mumoinstruct:train:382ee80905376d23 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(Cc1ccccc1)C(=O)CCC(=O)O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only con... | <SMILES> NC(Cc1ccccc1)C(=O)Cc1ccccc1 </SMILES> | {"source_smiles": "NC(Cc1ccccc1)C(=O)CCC(=O)O", "properties": {"plogp": {"source": 0.09, "target": 1.3, "change": 1.21}, "qed": {"source": 0.75, "target": 0.87, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.64, "target": 0.93, "change": 0.29}, "mutagenicity": {"source": ... | bbbp+plogp+qed | NC(Cc1ccccc1)C(=O)CCC(=O)O | NC(Cc1ccccc1)C(=O)Cc1ccccc1 | {
"plogp": {
"source": 0.09,
"target": 1.3,
"change": 1.21
},
"qed": {
"source": 0.75,
"target": 0.87,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.64,
"target": 0.93,
"change": 0.29
},
"mutagenicity": ... | 5 | train | seen | NC(Cc1ccccc1)C(=O)Cc1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:c6306da211b7e0aa | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)C1CCC(NC(=O)N2CC[NH+](C3CC3)CC2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> C=CC1CCN(C(=O)NC2CCC([NH+](C)C)C2)CC1 </SMILES> | {"source_smiles": "C[NH+](C)C1CCC(NC(=O)N2CC[NH+](C3CC3)CC2)C1", "properties": {"plogp": {"source": -5.81, "target": -2.66, "change": 3.15}, "qed": {"source": 0.56, "target": 0.72, "change": 0.16}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.26, "target": 0.79, "change": 0.53}, "mutag... | bbbp+plogp+qed | C[NH+](C)C1CCC(NC(=O)N2CC[NH+](C3CC3)CC2)C1 | C=CC1CCN(C(=O)NC2CCC([NH+](C)C)C2)CC1 | {
"plogp": {
"source": -5.81,
"target": -2.66,
"change": 3.15
},
"qed": {
"source": 0.56,
"target": 0.72,
"change": 0.16
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.26,
"target": 0.79,
"change": 0.53
},
"mutagenicit... | 5 | train | seen | C=CC1CCN(C(=O)NC2CCC([NH+](C)C)C2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:95b4a90aafb68ab2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(NC(=O)C1CSC2c3ccccc3C(=O)N12)C(=O)NC1CCCCCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> O=C(NC1CC1)C1CSC2c3ccccc3C(=O)N12 </SMILES> | {"source_smiles": "CC(NC(=O)C1CSC2c3ccccc3C(=O)N12)C(=O)NC1CCCCCC1", "properties": {"plogp": {"source": -3.54, "target": -0.5, "change": 3.04}, "qed": {"source": 0.76, "target": 0.89, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.67, "target": 0.95, "change": 0.28}, "mutag... | bbbp+plogp+qed | CC(NC(=O)C1CSC2c3ccccc3C(=O)N12)C(=O)NC1CCCCCC1 | O=C(NC1CC1)C1CSC2c3ccccc3C(=O)N12 | {
"plogp": {
"source": -3.54,
"target": -0.5,
"change": 3.04
},
"qed": {
"source": 0.76,
"target": 0.89,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.67,
"target": 0.95,
"change": 0.28
},
"mutagenicity": {
... | 0 | train | seen | O=C(NC1CC1)C1CSC2c3ccccc3C(=O)N12 | bbbp+plogp+qed |
mumoinstruct:train:d39001a2d367d5c7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCNC(=O)C1CCC(NC(=O)c2ccc3[nH]nc(-c4ccncc4)c3c2)CN1Cc1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase... | <SMILES> O=C(NC1CCCN(Cc2ccccc2)C1)c1ccc2[nH]nc(-c3ccncc3)c2c1 </SMILES> | {"source_smiles": "CCNC(=O)C1CCC(NC(=O)c2ccc3[nH]nc(-c4ccncc4)c3c2)CN1Cc1ccccc1", "properties": {"plogp": {"source": 0.71, "target": 1.71, "change": 1.0}, "qed": {"source": 0.37, "target": 0.52, "change": 0.15}, "drd2": {"source": 0.05, "target": 0.52, "change": 0.47}, "bbbp": {"source": 0.52, "target": 0.85, "change":... | bbbp+plogp+qed | CCNC(=O)C1CCC(NC(=O)c2ccc3[nH]nc(-c4ccncc4)c3c2)CN1Cc1ccccc1 | O=C(NC1CCCN(Cc2ccccc2)C1)c1ccc2[nH]nc(-c3ccncc3)c2c1 | {
"plogp": {
"source": 0.71,
"target": 1.71,
"change": 1
},
"qed": {
"source": 0.37,
"target": 0.52,
"change": 0.15
},
"drd2": {
"source": 0.05,
"target": 0.52,
"change": 0.47
},
"bbbp": {
"source": 0.52,
"target": 0.85,
"change": 0.33
},
"mutagenicity":... | 0 | train | seen | O=C(NC1CCCN(Cc2ccccc2)C1)c1ccc2[nH]nc(-c3ccncc3)c2c1 | bbbp+plogp+qed |
mumoinstruct:train:a9c4cc2e2fdbb90f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(NC(=O)C(=O)NC2CCC([NH+](C)C)C2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> CCCC1CCC(NC(=O)C(=O)Nc2ccc(OC)cc2)CC1 </SMILES> | {"source_smiles": "COc1ccc(NC(=O)C(=O)NC2CCC([NH+](C)C)C2)cc1", "properties": {"plogp": {"source": -2.38, "target": 1.97, "change": 4.35}, "qed": {"source": 0.68, "target": 0.82, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.56, "target": 0.95, "change": 0.39}, "mutagenici... | bbbp+plogp+qed | COc1ccc(NC(=O)C(=O)NC2CCC([NH+](C)C)C2)cc1 | CCCC1CCC(NC(=O)C(=O)Nc2ccc(OC)cc2)CC1 | {
"plogp": {
"source": -2.38,
"target": 1.97,
"change": 4.35
},
"qed": {
"source": 0.68,
"target": 0.82,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.56,
"target": 0.95,
"change": 0.39
},
"mutagenicity": {
... | 4 | train | seen | CCCC1CCC(NC(=O)C(=O)Nc2ccc(OC)cc2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:413f772003456b85 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1cccnc1 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -20.09, "change": 1.51}, "qed": {"source": 0.34, "target": 0.66, "change": 0.32}, "drd2": {"source": 0.06, "target": 0.78, "change": 0.72}, "bbbp": {"source": 0.52, "target": 0.8, "chan... | bbbp+plogp+qed | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1cccnc1 | {
"plogp": {
"source": -21.6,
"target": -20.09,
"change": 1.51
},
"qed": {
"source": 0.34,
"target": 0.66,
"change": 0.32
},
"drd2": {
"source": 0.06,
"target": 0.78,
"change": 0.72
},
"bbbp": {
"source": 0.52,
"target": 0.8,
"change": 0.28
},
"mutagenic... | 5 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1cccnc1 | 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)CSc2nnc(N)s2)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": 1.0, "change": 1.37}, "qed": {"source": 0.56, "target": 0.68, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.65, "target": 0.9, "change": 0.25},... | bbbp+plogp+qed | Cc1ccc(NC(=O)CSc2n[nH]c(=O)[nH]c2=O)cc1S(=O)(=O)N1CCCCC1 | Cc1ccc(NC(=O)CSc2nnc(N)s2)cc1S(=O)(=O)N1CCCCC1 | {
"plogp": {
"source": -0.37,
"target": 1,
"change": 1.37
},
"qed": {
"source": 0.56,
"target": 0.68,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.65,
"target": 0.9,
"change": 0.25
},
"mutagenicity": {
"s... | 2 | train | seen | Cc1ccc(NC(=O)CSc2nnc(N)s2)cc1S(=O)(=O)N1CCCCC1 | bbbp+plogp+qed |
mumoinstruct:train:abd61af2d57dff76 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(CO)C3)cc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(N(C)C)CC3)cc21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(CO)C3)cc21", "properties": {"plogp": {"source": -1.16, "target": 0.83, "change": 1.99}, "qed": {"source": 0.75, "target": 0.91, "change": 0.16}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.12, "target": 0.67, "change": 0.55}, "mutag... | bbbp+plogp+qed | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(CO)C3)cc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(N(C)C)CC3)cc21 | {
"plogp": {
"source": -1.16,
"target": 0.83,
"change": 1.99
},
"qed": {
"source": 0.75,
"target": 0.91,
"change": 0.16
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.12,
"target": 0.67,
"change": 0.55
},
"mutagenicity"... | 2 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(N(C)C)CC3)cc21 | bbbp+plogp+qed |
mumoinstruct:train:d0516bdadc28af80 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(S(=O)(=O)c4ccc(N)cc4)CC3)cc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and incre... | <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(S(=O)(=O)c4ccc(N)cc4)CC3)cc21", "properties": {"plogp": {"source": 0.53, "target": 1.67, "change": 1.14}, "qed": {"source": 0.54, "target": 0.7, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.68, "change": 0.68}, "bbbp": {"source": 0.21, "target": 0.56, "change... | bbbp+plogp+qed | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(S(=O)(=O)c4ccc(N)cc4)CC3)cc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | {
"plogp": {
"source": 0.53,
"target": 1.67,
"change": 1.14
},
"qed": {
"source": 0.54,
"target": 0.7,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0.68,
"change": 0.68
},
"bbbp": {
"source": 0.21,
"target": 0.56,
"change": 0.35
},
"mutagenicity": ... | 0 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | bbbp+plogp+qed |
mumoinstruct:train:e8c73141464165ac | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(CO)C(C)NC(=O)NCc1ccc([N+](=O)[O-])cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> Cc1ccc(CNC(=O)NCc2ccc([N+](=O)[O-])cc2)cc1 </SMILES> | {"source_smiles": "CC(CO)C(C)NC(=O)NCc1ccc([N+](=O)[O-])cc1", "properties": {"plogp": {"source": -0.35, "target": 2.1, "change": 2.45}, "qed": {"source": 0.54, "target": 0.66, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.62, "target": 0.85, "change": 0.23}, "mutagenicity"... | bbbp+plogp+qed | CC(CO)C(C)NC(=O)NCc1ccc([N+](=O)[O-])cc1 | Cc1ccc(CNC(=O)NCc2ccc([N+](=O)[O-])cc2)cc1 | {
"plogp": {
"source": -0.35,
"target": 2.1,
"change": 2.45
},
"qed": {
"source": 0.54,
"target": 0.66,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.62,
"target": 0.85,
"change": 0.23
},
"mutagenicity": {
... | 0 | train | seen | Cc1ccc(CNC(=O)NCc2ccc([N+](=O)[O-])cc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:489e360845047338 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(CC(=O)N4CC(O)C4)CC3)cc12 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QE... | <SMILES> COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(C(C)=O)CC3)cc12 </SMILES> | {"source_smiles": "COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(CC(=O)N4CC(O)C4)CC3)cc12", "properties": {"plogp": {"source": 0.82, "target": 1.99, "change": 1.17}, "qed": {"source": 0.64, "target": 0.76, "change": 0.12}, "drd2": {"source": 0.9, "target": 0.05, "change": -0.85}, "bbbp": {"source": 0.69, "target": 0.96, "change": 0... | bbbp+plogp+qed | COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(CC(=O)N4CC(O)C4)CC3)cc12 | COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(C(C)=O)CC3)cc12 | {
"plogp": {
"source": 0.82,
"target": 1.99,
"change": 1.17
},
"qed": {
"source": 0.64,
"target": 0.76,
"change": 0.12
},
"drd2": {
"source": 0.9,
"target": 0.05,
"change": -0.85
},
"bbbp": {
"source": 0.69,
"target": 0.96,
"change": 0.27
},
"mutagenicit... | 1 | train | seen | COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(C(C)=O)CC3)cc12 | bbbp+plogp+qed |
