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:6d3c611598cc0229 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNCC(=O)NC1c2cc(C#N)ccc2OC(C)(C)C1O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should... | <SMILES> CC1(C)Oc2ccc(C#N)cc2C(NC(=O)c2cccc(F)c2)C1O </SMILES> | {"source_smiles": "CNCC(=O)NC1c2cc(C#N)ccc2OC(C)(C)C1O", "properties": {"plogp": {"source": -1.6, "target": 0.27, "change": 1.87}, "qed": {"source": 0.75, "target": 0.88, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.18, "target": 0.51, "change": 0.33}, "mutagenicity": ... | bbbp+plogp+qed | CNCC(=O)NC1c2cc(C#N)ccc2OC(C)(C)C1O | CC1(C)Oc2ccc(C#N)cc2C(NC(=O)c2cccc(F)c2)C1O | {
"plogp": {
"source": -1.6,
"target": 0.27,
"change": 1.87
},
"qed": {
"source": 0.75,
"target": 0.88,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.18,
"target": 0.51,
"change": 0.33
},
"mutagenicity"... | 1 | train | seen | CC1(C)Oc2ccc(C#N)cc2C(NC(=O)c2cccc(F)c2)C1O | bbbp+plogp+qed |
mumoinstruct:train:782832f537afb9bf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CNC(=O)Nc1ccc(-n2cccn2)nc1)Nc1cccnc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> O=C(NCc1ccccc1)Nc1ccc(-n2cccn2)nc1 </SMILES> | {"source_smiles": "O=C(CNC(=O)Nc1ccc(-n2cccn2)nc1)Nc1cccnc1", "properties": {"plogp": {"source": 0.43, "target": 1.58, "change": 1.15}, "qed": {"source": 0.65, "target": 0.78, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.69, "target": 0.91, "change": 0.22}, "mutagenici... | bbbp+plogp+qed | O=C(CNC(=O)Nc1ccc(-n2cccn2)nc1)Nc1cccnc1 | O=C(NCc1ccccc1)Nc1ccc(-n2cccn2)nc1 | {
"plogp": {
"source": 0.43,
"target": 1.58,
"change": 1.15
},
"qed": {
"source": 0.65,
"target": 0.78,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.69,
"target": 0.91,
"change": 0.22
},
"mutagenicity"... | 5 | train | seen | O=C(NCc1ccccc1)Nc1ccc(-n2cccn2)nc1 | bbbp+plogp+qed |
mumoinstruct:train:b29c4e01581b9810 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)Nc1nn[nH]n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C </SMILES> | {"source_smiles": "Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)Nc1nn[nH]n1", "properties": {"plogp": {"source": -1.36, "target": 0.32, "change": 1.68}, "qed": {"source": 0.47, "target": 0.9, "change": 0.43}, "drd2": {"source": 0.02, "target": 0.24, "change": 0.22}, "bbbp": {"source": 0.4, "target": 0.82, "change": 0.42... | bbbp+plogp+qed | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)Nc1nn[nH]n1 | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C | {
"plogp": {
"source": -1.36,
"target": 0.32,
"change": 1.68
},
"qed": {
"source": 0.47,
"target": 0.9,
"change": 0.43
},
"drd2": {
"source": 0.02,
"target": 0.24,
"change": 0.22
},
"bbbp": {
"source": 0.4,
"target": 0.82,
"change": 0.42
},
"mutagenicity... | 5 | train | seen | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C | bbbp+plogp+qed |
mumoinstruct:train:1c4eec138c3122a1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1cc2c(cc1O)CCN(C(=S)NCCc1ccc(Cl)cc1)CC2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> CS(=O)(=O)Nc1ccc2c(c1)CCN(C(=S)NCCc1ccc(Cl)cc1)C2 </SMILES> | {"source_smiles": "Oc1cc2c(cc1O)CCN(C(=S)NCCc1ccc(Cl)cc1)CC2", "properties": {"plogp": {"source": -1.81, "target": 1.61, "change": 3.42}, "qed": {"source": 0.57, "target": 0.72, "change": 0.15}, "drd2": {"source": 0.34, "target": 0.0, "change": -0.34}, "bbbp": {"source": 0.39, "target": 0.84, "change": 0.45}, "mutageni... | bbbp+plogp+qed | Oc1cc2c(cc1O)CCN(C(=S)NCCc1ccc(Cl)cc1)CC2 | CS(=O)(=O)Nc1ccc2c(c1)CCN(C(=S)NCCc1ccc(Cl)cc1)C2 | {
"plogp": {
"source": -1.81,
"target": 1.61,