mumoinstruct:train:50c951a812a138d9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(Cc1c[nH]cn1)C(=O)Cc1cccc(O)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> NC(Cc1c[nH]cn1)C(=O)Cc1ccc(Cl)c(Cl)c1 </SMILES> | {"source_smiles": "NC(Cc1c[nH]cn1)C(=O)Cc1cccc(O)c1", "properties": {"plogp": {"source": -1.02, "target": 0.16, "change": 1.18}, "qed": {"source": 0.73, "target": 0.89, "change": 0.16}, "drd2": {"source": 0.1, "target": 0.01, "change": -0.09}, "bbbp": {"source": 0.38, "target": 0.76, "change": 0.38}, "mutagenicity": {"... | bbbp+plogp+qed | NC(Cc1c[nH]cn1)C(=O)Cc1cccc(O)c1 | NC(Cc1c[nH]cn1)C(=O)Cc1ccc(Cl)c(Cl)c1 | {
"plogp": {
"source": -1.02,
"target": 0.16,
"change": 1.18
},
"qed": {
"source": 0.73,
"target": 0.89,
"change": 0.16
},
"drd2": {
"source": 0.1,
"target": 0.01,
"change": -0.09
},
"bbbp": {
"source": 0.38,
"target": 0.76,
"change": 0.38
},
"mutagenici... | 2 | train | seen | NC(Cc1c[nH]cn1)C(=O)Cc1ccc(Cl)c(Cl)c1 | bbbp+plogp+qed |
mumoinstruct:train:fb84cd04f59c71f7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(N2CCN(C(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> COc1ccc(NC(=O)N2CCN(c3cccc(OC)c3)CC2)cc1 </SMILES> | {"source_smiles": "COc1ccc(N2CCN(C(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)cc1", "properties": {"plogp": {"source": 1.05, "target": 2.17, "change": 1.12}, "qed": {"source": 0.83, "target": 0.93, "change": 0.1}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.65, "target": 0.9, "change": 0.25}, "mutagen... | bbbp+plogp+qed | COc1ccc(N2CCN(C(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)cc1 | COc1ccc(NC(=O)N2CCN(c3cccc(OC)c3)CC2)cc1 | {
"plogp": {
"source": 1.05,
"target": 2.17,
"change": 1.12
},
"qed": {
"source": 0.83,
"target": 0.93,
"change": 0.1
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.65,
"target": 0.9,
"change": 0.25
},
"mutagenicity": {
"... | 5 | train | seen | COc1ccc(NC(=O)N2CCN(c3cccc(OC)c3)CC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:6c3c6b293a3f1258 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> O=C(Cc1cccs1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -19.78, "change": 1.82}, "qed": {"source": 0.34, "target": 0.63, "change": 0.29}, "drd2": {"source": 0.06, "target": 0.73, "change": 0.67}, "bbbp": {"source": 0.52, "target": 0.84, "cha... | bbbp+plogp+qed | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | O=C(Cc1cccs1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -21.6,
"target": -19.78,
"change": 1.82
},
"qed": {
"source": 0.34,
"target": 0.63,
"change": 0.29
},
"drd2": {
"source": 0.06,
"target": 0.73,
"change": 0.67
},
"bbbp": {
"source": 0.52,
"target": 0.84,
"change": 0.32
},
"mutageni... | 0 | train | seen | O=C(Cc1cccs1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | bbbp+plogp+qed |
mumoinstruct:train:9ec80049c620d2ec | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CCCC(C#N)(NC(=O)C2CC(=O)N(CC[NH+](C)C)C2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> CCCN1CC(C(=O)NC2(C#N)CCCC(C)C2)CC1=O </SMILES> | {"source_smiles": "CC1CCCC(C#N)(NC(=O)C2CC(=O)N(CC[NH+](C)C)C2)C1", "properties": {"plogp": {"source": -3.61, "target": -0.93, "change": 2.68}, "qed": {"source": 0.72, "target": 0.86, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.42, "target": 0.97, "change": 0.55}, "mutag... | bbbp+plogp+qed | CC1CCCC(C#N)(NC(=O)C2CC(=O)N(CC[NH+](C)C)C2)C1 | CCCN1CC(C(=O)NC2(C#N)CCCC(C)C2)CC1=O | {
"plogp": {
"source": -3.61,
"target": -0.93,
"change": 2.68
},
"qed": {
"source": 0.72,
"target": 0.86,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.42,
"target": 0.97,
"change": 0.55
},
"mutagenicity": {
... | 0 | train | seen | CCCN1CC(C(=O)NC2(C#N)CCCC(C)C2)CC1=O | bbbp+plogp+qed |
mumoinstruct:train:2a15cec1a49f449f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)C1CCC(NC(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> CC(C)(C)OC(=O)NCC1CCC(C(=O)NC2CCCC2)CC1 </SMILES> | {"source_smiles": "C[NH+](C)C1CCC(NC(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)C1", "properties": {"plogp": {"source": -1.51, "target": 1.9, "change": 3.41}, "qed": {"source": 0.69, "target": 0.83, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.6, "target": 0.97, "change": 0.37}, "m... | bbbp+plogp+qed | C[NH+](C)C1CCC(NC(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)C1 | CC(C)(C)OC(=O)NCC1CCC(C(=O)NC2CCCC2)CC1 | {
"plogp": {
"source": -1.51,
"target": 1.9,
"change": 3.41
},
"qed": {
"source": 0.69,
"target": 0.83,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.6,
"target": 0.97,
"change": 0.37
},
"mutagenicity":... | 1 | train | seen | CC(C)(C)OC(=O)NCC1CCC(C(=O)NC2CCCC2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:99a4aeb3c78b2fe8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Nc1c[nH]nc1-c1ccccn1)N1CCC(CO)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> CC(C)CC1CCCN(C(=O)Nc2c[nH]nc2-c2ccccn2)C1 </SMILES> | {"source_smiles": "O=C(Nc1c[nH]nc1-c1ccccn1)N1CCC(CO)C1", "properties": {"plogp": {"source": -0.76, "target": 0.89, "change": 1.65}, "qed": {"source": 0.79, "target": 0.9, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.74, "target": 0.98, "change": 0.24}, "mutagenicity": {"... | bbbp+plogp+qed | O=C(Nc1c[nH]nc1-c1ccccn1)N1CCC(CO)C1 | CC(C)CC1CCCN(C(=O)Nc2c[nH]nc2-c2ccccn2)C1 | {
"plogp": {
"source": -0.76,
"target": 0.89,
"change": 1.65
},
"qed": {
"source": 0.79,
"target": 0.9,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.74,
"target": 0.98,
"change": 0.24
},
"mutagenicity": {
... | 5 | train | seen | CC(C)CC1CCCN(C(=O)Nc2c[nH]nc2-c2ccccn2)C1 | bbbp+plogp+qed |
mumoinstruct:train:359703d9fe3c146a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(C2=NOC(C(=O)NCO)C2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only... | <SMILES> COc1ccc(C2=NOC(C(=O)Nc3nccs3)C2)cc1 </SMILES> | {"source_smiles": "COc1ccc(C2=NOC(C(=O)NCO)C2)cc1", "properties": {"plogp": {"source": -1.05, "target": 0.45, "change": 1.5}, "qed": {"source": 0.75, "target": 0.94, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.68, "target": 0.9, "change": 0.22}, "mutagenicity": {"source"... | bbbp+plogp+qed | COc1ccc(C2=NOC(C(=O)NCO)C2)cc1 | COc1ccc(C2=NOC(C(=O)Nc3nccs3)C2)cc1 | {
"plogp": {
"source": -1.05,
"target": 0.45,
"change": 1.5
},
"qed": {
"source": 0.75,
"target": 0.94,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.68,
"target": 0.9,
"change": 0.22
},
"mutagenicity": {
... | 4 | train | seen | COc1ccc(C2=NOC(C(=O)Nc3nccs3)C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:fb4ecd83f1524468 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH2+]CCC(C)(O)c1cccc(OCC)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only... | <SMILES> CCCCC(C)(O)c1cccc(OCC)c1 </SMILES> | {"source_smiles": "CC[NH2+]CCC(C)(O)c1cccc(OCC)c1", "properties": {"plogp": {"source": -1.37, "target": 1.63, "change": 3.0}, "qed": {"source": 0.7, "target": 0.8, "change": 0.1}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.38, "target": 0.88, "change": 0.5}, "mutagenicity": {"source": 0... | bbbp+plogp+qed | CC[NH2+]CCC(C)(O)c1cccc(OCC)c1 | CCCCC(C)(O)c1cccc(OCC)c1 | {
"plogp": {
"source": -1.37,
"target": 1.63,
"change": 3
},
"qed": {
"source": 0.7,
"target": 0.8,
"change": 0.1
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.38,
"target": 0.88,
"change": 0.5
},
"mutagenicity": {
"sour... | 4 | train | seen | CCCCC(C)(O)c1cccc(OCC)c1 | bbbp+plogp+qed |
mumoinstruct:train:19e33626bf2f3b1c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+](CC)CCN(C(=O)c1ccc(F)cc1O)C1CCS(=O)(=O)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> CCc1ccc(CN(C(=O)c2ccc(F)cc2O)C2CCS(=O)(=O)C2)s1 </SMILES> | {"source_smiles": "CC[NH+](CC)CCN(C(=O)c1ccc(F)cc1O)C1CCS(=O)(=O)C1", "properties": {"plogp": {"source": -2.51, "target": 0.58, "change": 3.09}, "qed": {"source": 0.71, "target": 0.84, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.49, "target": 0.88, "change": 0.39}, "m... | bbbp+plogp+qed | CC[NH+](CC)CCN(C(=O)c1ccc(F)cc1O)C1CCS(=O)(=O)C1 | CCc1ccc(CN(C(=O)c2ccc(F)cc2O)C2CCS(=O)(=O)C2)s1 | {
"plogp": {
"source": -2.51,
"target": 0.58,
"change": 3.09
},
"qed": {
"source": 0.71,
"target": 0.84,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.49,
"target": 0.88,
"change": 0.39
},
"mutagenicity... | 5 | train | seen | CCc1ccc(CN(C(=O)c2ccc(F)cc2O)C2CCS(=O)(=O)C2)s1 | bbbp+plogp+qed |
mumoinstruct:train:65aa2d77e89909ba | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)CC(=O)Nc1cccc(NC(=O)CCc2ccccc2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> O=C(CCc1ccccc1)Nc1ccccc1 </SMILES> | {"source_smiles": "C[NH+](C)CC(=O)Nc1cccc(NC(=O)CCc2ccccc2)c1", "properties": {"plogp": {"source": 0.07, "target": 2.93, "change": 2.86}, "qed": {"source": 0.72, "target": 0.85, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.65, "target": 0.99, "change": 0.34}, "mutagenicit... | bbbp+plogp+qed | C[NH+](C)CC(=O)Nc1cccc(NC(=O)CCc2ccccc2)c1 | O=C(CCc1ccccc1)Nc1ccccc1 | {
"plogp": {
"source": 0.07,
"target": 2.93,
"change": 2.86
},
"qed": {
"source": 0.72,
"target": 0.85,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.65,
"target": 0.99,
"change": 0.34
},
"mutagenicity": {
... | 5 | train | seen | O=C(CCc1ccccc1)Nc1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:8259a331c3ca2f1d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+]1CCN(C(=O)CNC(=O)OCc2ccccc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> O=C(NCC(=O)N1CCOCC1)OCc1ccccc1 </SMILES> | {"source_smiles": "C[NH+]1CCN(C(=O)CNC(=O)OCc2ccccc2)CC1", "properties": {"plogp": {"source": -2.08, "target": 0.46, "change": 2.54}, "qed": {"source": 0.77, "target": 0.88, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.49, "target": 0.98, "change": 0.49}, "mutagenicity": ... | bbbp+plogp+qed | C[NH+]1CCN(C(=O)CNC(=O)OCc2ccccc2)CC1 | O=C(NCC(=O)N1CCOCC1)OCc1ccccc1 | {
"plogp": {
"source": -2.08,
"target": 0.46,
"change": 2.54
},
"qed": {
"source": 0.77,
"target": 0.88,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.49,
"target": 0.98,
"change": 0.49
},
"mutagenicity": {
... | 2 | train | seen | O=C(NCC(=O)N1CCOCC1)OCc1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:715f7d3d10a94b4f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(C(=O)NCCO)cc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(Cl)cc21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(C(=O)NCCO)cc21", "properties": {"plogp": {"source": -0.25, "target": 1.25, "change": 1.5}, "qed": {"source": 0.75, "target": 0.91, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.2, "target": 0.46, "change": 0.26}, "mutagenicity... | bbbp+plogp+qed | CCn1cc(C(=O)O)c(=O)c2cc(F)c(C(=O)NCCO)cc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(Cl)cc21 | {
"plogp": {
"source": -0.25,
"target": 1.25,
"change": 1.5
},
"qed": {
"source": 0.75,
"target": 0.91,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.2,
"target": 0.46,
"change": 0.26
},
"mutagenicity": {
... | 5 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(Cl)cc21 | bbbp+plogp+qed |
mumoinstruct:train:239b1e27b5c91471 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(-c2cc(C(=O)NCCn3ccnc3)n(C)n2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> COc1ccc(-c2cc(C(=O)NCCC(C)C)n(C)n2)cc1 </SMILES> | {"source_smiles": "COc1ccc(-c2cc(C(=O)NCCn3ccnc3)n(C)n2)cc1", "properties": {"plogp": {"source": 0.65, "target": 1.73, "change": 1.08}, "qed": {"source": 0.75, "target": 0.89, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.57, "target": 0.89, "change": 0.32}, "mutagenicity"... | bbbp+plogp+qed | COc1ccc(-c2cc(C(=O)NCCn3ccnc3)n(C)n2)cc1 | COc1ccc(-c2cc(C(=O)NCCC(C)C)n(C)n2)cc1 | {
"plogp": {
"source": 0.65,
"target": 1.73,
"change": 1.08
},
"qed": {
"source": 0.75,
"target": 0.89,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.57,
"target": 0.89,
"change": 0.32
},
"mutagenicity": {
... | 0 | train | seen | COc1ccc(-c2cc(C(=O)NCCC(C)C)n(C)n2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:ed0a56c6801e3e8d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(C2=NN=C(NC3CC3)SC2)c(C)n1-c1ccc(S(N)(=O)=O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> Cc1cc(C2=NN=C(NC3CC3)SC2)c(C)n1-c1ccccc1F </SMILES> | {"source_smiles": "Cc1cc(C2=NN=C(NC3CC3)SC2)c(C)n1-c1ccc(S(N)(=O)=O)cc1", "properties": {"plogp": {"source": 0.38, "target": 1.47, "change": 1.09}, "qed": {"source": 0.82, "target": 0.92, "change": 0.1}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.72, "target": 0.99, "change": 0.27}, "mu... | bbbp+plogp+qed | Cc1cc(C2=NN=C(NC3CC3)SC2)c(C)n1-c1ccc(S(N)(=O)=O)cc1 | Cc1cc(C2=NN=C(NC3CC3)SC2)c(C)n1-c1ccccc1F | {
"plogp": {
"source": 0.38,
"target": 1.47,
"change": 1.09
},
"qed": {
"source": 0.82,
"target": 0.92,
"change": 0.1
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.72,
"target": 0.99,
"change": 0.27
},
"mutagenicity": {
... | 1 | train | seen | Cc1cc(C2=NN=C(NC3CC3)SC2)c(C)n1-c1ccccc1F | bbbp+plogp+qed |
mumoinstruct:train:28414cc3643ca6c9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(Cl)cc1C(=O)NCCc1ccc(OCC(=O)O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> COc1ccc(Cl)cc1C(=O)NCCc1ccc(Cl)cc1 </SMILES> | {"source_smiles": "COc1ccc(Cl)cc1C(=O)NCCc1ccc(OCC(=O)O)cc1", "properties": {"plogp": {"source": 1.92, "target": 2.97, "change": 1.05}, "qed": {"source": 0.75, "target": 0.9, "change": 0.15}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.54, "target": 0.89, "change": 0.35}, "mutagenicity... | bbbp+plogp+qed | COc1ccc(Cl)cc1C(=O)NCCc1ccc(OCC(=O)O)cc1 | COc1ccc(Cl)cc1C(=O)NCCc1ccc(Cl)cc1 | {
"plogp": {
"source": 1.92,
"target": 2.97,
"change": 1.05
},
"qed": {
"source": 0.75,
"target": 0.9,
"change": 0.15
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.54,
"target": 0.89,
"change": 0.35
},
"mutagenicity": ... | 5 | train | seen | COc1ccc(Cl)cc1C(=O)NCCc1ccc(Cl)cc1 | bbbp+plogp+qed |
mumoinstruct:train:6fea1045f8ee528b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(S(=O)(=O)N2C(=O)CCC2C(=O)Nc2ccc(C[NH+]3CCCCC3)cc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase... | <SMILES> Cc1ccc(S(=O)(=O)N2C(=O)CCC2C(=O)Nc2ccc3c(c2)OCCO3)cc1 </SMILES> | {"source_smiles": "Cc1ccc(S(=O)(=O)N2C(=O)CCC2C(=O)Nc2ccc(C[NH+]3CCCCC3)cc2)cc1", "properties": {"plogp": {"source": -0.96, "target": 0.29, "change": 1.25}, "qed": {"source": 0.69, "target": 0.82, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.16, "target": 0.63, "change": ... | bbbp+plogp+qed | Cc1ccc(S(=O)(=O)N2C(=O)CCC2C(=O)Nc2ccc(C[NH+]3CCCCC3)cc2)cc1 | Cc1ccc(S(=O)(=O)N2C(=O)CCC2C(=O)Nc2ccc3c(c2)OCCO3)cc1 | {
"plogp": {
"source": -0.96,
"target": 0.29,
"change": 1.25
},
"qed": {
"source": 0.69,
"target": 0.82,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.16,
"target": 0.63,
"change": 0.47
},
"mutagenicity": {
... | 1 | train | seen | Cc1ccc(S(=O)(=O)N2C(=O)CCC2C(=O)Nc2ccc3c(c2)OCCO3)cc1 | bbbp+plogp+qed |
mumoinstruct:train:fdc668661a649e0b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[N+](CCO)(CCO)CC3)cc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[N+](CCO)(CCO)CC3)cc21", "properties": {"plogp": {"source": -1.32, "target": 1.67, "change": 2.99}, "qed": {"source": 0.58, "target": 0.7, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.68, "change": 0.67}, "bbbp": {"source": 0.03, "target": 0.56, "change": 0.53... | bbbp+plogp+qed | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[N+](CCO)(CCO)CC3)cc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | {
"plogp": {
"source": -1.32,
"target": 1.67,
"change": 2.99
},
"qed": {
"source": 0.58,
"target": 0.7,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0.68,
"change": 0.67
},
"bbbp": {
"source": 0.03,
"target": 0.56,
"change": 0.53
},
"mutagenicit... | 5 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | bbbp+plogp+qed |
mumoinstruct:train:3fbe65a46bf3d758 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(N)C(O)C3)nc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N)nc21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(N)C(O)C3)nc21", "properties": {"plogp": {"source": -2.2, "target": -0.23, "change": 1.97}, "qed": {"source": 0.71, "target": 0.82, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.13, "target": 0.37, "change": 0.24}, "mutage... | bbbp+plogp+qed | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(N)C(O)C3)nc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N)nc21 | {
"plogp": {
"source": -2.2,
"target": -0.23,
"change": 1.97
},
"qed": {
"source": 0.71,
"target": 0.82,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.13,
"target": 0.37,
"change": 0.24
},
"mutagenicity": {
... | 1 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N)nc21 | bbbp+plogp+qed |
mumoinstruct:train:ead73c6735f3971c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1(O)CN(S(=O)(=O)c2ccc3c(C(=O)NCC(O)CN4CCC(Oc5ccc(Cl)c(Cl)c5)CC4)c[nH]c(=O)c3c2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penal... | <SMILES> O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c2ccccc12 </SMILES> | {"source_smiles": "CC1(O)CN(S(=O)(=O)c2ccc3c(C(=O)NCC(O)CN4CCC(Oc5ccc(Cl)c(Cl)c5)CC4)c[nH]c(=O)c3c2)C1", "properties": {"plogp": {"source": -0.44, "target": 1.62, "change": 2.06}, "qed": {"source": 0.28, "target": 0.49, "change": 0.21}, "drd2": {"source": 0.19, "target": 0.92, "change": 0.73}, "bbbp": {"source": 0.17, ... | bbbp+plogp+qed | CC1(O)CN(S(=O)(=O)c2ccc3c(C(=O)NCC(O)CN4CCC(Oc5ccc(Cl)c(Cl)c5)CC4)c[nH]c(=O)c3c2)C1 | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c2ccccc12 | {
"plogp": {
"source": -0.44,
"target": 1.62,
"change": 2.06
},
"qed": {
"source": 0.28,
"target": 0.49,
"change": 0.21
},
"drd2": {
"source": 0.19,
"target": 0.92,
"change": 0.73
},
"bbbp": {
"source": 0.17,
"target": 0.74,
"change": 0.57
},
"mutagenici... | 1 | train | seen | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c2ccccc12 | bbbp+plogp+qed |
mumoinstruct:train:0f6e713896a6df2f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(c2ccc(NC=C3C(=O)NC(=O)c4ccc([N+](=O)[O-])cc43)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase... | <SMILES> CN1CCN(c2ccc(NC=C3C(=O)NC(=O)c4ccc(-c5ccccc5)cc43)cc2)CC1 </SMILES> | {"source_smiles": "CN1CCN(c2ccc(NC=C3C(=O)NC(=O)c4ccc([N+](=O)[O-])cc43)cc2)CC1", "properties": {"plogp": {"source": 0.61, "target": 1.98, "change": 1.37}, "qed": {"source": 0.35, "target": 0.48, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.36, "change": 0.36}, "bbbp": {"source": 0.6, "target": 0.82, "change": ... | bbbp+plogp+qed | CN1CCN(c2ccc(NC=C3C(=O)NC(=O)c4ccc([N+](=O)[O-])cc43)cc2)CC1 | CN1CCN(c2ccc(NC=C3C(=O)NC(=O)c4ccc(-c5ccccc5)cc43)cc2)CC1 | {
"plogp": {
"source": 0.61,
"target": 1.98,
"change": 1.37
},
"qed": {
"source": 0.35,
"target": 0.48,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0.36,
"change": 0.36
},
"bbbp": {
"source": 0.6,
"target": 0.82,
"change": 0.22
},
"mutagenicity": ... | 0 | train | seen | CN1CCN(c2ccc(NC=C3C(=O)NC(=O)c4ccc(-c5ccccc5)cc43)cc2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:bbdb6dec3e8ad3fe | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1c(C(=O)NCC(=O)NCC[NH+]2CCCCC2)cc2sccc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> CN(C)C(=O)CNC(=O)CNC(=O)c1cc2sccc2n1C </SMILES> | {"source_smiles": "Cn1c(C(=O)NCC(=O)NCC[NH+]2CCCCC2)cc2sccc21", "properties": {"plogp": {"source": -2.12, "target": -0.67, "change": 1.45}, "qed": {"source": 0.7, "target": 0.82, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.43, "target": 0.76, "change": 0.33}, "mutagen... | bbbp+plogp+qed | Cn1c(C(=O)NCC(=O)NCC[NH+]2CCCCC2)cc2sccc21 | CN(C)C(=O)CNC(=O)CNC(=O)c1cc2sccc2n1C | {
"plogp": {
"source": -2.12,
"target": -0.67,
"change": 1.45
},
"qed": {
"source": 0.7,
"target": 0.82,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.43,
"target": 0.76,
"change": 0.33
},
"mutagenicity... | 2 | train | seen | CN(C)C(=O)CNC(=O)CNC(=O)c1cc2sccc2n1C | bbbp+plogp+qed |
mumoinstruct:train:b83a15f45b132627 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)CCNC(=O)N1CCN(c2ccc(C(N)=O)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> CN(C)CCNC(=O)N1CCN(c2cccc(Cl)c2)CC1 </SMILES> | {"source_smiles": "CN(C)CCNC(=O)N1CCN(c2ccc(C(N)=O)cc2)CC1", "properties": {"plogp": {"source": -0.13, "target": 1.0, "change": 1.13}, "qed": {"source": 0.81, "target": 0.92, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.77, "target": 0.98, "change": 0.21}, "mutagenicity":... | bbbp+plogp+qed | CN(C)CCNC(=O)N1CCN(c2ccc(C(N)=O)cc2)CC1 | CN(C)CCNC(=O)N1CCN(c2cccc(Cl)c2)CC1 | {