"change": 3.42
},
"qed": {
"source": 0.57,
"target": 0.72,
"change": 0.15
},
"drd2": {
"source": 0.34,
"target": 0,
"change": -0.34
},
"bbbp": {
"source": 0.39,
"target": 0.84,
"change": 0.45
},
"mutagenicity... | 2 | train | seen | CS(=O)(=O)Nc1ccc2c(c1)CCN(C(=S)NCCc1ccc(Cl)cc1)C2 | bbbp+plogp+qed |
mumoinstruct:train:d5f82c9c37eb44e0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(C(CO)CO)N1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QE... | <SMILES> CN1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 </SMILES> | {"source_smiles": "O=C(C(CO)CO)N1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1", "properties": {"plogp": {"source": -1.28, "target": 0.04, "change": 1.32}, "qed": {"source": 0.58, "target": 0.78, "change": 0.2}, "drd2": {"source": 0.02, "target": 0.55, "change": 0.53}, "bbbp": {"source": 0.51, "target": 0.97, "change": 0... | bbbp+plogp+qed | O=C(C(CO)CO)N1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 | CN1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 | {
"plogp": {
"source": -1.28,
"target": 0.04,
"change": 1.32
},
"qed": {
"source": 0.58,
"target": 0.78,
"change": 0.2
},
"drd2": {
"source": 0.02,
"target": 0.55,
"change": 0.53
},
"bbbp": {
"source": 0.51,
"target": 0.97,
"change": 0.46
},
"mutagenicit... | 1 | train | seen | CN1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 | bbbp+plogp+qed |
mumoinstruct:train:5a3a3cfdc2f4c8a1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(N4CC5CCC(C4)O5)n3)C2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> COc1cccc(N2CCC(Oc3ccc(C(C)NC(C)=O)cc3)C2)n1 </SMILES> | {"source_smiles": "CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(N4CC5CCC(C4)O5)n3)C2)cc1", "properties": {"plogp": {"source": -1.36, "target": 0.6, "change": 1.96}, "qed": {"source": 0.74, "target": 0.86, "change": 0.12}, "drd2": {"source": 0.04, "target": 0.0, "change": -0.04}, "bbbp": {"source": 0.58, "target": 0.85, "change": 0.2... | bbbp+plogp+qed | CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(N4CC5CCC(C4)O5)n3)C2)cc1 | COc1cccc(N2CCC(Oc3ccc(C(C)NC(C)=O)cc3)C2)n1 | {
"plogp": {
"source": -1.36,
"target": 0.6,
"change": 1.96
},
"qed": {
"source": 0.74,
"target": 0.86,
"change": 0.12
},
"drd2": {
"source": 0.04,
"target": 0,
"change": -0.04
},
"bbbp": {
"source": 0.58,
"target": 0.85,
"change": 0.27
},
"mutagenicity"... | 2 | train | seen | COc1cccc(N2CCC(Oc3ccc(C(C)NC(C)=O)cc3)C2)n1 | bbbp+plogp+qed |
mumoinstruct:train:e9df980c2d2d999b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1Cc2ccc(NS(=O)(=O)c3ccc4c(c3)NC(=O)CO4)cc2N1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CC(C)c1cccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)c1 </SMILES> | {"source_smiles": "O=C1Cc2ccc(NS(=O)(=O)c3ccc4c(c3)NC(=O)CO4)cc2N1", "properties": {"plogp": {"source": 0.06, "target": 1.54, "change": 1.48}, "qed": {"source": 0.76, "target": 0.89, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.47, "target": 0.76, "change": 0.29}, "mutage... | bbbp+plogp+qed | O=C1Cc2ccc(NS(=O)(=O)c3ccc4c(c3)NC(=O)CO4)cc2N1 | CC(C)c1cccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)c1 | {
"plogp": {
"source": 0.06,
"target": 1.54,
"change": 1.48
},
"qed": {
"source": 0.76,
"target": 0.89,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.47,
"target": 0.76,
"change": 0.29
},
"mutagenicity": {
... | 1 | train | seen | CC(C)c1cccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)c1 | bbbp+plogp+qed |