"plogp": {
"source": -0.13,
"target": 1,
"change": 1.13
},
"qed": {
"source": 0.81,
"target": 0.92,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.77,
"target": 0.98,
"change": 0.21
},
"mutagenicity": {
"... | 2 | train | seen | CN(C)CCNC(=O)N1CCN(c2cccc(Cl)c2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:dcf959fcd7e47310 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(S(=O)(=O)N2CCN(CC(O)CN3CCOCC3)CC2)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(CC(O)c3ccccc3)CC2)cc1 </SMILES> | {"source_smiles": "Cc1ccc(S(=O)(=O)N2CCN(CC(O)CN3CCOCC3)CC2)cc1", "properties": {"plogp": {"source": -0.93, "target": 0.79, "change": 1.72}, "qed": {"source": 0.75, "target": 0.89, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.02, "change": 0.02}, "bbbp": {"source": 0.43, "target": 0.67, "change": 0.24}, "mutage... | bbbp+plogp+qed | Cc1ccc(S(=O)(=O)N2CCN(CC(O)CN3CCOCC3)CC2)cc1 | Cc1ccc(S(=O)(=O)N2CCN(CC(O)c3ccccc3)CC2)cc1 | {
"plogp": {
"source": -0.93,
"target": 0.79,
"change": 1.72
},
"qed": {
"source": 0.75,
"target": 0.89,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0.02,
"change": 0.02
},
"bbbp": {
"source": 0.43,
"target": 0.67,
"change": 0.24
},
"mutagenicity"... | 1 | train | seen | Cc1ccc(S(=O)(=O)N2CCN(CC(O)c3ccccc3)CC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:1e515a6b131707f2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cn(CCO)c2cc(N3CCNCC3)c(F)cc2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> CC(C)(C)n1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21 </SMILES> | {"source_smiles": "O=C(O)c1cn(CCO)c2cc(N3CCNCC3)c(F)cc2c1=O", "properties": {"plogp": {"source": -0.71, "target": 0.36, "change": 1.07}, "qed": {"source": 0.74, "target": 0.87, "change": 0.13}, "drd2": {"source": 0.04, "target": 0.01, "change": -0.03}, "bbbp": {"source": 0.11, "target": 0.35, "change": 0.24}, "mutageni... | bbbp+plogp+qed | O=C(O)c1cn(CCO)c2cc(N3CCNCC3)c(F)cc2c1=O | CC(C)(C)n1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21 | {
"plogp": {
"source": -0.71,
"target": 0.36,
"change": 1.07
},
"qed": {
"source": 0.74,
"target": 0.87,
"change": 0.13
},
"drd2": {
"source": 0.04,
"target": 0.01,
"change": -0.03
},
"bbbp": {
"source": 0.11,
"target": 0.35,
"change": 0.24
},
"mutagenic... | 0 | train | seen | CC(C)(C)n1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21 | bbbp+plogp+qed |
mumoinstruct:train:086a45fd2840d4ef | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CC([NH2+]C2CCC(O)CC2)CS1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only co... | <SMILES> CC1CC([NH2+]C2CCC(C(F)(F)F)CC2)CS1 </SMILES> | {"source_smiles": "CC1CC([NH2+]C2CCC(O)CC2)CS1", "properties": {"plogp": {"source": -3.5, "target": -1.99, "change": 1.51}, "qed": {"source": 0.71, "target": 0.81, "change": 0.1}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.6, "target": 0.98, "change": 0.38}, "mutagenicity": {"source":... | bbbp+plogp+qed | CC1CC([NH2+]C2CCC(O)CC2)CS1 | CC1CC([NH2+]C2CCC(C(F)(F)F)CC2)CS1 | {
"plogp": {
"source": -3.5,
"target": -1.99,
"change": 1.51
},
"qed": {
"source": 0.71,
"target": 0.81,
"change": 0.1
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.6,
"target": 0.98,
"change": 0.38
},
"mutagenicity": ... | 1 | train | seen | CC1CC([NH2+]C2CCC(C(F)(F)F)CC2)CS1 | bbbp+plogp+qed |
mumoinstruct:train:ab8205fc23eb5127 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(=O)CN(CC(N)=O)C(=O)C1CCC[NH+](Cc2ccccc2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> NC(=O)CN(Cc1ccccc1)C(=O)C1CCC[NH+](Cc2ccccc2)C1 </SMILES> | {"source_smiles": "NC(=O)CN(CC(N)=O)C(=O)C1CCC[NH+](Cc2ccccc2)C1", "properties": {"plogp": {"source": -4.02, "target": -1.69, "change": 2.33}, "qed": {"source": 0.55, "target": 0.77, "change": 0.22}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.31, "target": 0.55, "change": 0.24}, "mutage... | bbbp+plogp+qed | NC(=O)CN(CC(N)=O)C(=O)C1CCC[NH+](Cc2ccccc2)C1 | NC(=O)CN(Cc1ccccc1)C(=O)C1CCC[NH+](Cc2ccccc2)C1 | {
"plogp": {
"source": -4.02,
"target": -1.69,
"change": 2.33
},
"qed": {
"source": 0.55,
"target": 0.77,
"change": 0.22
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.31,
"target": 0.55,
"change": 0.24
},
"mutagenicity": {
... | 4 | train | seen | NC(=O)CN(Cc1ccccc1)C(=O)C1CCC[NH+](Cc2ccccc2)C1 | bbbp+plogp+qed |
mumoinstruct:train:a4ac20d3a0f12552 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+]1CCC(NC(=O)CNC(=O)c2cccc([N+](=O)[O-])c2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> CCC1CCCCC1NC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1 </SMILES> | {"source_smiles": "C[NH+]1CCC(NC(=O)CNC(=O)c2cccc([N+](=O)[O-])c2)CC1", "properties": {"plogp": {"source": -2.26, "target": 0.43, "change": 2.69}, "qed": {"source": 0.48, "target": 0.62, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.41, "target": 0.93, "change": 0.52}, "mu... | bbbp+plogp+qed | C[NH+]1CCC(NC(=O)CNC(=O)c2cccc([N+](=O)[O-])c2)CC1 | CCC1CCCCC1NC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1 | {
"plogp": {
"source": -2.26,
"target": 0.43,
"change": 2.69
},
"qed": {
"source": 0.48,
"target": 0.62,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.41,
"target": 0.93,
"change": 0.52
},
"mutagenicity": {
... | 1 | train | seen | CCC1CCCCC1NC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1 | bbbp+plogp+qed |
mumoinstruct:train:9dd9982f1e99a86e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH2+]C(C)c1ccnc(N(C)CCO)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only ... | <SMILES> CC[NH2+]C(C)c1ccnc(N(C)c2ccccc2)c1 </SMILES> | {"source_smiles": "CC[NH2+]C(C)c1ccnc(N(C)CCO)c1", "properties": {"plogp": {"source": -2.66, "target": -0.46, "change": 2.2}, "qed": {"source": 0.72, "target": 0.89, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.4, "target": 0.9, "change": 0.5}, "mutagenicity": {"source": ... | bbbp+plogp+qed | CC[NH2+]C(C)c1ccnc(N(C)CCO)c1 | CC[NH2+]C(C)c1ccnc(N(C)c2ccccc2)c1 | {
"plogp": {
"source": -2.66,
"target": -0.46,
"change": 2.2
},
"qed": {
"source": 0.72,
"target": 0.89,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.4,
"target": 0.9,
"change": 0.5
},
"mutagenicity": {
"... | 0 | train | seen | CC[NH2+]C(C)c1ccnc(N(C)c2ccccc2)c1 | bbbp+plogp+qed |
mumoinstruct:train:0c67773d3ea7e43a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1OC(=O)N2c3ccc(-c4ccc(C#CCO)nc4)cc3OCC12 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> CC(=O)NCC1OC(=O)N2c3ccc(-c4ccsc4)cc3OCC12 </SMILES> | {"source_smiles": "CC(=O)NCC1OC(=O)N2c3ccc(-c4ccc(C#CCO)nc4)cc3OCC12", "properties": {"plogp": {"source": -1.4, "target": -0.22, "change": 1.18}, "qed": {"source": 0.76, "target": 0.93, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.35, "target": 0.92, "change": 0.57}, "mut... | bbbp+plogp+qed | CC(=O)NCC1OC(=O)N2c3ccc(-c4ccc(C#CCO)nc4)cc3OCC12 | CC(=O)NCC1OC(=O)N2c3ccc(-c4ccsc4)cc3OCC12 | {
"plogp": {
"source": -1.4,
"target": -0.22,
"change": 1.18
},
"qed": {
"source": 0.76,
"target": 0.93,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.35,
"target": 0.92,
"change": 0.57
},
"mutagenicity": {
... | 5 | train | seen | CC(=O)NCC1OC(=O)N2c3ccc(-c4ccsc4)cc3OCC12 | bbbp+plogp+qed |
mumoinstruct:train:1a01c5f60f8eb5b7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1NCC2(CCC(=O)N(CC(=O)N3CCS(=O)(=O)CC3)CC2)Oc2ccccc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> O=C(CN1CCC2(CCC1=O)CNC(=O)c1ccccc1O2)NC1CC1 </SMILES> | {"source_smiles": "O=C1NCC2(CCC(=O)N(CC(=O)N3CCS(=O)(=O)CC3)CC2)Oc2ccccc21", "properties": {"plogp": {"source": -6.05, "target": -5.0, "change": 1.05}, "qed": {"source": 0.69, "target": 0.84, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.69, "target": 0.89, "change": 0.2},... | bbbp+plogp+qed | O=C1NCC2(CCC(=O)N(CC(=O)N3CCS(=O)(=O)CC3)CC2)Oc2ccccc21 | O=C(CN1CCC2(CCC1=O)CNC(=O)c1ccccc1O2)NC1CC1 | {
"plogp": {
"source": -6.05,
"target": -5,
"change": 1.05
},
"qed": {
"source": 0.69,
"target": 0.84,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.69,
"target": 0.89,
"change": 0.2
},
"mutagenicity": {
"... | 1 | train | seen | O=C(CN1CCC2(CCC1=O)CNC(=O)c1ccccc1O2)NC1CC1 | bbbp+plogp+qed |
mumoinstruct:train:38807006cadf8b48 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> [NH3+]C1(C(=O)N2CCCC3(CCC(=O)N(CCc4c[nH]c[nH+]4)C3)C2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QE... | <SMILES> CCCOC(=O)N1CCCC2(CCC(=O)N(CCc3c[nH]c[nH+]3)C2)C1 </SMILES> | {"source_smiles": "[NH3+]C1(C(=O)N2CCCC3(CCC(=O)N(CCc4c[nH]c[nH+]4)C3)C2)CC1", "properties": {"plogp": {"source": -4.54, "target": -2.21, "change": 2.33}, "qed": {"source": 0.76, "target": 0.88, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.41, "target": 0.8, "change": 0... | bbbp+plogp+qed | [NH3+]C1(C(=O)N2CCCC3(CCC(=O)N(CCc4c[nH]c[nH+]4)C3)C2)CC1 | CCCOC(=O)N1CCCC2(CCC(=O)N(CCc3c[nH]c[nH+]3)C2)C1 | {
"plogp": {
"source": -4.54,
"target": -2.21,
"change": 2.33
},
"qed": {
"source": 0.76,
"target": 0.88,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.41,
"target": 0.8,
"change": 0.39
},
"mutagenicity"... | 2 | train | seen | CCCOC(=O)N1CCCC2(CCC(=O)N(CCc3c[nH]c[nH+]3)C2)C1 | bbbp+plogp+qed |
mumoinstruct:train:00553090d8b7b5da | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)Cc1c(C(=O)NCCC(O)c2ccccc2)oc2ccccc12 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CCc1c(C(=O)NCCC(O)c2ccccc2)oc2ccccc12 </SMILES> | {"source_smiles": "C[NH+](C)Cc1c(C(=O)NCCC(O)c2ccccc2)oc2ccccc12", "properties": {"plogp": {"source": -0.54, "target": 1.75, "change": 2.29}, "qed": {"source": 0.61, "target": 0.72, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.34, "target": 0.88, "change": 0.54}, "mutagen... | bbbp+plogp+qed | C[NH+](C)Cc1c(C(=O)NCCC(O)c2ccccc2)oc2ccccc12 | CCc1c(C(=O)NCCC(O)c2ccccc2)oc2ccccc12 | {
"plogp": {
"source": -0.54,
"target": 1.75,
"change": 2.29
},
"qed": {
"source": 0.61,
"target": 0.72,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.34,
"target": 0.88,
"change": 0.54
},
"mutagenicity": {
... | 5 | train | seen | CCc1c(C(=O)NCCC(O)c2ccccc2)oc2ccccc12 | bbbp+plogp+qed |
mumoinstruct:train:92a956c4b3d2bfb5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C[NH+]1CCCCC1)NC(=O)NCC1CCN(c2cc[nH+]cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CC(NC(=O)NCC1CCN(c2cc[nH+]cc2)CC1)C(C)c1ccccc1 </SMILES> | {"source_smiles": "CC(C[NH+]1CCCCC1)NC(=O)NCC1CCN(c2cc[nH+]cc2)CC1", "properties": {"plogp": {"source": -3.17, "target": -0.21, "change": 2.96}, "qed": {"source": 0.69, "target": 0.82, "change": 0.13}, "drd2": {"source": 0.02, "target": 0.04, "change": 0.02}, "bbbp": {"source": 0.32, "target": 0.94, "change": 0.62}, "m... | bbbp+plogp+qed | CC(C[NH+]1CCCCC1)NC(=O)NCC1CCN(c2cc[nH+]cc2)CC1 | CC(NC(=O)NCC1CCN(c2cc[nH+]cc2)CC1)C(C)c1ccccc1 | {
"plogp": {
"source": -3.17,
"target": -0.21,
"change": 2.96
},
"qed": {
"source": 0.69,
"target": 0.82,
"change": 0.13
},
"drd2": {
"source": 0.02,
"target": 0.04,
"change": 0.02
},
"bbbp": {
"source": 0.32,
"target": 0.94,
"change": 0.62
},
"mutagenic... | 4 | train | seen | CC(NC(=O)NCC1CCN(c2cc[nH+]cc2)CC1)C(C)c1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:0eba808b48ed348f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(NC(=O)CCCNC(=O)c1ccco1)C(=O)[O-] </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should... | <SMILES> CCC(C)NC(=O)CCCNC(=O)c1ccco1 </SMILES> | {"source_smiles": "CC(NC(=O)CCCNC(=O)c1ccco1)C(=O)[O-]", "properties": {"plogp": {"source": -2.08, "target": 0.45, "change": 2.53}, "qed": {"source": 0.62, "target": 0.73, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.72, "target": 0.94, "change": 0.22}, "mutagenicity": {"... | bbbp+plogp+qed | CC(NC(=O)CCCNC(=O)c1ccco1)C(=O)[O-] | CCC(C)NC(=O)CCCNC(=O)c1ccco1 | {
"plogp": {
"source": -2.08,
"target": 0.45,
"change": 2.53
},
"qed": {
"source": 0.62,
"target": 0.73,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.72,
"target": 0.94,
"change": 0.22
},
"mutagenicity": {
... | 4 | train | seen | CCC(C)NC(=O)CCCNC(=O)c1ccco1 | bbbp+plogp+qed |
mumoinstruct:train:41e425a1652c8d34 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CC(C)(C)NS3(=O)=O)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> CC(=O)NCC1CN(c2ccc(-n3ccnc3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CC(C)(C)NS3(=O)=O)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -1.68, "target": -0.36, "change": 1.32}, "qed": {"source": 0.77, "target": 0.93, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.36, "target": 0.86, "change": 0.5}, ... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CC(C)(C)NS3(=O)=O)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(-n3ccnc3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.68,
"target": -0.36,
"change": 1.32
},
"qed": {
"source": 0.77,
"target": 0.93,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.36,
"target": 0.86,
"change": 0.5
},
"mutagenicity": {
... | 2 | train | seen | CC(=O)NCC1CN(c2ccc(-n3ccnc3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:61018f7dbf0d9e1c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(C2=NOC(C(=O)NCO)C2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only... | <SMILES> COc1ccc(C2=NOC(C(=O)Nc3ccc(C(F)(F)F)cc3)C2)cc1 </SMILES> | {"source_smiles": "COc1ccc(C2=NOC(C(=O)NCO)C2)cc1", "properties": {"plogp": {"source": -1.05, "target": 1.72, "change": 2.77}, "qed": {"source": 0.75, "target": 0.9, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.68, "target": 0.91, "change": 0.23}, "mutagenicity": {"source... | bbbp+plogp+qed | COc1ccc(C2=NOC(C(=O)NCO)C2)cc1 | COc1ccc(C2=NOC(C(=O)Nc3ccc(C(F)(F)F)cc3)C2)cc1 | {
"plogp": {
"source": -1.05,
"target": 1.72,
"change": 2.77
},
"qed": {
"source": 0.75,
"target": 0.9,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.68,
"target": 0.91,
"change": 0.23
},
"mutagenicity": {
... | 2 | train | seen | COc1ccc(C2=NOC(C(=O)Nc3ccc(C(F)(F)F)cc3)C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:f610efb129a7b1f9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)C(C(=O)Nc1ccc(NC(=O)C[NH+](C)C)cc1)N1CCCC1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> CCC(=O)Nc1ccc(NC(=O)C(C(C)C)N2CCCC2=O)cc1 </SMILES> | {"source_smiles": "CC(C)C(C(=O)Nc1ccc(NC(=O)C[NH+](C)C)cc1)N1CCCC1=O", "properties": {"plogp": {"source": -1.74, "target": 0.87, "change": 2.61}, "qed": {"source": 0.66, "target": 0.84, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.26, "target": 0.86, "change": 0.6}, "muta... | bbbp+plogp+qed | CC(C)C(C(=O)Nc1ccc(NC(=O)C[NH+](C)C)cc1)N1CCCC1=O | CCC(=O)Nc1ccc(NC(=O)C(C(C)C)N2CCCC2=O)cc1 | {
"plogp": {
"source": -1.74,
"target": 0.87,
"change": 2.61
},
"qed": {
"source": 0.66,
"target": 0.84,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.26,
"target": 0.86,
"change": 0.6
},
"mutagenicity": {
... | 4 | train | seen | CCC(=O)Nc1ccc(NC(=O)C(C(C)C)N2CCCC2=O)cc1 | bbbp+plogp+qed |
mumoinstruct:train:393170a7ae3d1559 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=S(=O)(NCCNS(=O)(=O)c1cccs1)c1cccs1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> O=S(=O)(NCCc1ccccc1)c1cccs1 </SMILES> | {"source_smiles": "O=S(=O)(NCCNS(=O)(=O)c1cccs1)c1cccs1", "properties": {"plogp": {"source": 0.07, "target": 1.58, "change": 1.51}, "qed": {"source": 0.73, "target": 0.9, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.66, "target": 0.91, "change": 0.25}, "mutagenicity": {"s... | bbbp+plogp+qed | O=S(=O)(NCCNS(=O)(=O)c1cccs1)c1cccs1 | O=S(=O)(NCCc1ccccc1)c1cccs1 | {
"plogp": {
"source": 0.07,
"target": 1.58,
"change": 1.51
},
"qed": {
"source": 0.73,
"target": 0.9,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.66,
"target": 0.91,
"change": 0.25
},
"mutagenicity": {
... | 1 | train | seen | O=S(=O)(NCCc1ccccc1)c1cccs1 | bbbp+plogp+qed |
mumoinstruct:train:ec67b123c10cde74 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (pena... | <SMILES> C[N+](C)(C)CCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4", "properties": {"plogp": {"source": -28.81, "target": -19.22, "change": 9.59}, "qed": {"source": 0.26, "target": 0.47, "change": 0.21}, "drd2": {"source": 0.04, "target": 0.44, "change": 0.4}, "bbbp": {"source": 0.5... | bbbp+plogp+qed | Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 | C[N+](C)(C)CCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -28.81,
"target": -19.22,
"change": 9.59
},
"qed": {
"source": 0.26,
"target": 0.47,
"change": 0.21
},
"drd2": {
"source": 0.04,
"target": 0.44,
"change": 0.4
},
"bbbp": {
"source": 0.57,
"target": 0.79,
"change": 0.22
},
"mutageni... | 0 | train | seen | C[N+](C)(C)CCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | bbbp+plogp+qed |
mumoinstruct:train:2f90357c52ce5033 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1cnc2c1c(=O)n(CC(=O)NCc1ccccc1C[NH+](C)C)c(=O)n2C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CCc1ccccc1NC(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O </SMILES> | {"source_smiles": "Cn1cnc2c1c(=O)n(CC(=O)NCc1ccccc1C[NH+](C)C)c(=O)n2C", "properties": {"plogp": {"source": -2.73, "target": -0.12, "change": 2.61}, "qed": {"source": 0.53, "target": 0.75, "change": 0.22}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.34, "target": 0.94, "change": 0.6}, "m... | bbbp+plogp+qed | Cn1cnc2c1c(=O)n(CC(=O)NCc1ccccc1C[NH+](C)C)c(=O)n2C | CCc1ccccc1NC(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O | {
"plogp": {
"source": -2.73,
"target": -0.12,
"change": 2.61
},
"qed": {
"source": 0.53,
"target": 0.75,
"change": 0.22
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.34,
"target": 0.94,
"change": 0.6
},
"mutagenicity": {
... | 4 | train | seen | CCc1ccccc1NC(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O | bbbp+plogp+qed |
mumoinstruct:train:897aa972aa805e7c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCC1CC[NH+](CC(F)(F)F)C1)NCC1CC[NH+](C2CC2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> CC(NC(=O)NCC1CC[NH+](CC(F)(F)F)C1)C1CC1 </SMILES> | {"source_smiles": "O=C(NCC1CC[NH+](CC(F)(F)F)C1)NCC1CC[NH+](C2CC2)C1", "properties": {"plogp": {"source": -5.75, "target": -3.22, "change": 2.53}, "qed": {"source": 0.48, "target": 0.68, "change": 0.2}, "drd2": {"source": 0.02, "target": 0.01, "change": -0.01}, "bbbp": {"source": 0.5, "target": 0.85, "change": 0.35}, "... | bbbp+plogp+qed | O=C(NCC1CC[NH+](CC(F)(F)F)C1)NCC1CC[NH+](C2CC2)C1 | CC(NC(=O)NCC1CC[NH+](CC(F)(F)F)C1)C1CC1 | {
"plogp": {
"source": -5.75,
"target": -3.22,
"change": 2.53
},
"qed": {
"source": 0.48,
"target": 0.68,
"change": 0.2
},
"drd2": {
"source": 0.02,
"target": 0.01,
"change": -0.01
},
"bbbp": {
"source": 0.5,
"target": 0.85,
"change": 0.35
},
"mutagenici... | 1 | train | seen | CC(NC(=O)NCC1CC[NH+](CC(F)(F)F)C1)C1CC1 | bbbp+plogp+qed |
mumoinstruct:train:2aca6072ea5649c1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccccc1N1CCN(CCC(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> COc1ccccc1N1CCN(CCC(=O)c2ccc(-c3ccccc3)cc2)CC1 </SMILES> | {"source_smiles": "COc1ccccc1N1CCN(CCC(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)CC1", "properties": {"plogp": {"source": 1.04, "target": 3.2, "change": 2.16}, "qed": {"source": 0.31, "target": 0.54, "change": 0.23}, "drd2": {"source": 0.01, "target": 0.98, "change": 0.97}, "bbbp": {"source": 0.63, "target": 0.95, "change": 0.32... | bbbp+plogp+qed | COc1ccccc1N1CCN(CCC(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)CC1 | COc1ccccc1N1CCN(CCC(=O)c2ccc(-c3ccccc3)cc2)CC1 | {
"plogp": {
"source": 1.04,
"target": 3.2,
"change": 2.16
},
"qed": {
"source": 0.31,
"target": 0.54,
"change": 0.23
},
"drd2": {
"source": 0.01,
"target": 0.98,
"change": 0.97
},
"bbbp": {
"source": 0.63,
"target": 0.95,
"change": 0.32
},
"mutagenicity... | 5 | train | seen | COc1ccccc1N1CCN(CCC(=O)c2ccc(-c3ccccc3)cc2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:6d1917c6f676cc04 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(C(=O)C2=C([O-])C(=O)N(CCC3=c4ccccc4=[NH+]C3)C2c2cccc(F)c2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and... | <SMILES> COc1ccc(C(=O)C2=C([O-])C(=O)N(CCN3CCOCC3)C2c2cccc(F)c2)cc1 </SMILES> | {"source_smiles": "COc1ccc(C(=O)C2=C([O-])C(=O)N(CCC3=c4ccccc4=[NH+]C3)C2c2cccc(F)c2)cc1", "properties": {"plogp": {"source": -2.42, "target": -0.48, "change": 1.94}, "qed": {"source": 0.5, "target": 0.61, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.62, "target": 0.84,... | bbbp+plogp+qed | COc1ccc(C(=O)C2=C([O-])C(=O)N(CCC3=c4ccccc4=[NH+]C3)C2c2cccc(F)c2)cc1 | COc1ccc(C(=O)C2=C([O-])C(=O)N(CCN3CCOCC3)C2c2cccc(F)c2)cc1 | {