mumoinstruct:train:2ab7ffc33357dbe6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cn[nH]c1C1COCCN1C(=O)c1ccc2[nH]nnc2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> COc1ccc(C(=O)N2CCOCC2c2[nH]ncc2C)cc1F </SMILES> | {"source_smiles": "Cc1cn[nH]c1C1COCCN1C(=O)c1ccc2[nH]nnc2c1", "properties": {"plogp": {"source": -1.29, "target": -0.07, "change": 1.22}, "qed": {"source": 0.74, "target": 0.94, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.56, "target": 0.91, "change": 0.35}, "mutagenicity... | bbbp+plogp+qed | Cc1cn[nH]c1C1COCCN1C(=O)c1ccc2[nH]nnc2c1 | COc1ccc(C(=O)N2CCOCC2c2[nH]ncc2C)cc1F | {
"plogp": {
"source": -1.29,
"target": -0.07,
"change": 1.22
},
"qed": {
"source": 0.74,
"target": 0.94,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.56,
"target": 0.91,
"change": 0.35
},
"mutagenicity": {
... | 5 | train | seen | COc1ccc(C(=O)N2CCOCC2c2[nH]ncc2C)cc1F | bbbp+plogp+qed |
mumoinstruct:train:f7d813f34f08b4c9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(NC(=O)c1cccnc1)C(=O)O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only conta... | <SMILES> CC(CCc1ccccc1)NC(=O)c1cccnc1 </SMILES> | {"source_smiles": "CC(NC(=O)c1cccnc1)C(=O)O", "properties": {"plogp": {"source": -0.31, "target": 1.58, "change": 1.89}, "qed": {"source": 0.72, "target": 0.89, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.66, "target": 0.94, "change": 0.28}, "mutagenicity": {"source": 0.... | bbbp+plogp+qed | CC(NC(=O)c1cccnc1)C(=O)O | CC(CCc1ccccc1)NC(=O)c1cccnc1 | {
"plogp": {
"source": -0.31,
"target": 1.58,
"change": 1.89
},
"qed": {
"source": 0.72,
"target": 0.89,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.66,
"target": 0.94,
"change": 0.28
},
"mutagenicity": {
... | 2 | train | seen | CC(CCc1ccccc1)NC(=O)c1cccnc1 | bbbp+plogp+qed |
mumoinstruct:train:ec1c6fd3cb71c0ff | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cn(-c2ccccc2Cl)nc1NC(=O)NC(C)C(C)(C)C[NH+](C)C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> Cc1cn(-c2ccccc2Cl)nc1NC(=O)NC(C)C1CC1 </SMILES> | {"source_smiles": "Cc1cn(-c2ccccc2Cl)nc1NC(=O)NC(C)C(C)(C)C[NH+](C)C", "properties": {"plogp": {"source": -0.78, "target": 1.28, "change": 2.06}, "qed": {"source": 0.72, "target": 0.9, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.71, "target": 0.98, "change": 0.27}, "muta... | bbbp+plogp+qed | Cc1cn(-c2ccccc2Cl)nc1NC(=O)NC(C)C(C)(C)C[NH+](C)C | Cc1cn(-c2ccccc2Cl)nc1NC(=O)NC(C)C1CC1 | {
"plogp": {
"source": -0.78,
"target": 1.28,
"change": 2.06
},
"qed": {
"source": 0.72,
"target": 0.9,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.71,
"target": 0.98,
"change": 0.27
},
"mutagenicity": {
... | 1 | train | seen | Cc1cn(-c2ccccc2Cl)nc1NC(=O)NC(C)C1CC1 | bbbp+plogp+qed |
mumoinstruct:train:9a50a738dfeb8abb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (p... | <SMILES> Oc1ccc2c3c1OC1c4oc5ccccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -29.03, "target": -25.88, "change": 3.15}, "qed": {"source": 0.25, "target": 0.67, "change": 0.42}, "drd2": {"source": 0.03, "target": 0.95, "change": 0.92}, "bbbp": {"source":... | bbbp+plogp+qed | NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1c4oc5ccccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -29.03,
"target": -25.88,
"change": 3.15
},
"qed": {
"source": 0.25,
"target": 0.67,
"change": 0.42
},
"drd2": {
"source": 0.03,
"target": 0.95,
"change": 0.92
},
"bbbp": {
"source": 0.62,
"target": 0.97,
"change": 0.35
},
"mutagen... | 0 | train | seen | Oc1ccc2c3c1OC1c4oc5ccccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | bbbp+plogp+qed |