"plogp": {
"source": -2.42,
"target": -0.48,
"change": 1.94
},
"qed": {
"source": 0.5,
"target": 0.61,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.62,
"target": 0.84,
"change": 0.22
},
"mutagenicity"... | 1 | train | seen | COc1ccc(C(=O)C2=C([O-])C(=O)N(CCN3CCOCC3)C2c2cccc(F)c2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:852216f13291fc62 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(S(=O)(=O)N2CCC(C(=O)NNC(=O)c3cccnc3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccnc3)CC2)cc1 </SMILES> | {"source_smiles": "Cc1ccc(S(=O)(=O)N2CCC(C(=O)NNC(=O)c3cccnc3)CC2)cc1", "properties": {"plogp": {"source": 0.51, "target": 1.54, "change": 1.03}, "qed": {"source": 0.75, "target": 0.91, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.56, "target": 0.92, "change": 0.36}, "mut... | bbbp+plogp+qed | Cc1ccc(S(=O)(=O)N2CCC(C(=O)NNC(=O)c3cccnc3)CC2)cc1 | Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccnc3)CC2)cc1 | {
"plogp": {
"source": 0.51,
"target": 1.54,
"change": 1.03
},
"qed": {
"source": 0.75,
"target": 0.91,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.56,
"target": 0.92,
"change": 0.36
},
"mutagenicity": {
... | 5 | train | seen | Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccnc3)CC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:6fab6ae2e9e634c7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)C1CN(CCS(C)(=O)=O)CC1NC(=O)c1ccc(=O)[nH]c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CC(C)C1CN(CC2CCC2)CC1NC(=O)c1ccc(=O)[nH]c1 </SMILES> | {"source_smiles": "CC(C)C1CN(CCS(C)(=O)=O)CC1NC(=O)c1ccc(=O)[nH]c1", "properties": {"plogp": {"source": -1.91, "target": -0.57, "change": 1.34}, "qed": {"source": 0.75, "target": 0.87, "change": 0.12}, "drd2": {"source": 0.04, "target": 0.17, "change": 0.13}, "bbbp": {"source": 0.66, "target": 0.9, "change": 0.24}, "mu... | bbbp+plogp+qed | CC(C)C1CN(CCS(C)(=O)=O)CC1NC(=O)c1ccc(=O)[nH]c1 | CC(C)C1CN(CC2CCC2)CC1NC(=O)c1ccc(=O)[nH]c1 | {
"plogp": {
"source": -1.91,
"target": -0.57,
"change": 1.34
},
"qed": {
"source": 0.75,
"target": 0.87,
"change": 0.12
},
"drd2": {
"source": 0.04,
"target": 0.17,
"change": 0.13
},
"bbbp": {
"source": 0.66,
"target": 0.9,
"change": 0.24
},
"mutagenici... | 4 | train | seen | CC(C)C1CN(CC2CCC2)CC1NC(=O)c1ccc(=O)[nH]c1 | bbbp+plogp+qed |
mumoinstruct:train:31b51086a27b8d1b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(NC(=O)NCCCC[NH+]1CCCC1)c1ccc2c(c1)OCO2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> CSCCCNC(=O)NC(C)c1ccc2c(c1)OCO2 </SMILES> | {"source_smiles": "CC(NC(=O)NCCCC[NH+]1CCCC1)c1ccc2c(c1)OCO2", "properties": {"plogp": {"source": -1.63, "target": 0.73, "change": 2.36}, "qed": {"source": 0.66, "target": 0.79, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.62, "target": 0.98, "change": 0.36}, "mutageni... | bbbp+plogp+qed | CC(NC(=O)NCCCC[NH+]1CCCC1)c1ccc2c(c1)OCO2 | CSCCCNC(=O)NC(C)c1ccc2c(c1)OCO2 | {
"plogp": {
"source": -1.63,
"target": 0.73,
"change": 2.36
},
"qed": {
"source": 0.66,
"target": 0.79,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.62,
"target": 0.98,
"change": 0.36
},
"mutagenicity... | 5 | train | seen | CSCCCNC(=O)NC(C)c1ccc2c(c1)OCO2 | bbbp+plogp+qed |
mumoinstruct:train:cad404e063e28032 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(NC(=O)C1CSC2c3ccccc3C(=O)N12)C(=O)NC1CCCCCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CC(C)NC(=O)C1CSC2c3ccccc3C(=O)N12 </SMILES> | {"source_smiles": "CC(NC(=O)C1CSC2c3ccccc3C(=O)N12)C(=O)NC1CCCCCC1", "properties": {"plogp": {"source": -3.54, "target": -0.33, "change": 3.21}, "qed": {"source": 0.76, "target": 0.9, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.67, "target": 0.92, "change": 0.25}, "mutag... | bbbp+plogp+qed | CC(NC(=O)C1CSC2c3ccccc3C(=O)N12)C(=O)NC1CCCCCC1 | CC(C)NC(=O)C1CSC2c3ccccc3C(=O)N12 | {
"plogp": {
"source": -3.54,
"target": -0.33,
"change": 3.21
},
"qed": {
"source": 0.76,
"target": 0.9,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.67,
"target": 0.92,
"change": 0.25
},
"mutagenicity": {
... | 5 | train | seen | CC(C)NC(=O)C1CSC2c3ccccc3C(=O)N12 | bbbp+plogp+qed |
mumoinstruct:train:bb266e564df8bc80 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2[nH]nnc2cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> COc1ccc(Cl)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 </SMILES> | {"source_smiles": "COc1cc2[nH]nnc2cc1C(=O)NCC1CN(Cc2ccccc2)CCO1", "properties": {"plogp": {"source": -0.35, "target": 1.34, "change": 1.69}, "qed": {"source": 0.67, "target": 0.84, "change": 0.17}, "drd2": {"source": 0.06, "target": 0.62, "change": 0.56}, "bbbp": {"source": 0.72, "target": 0.94, "change": 0.22}, "mutag... | bbbp+plogp+qed | COc1cc2[nH]nnc2cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 | COc1ccc(Cl)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 | {
"plogp": {
"source": -0.35,
"target": 1.34,
"change": 1.69
},
"qed": {
"source": 0.67,
"target": 0.84,
"change": 0.17
},
"drd2": {
"source": 0.06,
"target": 0.62,
"change": 0.56
},
"bbbp": {
"source": 0.72,
"target": 0.94,
"change": 0.22
},
"mutagenici... | 5 | train | seen | COc1ccc(Cl)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 | bbbp+plogp+qed |
mumoinstruct:train:77ae6db8d0c0c12c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+]1CCN(CCCNC(=O)C2CCCN(C(=O)c3cccc4ccccc34)C2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> O=C(NCC1CC1)C1CCCN(C(=O)c2cccc3ccccc23)C1 </SMILES> | {"source_smiles": "CC[NH+]1CCN(CCCNC(=O)C2CCCN(C(=O)c3cccc4ccccc34)C2)CC1", "properties": {"plogp": {"source": -1.04, "target": 1.52, "change": 2.56}, "qed": {"source": 0.64, "target": 0.93, "change": 0.29}, "drd2": {"source": 0.04, "target": 0.0, "change": -0.04}, "bbbp": {"source": 0.59, "target": 0.99, "change": 0.4... | bbbp+plogp+qed | CC[NH+]1CCN(CCCNC(=O)C2CCCN(C(=O)c3cccc4ccccc34)C2)CC1 | O=C(NCC1CC1)C1CCCN(C(=O)c2cccc3ccccc23)C1 | {
"plogp": {
"source": -1.04,
"target": 1.52,
"change": 2.56
},
"qed": {
"source": 0.64,
"target": 0.93,
"change": 0.29
},
"drd2": {
"source": 0.04,
"target": 0,
"change": -0.04
},
"bbbp": {
"source": 0.59,
"target": 0.99,
"change": 0.4
},
"mutagenicity"... | 5 | train | seen | O=C(NCC1CC1)C1CCCN(C(=O)c2cccc3ccccc23)C1 | bbbp+plogp+qed |
mumoinstruct:train:1487131b8a81821d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)CC(C[NH+](C)C)NC(=O)C(C)NC(N)=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> CCC(CC(C)C)NC(=O)C(C)NC(N)=O </SMILES> | {"source_smiles": "CC(C)CC(C[NH+](C)C)NC(=O)C(C)NC(N)=O", "properties": {"plogp": {"source": -3.72, "target": -0.76, "change": 2.96}, "qed": {"source": 0.46, "target": 0.63, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.39, "target": 0.97, "change": 0.58}, "mutagenicity": ... | bbbp+plogp+qed | CC(C)CC(C[NH+](C)C)NC(=O)C(C)NC(N)=O | CCC(CC(C)C)NC(=O)C(C)NC(N)=O | {
"plogp": {
"source": -3.72,
"target": -0.76,
"change": 2.96
},
"qed": {
"source": 0.46,
"target": 0.63,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.39,
"target": 0.97,
"change": 0.58
},
"mutagenicity": {
... | 0 | train | seen | CCC(CC(C)C)NC(=O)C(C)NC(N)=O | bbbp+plogp+qed |
mumoinstruct:train:bbd66e2da0b9a83e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(NC(=O)CC2OC(=O)c3ccccc32)cc1S(=O)(=O)N1CCOCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> Cc1ccc(NC(=O)Cc2ccccc2)cc1S(=O)(=O)N1CCOCC1 </SMILES> | {"source_smiles": "Cc1ccc(NC(=O)CC2OC(=O)c3ccccc32)cc1S(=O)(=O)N1CCOCC1", "properties": {"plogp": {"source": 0.34, "target": 1.38, "change": 1.04}, "qed": {"source": 0.73, "target": 0.87, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.61, "target": 0.9, "change": 0.29}, "mu... | bbbp+plogp+qed | Cc1ccc(NC(=O)CC2OC(=O)c3ccccc32)cc1S(=O)(=O)N1CCOCC1 | Cc1ccc(NC(=O)Cc2ccccc2)cc1S(=O)(=O)N1CCOCC1 | {
"plogp": {
"source": 0.34,
"target": 1.38,
"change": 1.04
},
"qed": {
"source": 0.73,
"target": 0.87,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.61,
"target": 0.9,
"change": 0.29
},
"mutagenicity": {
... | 1 | train | seen | Cc1ccc(NC(=O)Cc2ccccc2)cc1S(=O)(=O)N1CCOCC1 | bbbp+plogp+qed |
mumoinstruct:train:ae7d6496e4c60ab2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)C(C)(C)CNC(=O)NCCOc1ccc2c(c1)CCC(=O)N2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> Cc1ccc(C)c(NC(=O)NCCOc2ccc3c(c2)CCC(=O)N3)c1 </SMILES> | {"source_smiles": "C[NH+](C)C(C)(C)CNC(=O)NCCOc1ccc2c(c1)CCC(=O)N2", "properties": {"plogp": {"source": -1.55, "target": 1.91, "change": 3.46}, "qed": {"source": 0.53, "target": 0.72, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.37, "target": 0.85, "change": 0.48}, "mutag... | bbbp+plogp+qed | C[NH+](C)C(C)(C)CNC(=O)NCCOc1ccc2c(c1)CCC(=O)N2 | Cc1ccc(C)c(NC(=O)NCCOc2ccc3c(c2)CCC(=O)N3)c1 | {
"plogp": {
"source": -1.55,
"target": 1.91,
"change": 3.46
},
"qed": {
"source": 0.53,
"target": 0.72,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.37,
"target": 0.85,
"change": 0.48
},
"mutagenicity": {
... | 5 | train | seen | Cc1ccc(C)c(NC(=O)NCCOc2ccc3c(c2)CCC(=O)N3)c1 | bbbp+plogp+qed |
mumoinstruct:train:d81c41a0323d4290 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(CCOCCO)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and incr... | <SMILES> CCc1ncnc(-c2cc(F)c(C(=O)N3CCC(F)(F)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(CCOCCO)CC3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.08, "target": 1.3, "change": 1.38}, "qed": {"source": 0.33, "target": 0.45, "change": 0.12}, "drd2": {"source": 0.28, "target": 0.04, "change": -0.24}, "bbbp": {"source": 0.45, "target": 0.87, "ch... | bbbp+plogp+qed | CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(CCOCCO)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2cc(F)c(C(=O)N3CCC(F)(F)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.08,
"target": 1.3,
"change": 1.38
},
"qed": {
"source": 0.33,
"target": 0.45,
"change": 0.12
},
"drd2": {
"source": 0.28,
"target": 0.04,
"change": -0.24
},
"bbbp": {
"source": 0.45,
"target": 0.87,
"change": 0.42
},
"mutagenici... | 5 | train | seen | CCc1ncnc(-c2cc(F)c(C(=O)N3CCC(F)(F)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+plogp+qed |
mumoinstruct:train:dfabb6b989bca772 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccco2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> CCOc1ccc(NC(=S)NC(=O)c2ccco2)cc1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccco2)cc1", "properties": {"plogp": {"source": 0.43, "target": 1.84, "change": 1.41}, "qed": {"source": 0.73, "target": 0.85, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.63, "target": 0.86, "change": 0.23}, "mutagenicity":... | bbbp+plogp+qed | NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccco2)cc1 | CCOc1ccc(NC(=S)NC(=O)c2ccco2)cc1 | {
"plogp": {
"source": 0.43,
"target": 1.84,
"change": 1.41
},
"qed": {
"source": 0.73,
"target": 0.85,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.63,
"target": 0.86,
"change": 0.23
},
"mutagenicity": {
... | 1 | train | seen | CCOc1ccc(NC(=S)NC(=O)c2ccco2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:7bfa486b3fd9437c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)CCN1CC(C(=O)NNc2ccc(F)cc2)CC1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> O=C(NNc1ccc(F)cc1)C1CC(=O)N(CCc2ccccc2)C1 </SMILES> | {"source_smiles": "C[NH+](C)CCN1CC(C(=O)NNc2ccc(F)cc2)CC1=O", "properties": {"plogp": {"source": -2.69, "target": 0.79, "change": 3.48}, "qed": {"source": 0.61, "target": 0.79, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.47, "target": 0.95, "change": 0.48}, "mutagenicity... | bbbp+plogp+qed | C[NH+](C)CCN1CC(C(=O)NNc2ccc(F)cc2)CC1=O | O=C(NNc1ccc(F)cc1)C1CC(=O)N(CCc2ccccc2)C1 | {
"plogp": {
"source": -2.69,
"target": 0.79,
"change": 3.48
},
"qed": {
"source": 0.61,
"target": 0.79,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.47,
"target": 0.95,
"change": 0.48
},
"mutagenicity": {
... | 2 | train | seen | O=C(NNc1ccc(F)cc1)C1CC(=O)N(CCc2ccccc2)C1 | bbbp+plogp+qed |
mumoinstruct:train:ae0d464318b97f60 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#Cc1cncc(OCC2CCN2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain ... | <SMILES> Cc1cc(F)cc(C#Cc2cncc(OCC3CCN3)c2)c1 </SMILES> | {"source_smiles": "N#Cc1cncc(OCC2CCN2)c1", "properties": {"plogp": {"source": -1.07, "target": 0.16, "change": 1.23}, "qed": {"source": 0.76, "target": 0.88, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.17, "change": 0.16}, "bbbp": {"source": 0.67, "target": 0.9, "change": 0.23}, "mutagenicity": {"source": 0.1... | bbbp+plogp+qed | N#Cc1cncc(OCC2CCN2)c1 | Cc1cc(F)cc(C#Cc2cncc(OCC3CCN3)c2)c1 | {
"plogp": {
"source": -1.07,
"target": 0.16,
"change": 1.23
},
"qed": {
"source": 0.76,
"target": 0.88,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0.17,
"change": 0.16
},
"bbbp": {
"source": 0.67,
"target": 0.9,
"change": 0.23
},
"mutagenicit... | 4 | train | seen | Cc1cc(F)cc(C#Cc2cncc(OCC3CCN3)c2)c1 | bbbp+plogp+qed |
mumoinstruct:train:2f2127844836f1b5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOc1ccc2nc(SC(C)C(C)C(=O)NN)[nH]c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> CCOc1ccc2nc(SC(C)C)[nH]c2c1 </SMILES> | {"source_smiles": "CCOc1ccc2nc(SC(C)C(C)C(=O)NN)[nH]c2c1", "properties": {"plogp": {"source": -0.51, "target": 1.92, "change": 2.43}, "qed": {"source": 0.33, "target": 0.83, "change": 0.5}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.51, "target": 0.85, "change": 0.34}, "mutagenicity": {... | bbbp+plogp+qed | CCOc1ccc2nc(SC(C)C(C)C(=O)NN)[nH]c2c1 | CCOc1ccc2nc(SC(C)C)[nH]c2c1 | {
"plogp": {
"source": -0.51,
"target": 1.92,
"change": 2.43
},
"qed": {
"source": 0.33,
"target": 0.83,
"change": 0.5
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.51,
"target": 0.85,
"change": 0.34
},
"mutagenicity": {
... | 5 | train | seen | CCOc1ccc2nc(SC(C)C)[nH]c2c1 | bbbp+plogp+qed |
mumoinstruct:train:8c6e117b6de5e972 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Nc1ccccc1N1CCOCC1)c1cccc(S(=O)(=O)N2CCCCCC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> COc1cccc(C(=O)Nc2ccccc2N2CCOCC2)c1 </SMILES> | {"source_smiles": "O=C(Nc1ccccc1N1CCOCC1)c1cccc(S(=O)(=O)N2CCCCCC2)c1", "properties": {"plogp": {"source": -1.52, "target": 2.0, "change": 3.52}, "qed": {"source": 0.77, "target": 0.94, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.75, "target": 0.96, "change": 0.21}, "mut... | bbbp+plogp+qed | O=C(Nc1ccccc1N1CCOCC1)c1cccc(S(=O)(=O)N2CCCCCC2)c1 | COc1cccc(C(=O)Nc2ccccc2N2CCOCC2)c1 | {
"plogp": {
"source": -1.52,
"target": 2,
"change": 3.52
},
"qed": {
"source": 0.77,
"target": 0.94,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.75,
"target": 0.96,
"change": 0.21
},
"mutagenicity": {
"... | 1 | train | seen | COc1cccc(C(=O)Nc2ccccc2N2CCOCC2)c1 | bbbp+plogp+qed |
mumoinstruct:train:55f84528cbb87b34 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NC(C)c1ccc(OC2CCN(c3cccc(N4CCCOCC4)n3)C2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> CC(=O)NC(C)c1ccc(OC2CCN(c3ccc(F)c(C)n3)C2)cc1 </SMILES> | {"source_smiles": "CC(=O)NC(C)c1ccc(OC2CCN(c3cccc(N4CCCOCC4)n3)C2)cc1", "properties": {"plogp": {"source": -2.97, "target": 0.83, "change": 3.8}, "qed": {"source": 0.77, "target": 0.89, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.61, "target": 0.88, "change": 0.27}, "... | bbbp+plogp+qed | CC(=O)NC(C)c1ccc(OC2CCN(c3cccc(N4CCCOCC4)n3)C2)cc1 | CC(=O)NC(C)c1ccc(OC2CCN(c3ccc(F)c(C)n3)C2)cc1 | {
"plogp": {
"source": -2.97,
"target": 0.83,
"change": 3.8
},
"qed": {
"source": 0.77,
"target": 0.89,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.61,
"target": 0.88,
"change": 0.27
},
"mutagenicity"... | 1 | train | seen | CC(=O)NC(C)c1ccc(OC2CCN(c3ccc(F)c(C)n3)C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:15d55005a744fa9d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1CC(c2ccccc2O)Oc2cc(O)cc(O)c21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should o... | <SMILES> Cc1cc2c(c(C)c1Cl)C(=O)CC(c1ccccc1O)O2 </SMILES> | {"source_smiles": "O=C1CC(c2ccccc2O)Oc2cc(O)cc(O)c21", "properties": {"plogp": {"source": 0.42, "target": 1.63, "change": 1.21}, "qed": {"source": 0.74, "target": 0.85, "change": 0.11}, "drd2": {"source": 0.02, "target": 0.01, "change": -0.01}, "bbbp": {"source": 0.47, "target": 0.69, "change": 0.22}, "mutagenicity": {... | bbbp+plogp+qed | O=C1CC(c2ccccc2O)Oc2cc(O)cc(O)c21 | Cc1cc2c(c(C)c1Cl)C(=O)CC(c1ccccc1O)O2 | {
"plogp": {
"source": 0.42,
"target": 1.63,
"change": 1.21
},
"qed": {
"source": 0.74,
"target": 0.85,
"change": 0.11
},
"drd2": {
"source": 0.02,
"target": 0.01,
"change": -0.01
},
"bbbp": {
"source": 0.47,
"target": 0.69,
"change": 0.22
},
"mutagenici... | 1 | train | seen | Cc1cc2c(c(C)c1Cl)C(=O)CC(c1ccccc1O)O2 | bbbp+plogp+qed |
mumoinstruct:train:0814037bc58c40f9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Nc1nncs1)c1ccc(O)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only conta... | <SMILES> CC(C)Oc1ccc(C(=O)Nc2nncs2)cn1 </SMILES> | {"source_smiles": "O=C(Nc1nncs1)c1ccc(O)nc1", "properties": {"plogp": {"source": -0.37, "target": 0.7, "change": 1.07}, "qed": {"source": 0.79, "target": 0.91, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.35, "target": 0.75, "change": 0.4}, "mutagenicity": {"source": 0.29... | bbbp+plogp+qed | O=C(Nc1nncs1)c1ccc(O)nc1 | CC(C)Oc1ccc(C(=O)Nc2nncs2)cn1 | {
"plogp": {
"source": -0.37,
"target": 0.7,
"change": 1.07
},
"qed": {
"source": 0.79,
"target": 0.91,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.35,
"target": 0.75,
"change": 0.4
},
"mutagenicity": {
... | 1 | train | seen | CC(C)Oc1ccc(C(=O)Nc2nncs2)cn1 | bbbp+plogp+qed |
mumoinstruct:train:2230dad20a6122f6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1cc(C(=O)NC2CCN(C(c3ccc(C#N)cc3)c3cccnc3)CC2)cn1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> CC(C)(C)OC(=O)NC1CCN(C(c2ccc(C#N)cc2)c2cccnc2)CC1 </SMILES> | {"source_smiles": "Cn1cc(C(=O)NC2CCN(C(c3ccc(C#N)cc3)c3cccnc3)CC2)cn1", "properties": {"plogp": {"source": 0.53, "target": 1.6, "change": 1.07}, "qed": {"source": 0.71, "target": 0.85, "change": 0.14}, "drd2": {"source": 0.06, "target": 0.09, "change": 0.03}, "bbbp": {"source": 0.66, "target": 0.88, "change": 0.22}, "m... | bbbp+plogp+qed | Cn1cc(C(=O)NC2CCN(C(c3ccc(C#N)cc3)c3cccnc3)CC2)cn1 | CC(C)(C)OC(=O)NC1CCN(C(c2ccc(C#N)cc2)c2cccnc2)CC1 | {
"plogp": {
"source": 0.53,
"target": 1.6,
"change": 1.07
},
"qed": {
"source": 0.71,
"target": 0.85,
"change": 0.14
},
"drd2": {
"source": 0.06,
"target": 0.09,
"change": 0.03
},
"bbbp": {
"source": 0.66,
"target": 0.88,
"change": 0.22
},
"mutagenicity... | 5 | train | seen | CC(C)(C)OC(=O)NC1CCN(C(c2ccc(C#N)cc2)c2cccnc2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:320f3a939a460b1d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc(NC(=O)c2cccc(C(=O)O)n2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> NS(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc(NC(=O)c2cccc(C(=O)O)n2)cc1", "properties": {"plogp": {"source": 0.29, "target": 1.5, "change": 1.21}, "qed": {"source": 0.76, "target": 0.89, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.26, "target": 0.79, "change": 0.53}, "mutagenicity... | bbbp+plogp+qed | NS(=O)(=O)c1ccc(NC(=O)c2cccc(C(=O)O)n2)cc1 | NS(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1 | {
"plogp": {
"source": 0.29,
"target": 1.5,
"change": 1.21
},
"qed": {
"source": 0.76,
"target": 0.89,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.26,
"target": 0.79,
"change": 0.53
},
"mutagenicity": {
... | 4 | train | seen | NS(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:2d9644ac6fe1c1b2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2c(c(OC)c1OC)-c1ccc([S+](C)[O-])c(=O)cc1C(NC(C)=O)CC2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase ... | <SMILES> COc1cc2c(c(OC)c1OC)-c1ccc(F)c(=O)cc1C(NC(C)=O)CC2 </SMILES> | {"source_smiles": "COc1cc2c(c(OC)c1OC)-c1ccc([S+](C)[O-])c(=O)cc1C(NC(C)=O)CC2", "properties": {"plogp": {"source": -4.17, "target": -2.91, "change": 1.26}, "qed": {"source": 0.73, "target": 0.87, "change": 0.14}, "drd2": {"source": 0.02, "target": 0.02, "change": 0.0}, "bbbp": {"source": 0.72, "target": 0.94, "change"... | bbbp+plogp+qed | COc1cc2c(c(OC)c1OC)-c1ccc([S+](C)[O-])c(=O)cc1C(NC(C)=O)CC2 | COc1cc2c(c(OC)c1OC)-c1ccc(F)c(=O)cc1C(NC(C)=O)CC2 | {
"plogp": {
"source": -4.17,
"target": -2.91,
"change": 1.26
},
"qed": {
"source": 0.73,
"target": 0.87,
"change": 0.14
},
"drd2": {
"source": 0.02,
"target": 0.02,
"change": 0
},
"bbbp": {
"source": 0.72,
"target": 0.94,
"change": 0.22
},
"mutagenicity... | 1 | train | seen | COc1cc2c(c(OC)c1OC)-c1ccc(F)c(=O)cc1C(NC(C)=O)CC2 | bbbp+plogp+qed |
mumoinstruct:train:9c879d7baf868ce9 | 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(c3ccc4c(c3)OCCO4)C2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase ... | <SMILES> CCOc1ccc(C(=O)NC2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1 </SMILES> | {"source_smiles": "CN(C)S(=O)(=O)c1ccc(C(=O)NC2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1", "properties": {"plogp": {"source": -0.31, "target": 0.69, "change": 1.0}, "qed": {"source": 0.74, "target": 0.86, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.65, "target": 0.86, "change": 0.... | bbbp+plogp+qed | CN(C)S(=O)(=O)c1ccc(C(=O)NC2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1 | CCOc1ccc(C(=O)NC2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1 | {
"plogp": {
"source": -0.31,
"target": 0.69,
"change": 1
},
"qed": {
"source": 0.74,
"target": 0.86,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.65,
"target": 0.86,
"change": 0.21
},
"mutagenicity": {
"... | 4 | train | seen | CCOc1ccc(C(=O)NC2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:8fe530dfe680192a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(Nc1nccc(N2C(=O)OCC2C(C)C)n1)c1ccc(S(N)(=O)=O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CC(Nc1nccc(N2C(=O)OCC2C(C)C)n1)c1cccc(Cl)c1 </SMILES> | {"source_smiles": "CC(Nc1nccc(N2C(=O)OCC2C(C)C)n1)c1ccc(S(N)(=O)=O)cc1", "properties": {"plogp": {"source": -0.36, "target": 1.12, "change": 1.48}, "qed": {"source": 0.75, "target": 0.86, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.46, "target": 0.79, "change": 0.33}, "m... | bbbp+plogp+qed | CC(Nc1nccc(N2C(=O)OCC2C(C)C)n1)c1ccc(S(N)(=O)=O)cc1 | CC(Nc1nccc(N2C(=O)OCC2C(C)C)n1)c1cccc(Cl)c1 | {
"plogp": {
"source": -0.36,
"target": 1.12,
"change": 1.48
},
"qed": {
"source": 0.75,
"target": 0.86,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.46,
"target": 0.79,
"change": 0.33
},
"mutagenicity": {
... | 5 | train | seen | CC(Nc1nccc(N2C(=O)OCC2C(C)C)n1)c1cccc(Cl)c1 | bbbp+plogp+qed |
mumoinstruct:train:b7ca900b5230ed60 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CC[NH+](c2ccc(NC(=O)NC3C4CCC(C4)C3CO)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CCc1ccc(NC(=O)NC2C3CCC(C3)C2CO)cc1 </SMILES> | {"source_smiles": "CC1CC[NH+](c2ccc(NC(=O)NC3C4CCC(C4)C3CO)cc2)CC1", "properties": {"plogp": {"source": -2.85, "target": -0.74, "change": 2.11}, "qed": {"source": 0.67, "target": 0.8, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.61, "target": 0.96, "change": 0.35}, "mu... | bbbp+plogp+qed | CC1CC[NH+](c2ccc(NC(=O)NC3C4CCC(C4)C3CO)cc2)CC1 | CCc1ccc(NC(=O)NC2C3CCC(C3)C2CO)cc1 | {
"plogp": {
"source": -2.85,
"target": -0.74,
"change": 2.11
},
"qed": {
"source": 0.67,
"target": 0.8,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.61,
"target": 0.96,
"change": 0.35
},
"mutagenicity... | 0 | train | seen | CCc1ccc(NC(=O)NC2C3CCC(C3)C2CO)cc1 | bbbp+plogp+qed |
mumoinstruct:train:597d712a55c92a89 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(c1ccc(C(=O)[n+]2ccc[nH]2)cc1)C(N)C(=O)N1CCC(F)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CC(c1ccc(-c2ccccc2)cc1)C(N)C(=O)N1CCC(F)C1 </SMILES> | {"source_smiles": "CC(c1ccc(C(=O)[n+]2ccc[nH]2)cc1)C(N)C(=O)N1CCC(F)C1", "properties": {"plogp": {"source": -2.22, "target": 0.76, "change": 2.98}, "qed": {"source": 0.81, "target": 0.94, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.76, "target": 0.98, "change": 0.22},... | bbbp+plogp+qed | CC(c1ccc(C(=O)[n+]2ccc[nH]2)cc1)C(N)C(=O)N1CCC(F)C1 | CC(c1ccc(-c2ccccc2)cc1)C(N)C(=O)N1CCC(F)C1 | {
"plogp": {
"source": -2.22,
"target": 0.76,
"change": 2.98
},
"qed": {
"source": 0.81,
"target": 0.94,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.76,
"target": 0.98,
"change": 0.22
},
"mutagenicity... | 4 | train | seen | CC(c1ccc(-c2ccccc2)cc1)C(N)C(=O)N1CCC(F)C1 | bbbp+plogp+qed |
mumoinstruct:train:3349322e53e47a18 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCCc1cccc(C=NNC(=O)CN2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)c1O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> CCCc1cccc(C=NNC(=O)CN2CCN(Cc3ccc(F)cc3)CC2)c1O </SMILES> | {"source_smiles": "CCCc1cccc(C=NNC(=O)CN2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)c1O", "properties": {"plogp": {"source": 0.1, "target": 1.32, "change": 1.22}, "qed": {"source": 0.37, "target": 0.52, "change": 0.15}, "drd2": {"source": 0.07, "target": 0.54, "change": 0.47}, "bbbp": {"source": 0.51, "target": 0.85, "change": 0.34... | bbbp+plogp+qed | CCCc1cccc(C=NNC(=O)CN2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)c1O | CCCc1cccc(C=NNC(=O)CN2CCN(Cc3ccc(F)cc3)CC2)c1O | {
"plogp": {
"source": 0.1,
"target": 1.32,
"change": 1.22
},
"qed": {
"source": 0.37,
"target": 0.52,
"change": 0.15
},
"drd2": {
"source": 0.07,
"target": 0.54,
"change": 0.47
},
"bbbp": {
"source": 0.51,
"target": 0.85,
"change": 0.34
},
"mutagenicity... | 5 | train | seen | CCCc1cccc(C=NNC(=O)CN2CCN(Cc3ccc(F)cc3)CC2)c1O | bbbp+plogp+qed |
mumoinstruct:train:2a26385f1bc965a7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1nc2ccc(NC(=O)c3ccc(S(=O)(=O)NC(C)CO)cc3)cc2s1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> CCc1ccc(C(=O)Nc2ccc3nc(C)sc3c2)cc1 </SMILES> | {"source_smiles": "Cc1nc2ccc(NC(=O)c3ccc(S(=O)(=O)NC(C)CO)cc3)cc2s1", "properties": {"plogp": {"source": 0.78, "target": 3.07, "change": 2.29}, "qed": {"source": 0.58, "target": 0.78, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.24, "target": 0.91, "change": 0.67}, "mutage... | bbbp+plogp+qed | Cc1nc2ccc(NC(=O)c3ccc(S(=O)(=O)NC(C)CO)cc3)cc2s1 | CCc1ccc(C(=O)Nc2ccc3nc(C)sc3c2)cc1 | {
"plogp": {
"source": 0.78,
"target": 3.07,
"change": 2.29
},
"qed": {
"source": 0.58,
"target": 0.78,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.24,
"target": 0.91,
"change": 0.67
},
"mutagenicity": {
... | 0 | train | seen | CCc1ccc(C(=O)Nc2ccc3nc(C)sc3c2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:2514b83bef79f7d8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1Nc1c(NCCN)c(=O)c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> CC1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1NC(N)=O </SMILES> | {"source_smiles": "CC1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1Nc1c(NCCN)c(=O)c1=O", "properties": {"plogp": {"source": 0.02, "target": 1.09, "change": 1.07}, "qed": {"source": 0.34, "target": 0.73, "change": 0.39}, "drd2": {"source": 0.3, "target": 0.03, "change": -0.27}, "bbbp": {"source": 0.62, "target": 0.93, "change... | bbbp+plogp+qed | CC1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1Nc1c(NCCN)c(=O)c1=O | CC1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1NC(N)=O | {
"plogp": {
"source": 0.02,
"target": 1.09,
"change": 1.07
},
"qed": {
"source": 0.34,
"target": 0.73,
"change": 0.39
},
"drd2": {
"source": 0.3,
"target": 0.03,
"change": -0.27
},
"bbbp": {
"source": 0.62,
"target": 0.93,
"change": 0.31
},
"mutagenicit... | 2 | train | seen | CC1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1NC(N)=O | bbbp+plogp+qed |
mumoinstruct:train:00e804a37c51852e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CCc2[nH]c(=O)c(C(=O)NCC[NH+](C)C)cc2C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> CCCCCNC(=O)c1cc2c([nH]c1=O)CCC(C)C2 </SMILES> | {"source_smiles": "CC1CCc2[nH]c(=O)c(C(=O)NCC[NH+](C)C)cc2C1", "properties": {"plogp": {"source": -3.02, "target": 0.48, "change": 3.5}, "qed": {"source": 0.69, "target": 0.81, "change": 0.12}, "drd2": {"source": 0.06, "target": 0.05, "change": -0.01}, "bbbp": {"source": 0.47, "target": 0.96, "change": 0.49}, "mutageni... | bbbp+plogp+qed | CC1CCc2[nH]c(=O)c(C(=O)NCC[NH+](C)C)cc2C1 | CCCCCNC(=O)c1cc2c([nH]c1=O)CCC(C)C2 | {
"plogp": {
"source": -3.02,
"target": 0.48,
"change": 3.5
},
"qed": {
"source": 0.69,
"target": 0.81,
"change": 0.12
},
"drd2": {
"source": 0.06,
"target": 0.05,
"change": -0.01
},
"bbbp": {
"source": 0.47,
"target": 0.96,
"change": 0.49
},
"mutagenici... | 5 | train | seen | CCCCCNC(=O)c1cc2c([nH]c1=O)CCC(C)C2 | bbbp+plogp+qed |
mumoinstruct:train:da3b25ca1370133e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOc1ccccc1-c1cccc(C(=O)N2CCC(C[NH+](C)CC)C2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CCOc1ccccc1-c1cccc(C(=O)N2CCC(CO)C2)c1 </SMILES> | {"source_smiles": "CCOc1ccccc1-c1cccc(C(=O)N2CCC(C[NH+](C)CC)C2)c1", "properties": {"plogp": {"source": -0.14, "target": 1.54, "change": 1.68}, "qed": {"source": 0.82, "target": 0.92, "change": 0.1}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.69, "target": 0.93, "change": 0.24}, "mutage... | bbbp+plogp+qed | CCOc1ccccc1-c1cccc(C(=O)N2CCC(C[NH+](C)CC)C2)c1 | CCOc1ccccc1-c1cccc(C(=O)N2CCC(CO)C2)c1 | {
"plogp": {
"source": -0.14,
"target": 1.54,
"change": 1.68
},
"qed": {
"source": 0.82,
"target": 0.92,
"change": 0.1
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.69,
"target": 0.93,
"change": 0.24
},
"mutagenicity": {
... | 1 | train | seen | CCOc1ccccc1-c1cccc(C(=O)N2CCC(CO)C2)c1 | bbbp+plogp+qed |
mumoinstruct:train:89e03874e8516683 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C(=O)NCC(C)[NH+](C)C1CC1)n1c([S-])nnc1-c1cccs1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> CSC(C)(C)CNC(=O)C(C)n1c([S-])nnc1-c1cccs1 </SMILES> | {"source_smiles": "CC(C(=O)NCC(C)[NH+](C)C1CC1)n1c([S-])nnc1-c1cccs1", "properties": {"plogp": {"source": -3.33, "target": -0.7, "change": 2.63}, "qed": {"source": 0.71, "target": 0.81, "change": 0.1}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.33, "target": 0.67, "change": 0.34}, "muta... | bbbp+plogp+qed | CC(C(=O)NCC(C)[NH+](C)C1CC1)n1c([S-])nnc1-c1cccs1 | CSC(C)(C)CNC(=O)C(C)n1c([S-])nnc1-c1cccs1 | {
"plogp": {
"source": -3.33,
"target": -0.7,
"change": 2.63
},
"qed": {
"source": 0.71,
"target": 0.81,
"change": 0.1
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.33,
"target": 0.67,
"change": 0.34
},
"mutagenicity": {
... | 5 | train | seen | CSC(C)(C)CNC(=O)C(C)n1c([S-])nnc1-c1cccs1 | bbbp+plogp+qed |
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