mumoinstruct:train:5e30de0674fdf554 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(S(N)(=O)=O)nc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> COc1ccc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)cn1 </SMILES> | {"source_smiles": "Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(S(N)(=O)=O)nc2)cc1", "properties": {"plogp": {"source": -0.16, "target": 1.1, "change": 1.26}, "qed": {"source": 0.72, "target": 0.9, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.41, "target": 0.66, "change": 0.25}, "mutagen... | bbbp+plogp+qed | Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(S(N)(=O)=O)nc2)cc1 | COc1ccc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)cn1 | {
"plogp": {
"source": -0.16,
"target": 1.1,
"change": 1.26
},
"qed": {
"source": 0.72,
"target": 0.9,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.41,
"target": 0.66,
"change": 0.25
},
"mutagenicity": {
... | 2 | train | seen | COc1ccc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)cn1 | bbbp+plogp+qed |
mumoinstruct:train:4350c44249f269d6 | 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(NC(=O)C1CSC2c3ccccc3C(=O)N12)c1ccccc1 </SMILES> | {"source_smiles": "CC(NC(=O)C1CSC2c3ccccc3C(=O)N12)C(=O)NC1CCCCCC1", "properties": {"plogp": {"source": -3.54, "target": 0.59, "change": 4.13}, "qed": {"source": 0.76, "target": 0.94, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.67, "target": 0.88, "change": 0.21}, "mutag... | bbbp+plogp+qed | CC(NC(=O)C1CSC2c3ccccc3C(=O)N12)C(=O)NC1CCCCCC1 | CC(NC(=O)C1CSC2c3ccccc3C(=O)N12)c1ccccc1 | {
"plogp": {
"source": -3.54,
"target": 0.59,
"change": 4.13
},
"qed": {
"source": 0.76,
"target": 0.94,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.67,
"target": 0.88,
"change": 0.21
},
"mutagenicity": {
... | 2 | train | seen | CC(NC(=O)C1CSC2c3ccccc3C(=O)N12)c1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:de068a2c8c708745 | 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(Cl)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": -0.14, "change": 2.08}, "qed": {"source": 0.81, "target": 0.93, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.76, "target": 0.99, "change": 0.23},... | bbbp+plogp+qed | CC(c1ccc(C(=O)[n+]2ccc[nH]2)cc1)C(N)C(=O)N1CCC(F)C1 | CC(c1ccc(Cl)cc1)C(N)C(=O)N1CCC(F)C1 | {
"plogp": {
"source": -2.22,
"target": -0.14,
"change": 2.08
},
"qed": {
"source": 0.81,
"target": 0.93,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.76,
"target": 0.99,
"change": 0.23
},
"mutagenicity... | 2 | train | seen | CC(c1ccc(Cl)cc1)C(N)C(=O)N1CCC(F)C1 | bbbp+plogp+qed |
mumoinstruct:train:f263e44ed092b39b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Nc1ccnc(NC(=O)C2CC2C(=O)O)c1)c1c(Cl)cccc1Cl </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CCC(=O)Nc1cc(NC(=O)c2c(Cl)cccc2Cl)ccn1 </SMILES> | {"source_smiles": "O=C(Nc1ccnc(NC(=O)C2CC2C(=O)O)c1)c1c(Cl)cccc1Cl", "properties": {"plogp": {"source": 0.82, "target": 2.45, "change": 1.63}, "qed": {"source": 0.72, "target": 0.89, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.67, "target": 0.89, "change": 0.22}, "mutage... | bbbp+plogp+qed | O=C(Nc1ccnc(NC(=O)C2CC2C(=O)O)c1)c1c(Cl)cccc1Cl | CCC(=O)Nc1cc(NC(=O)c2c(Cl)cccc2Cl)ccn1 | {
"plogp": {
"source": 0.82,
"target": 2.45,
"change": 1.63
},
"qed": {
"source": 0.72,
"target": 0.89,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.67,
"target": 0.89,
"change": 0.22
},
"mutagenicity": {
... | 2 | train | seen | CCC(=O)Nc1cc(NC(=O)c2c(Cl)cccc2Cl)ccn1 | bbbp+plogp+qed |
mumoinstruct:train:af09e2c1c272e2ad | 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> O=[N+]([O-])c1ccc2[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": -19.21, "change": 9.6}, "qed": {"source": 0.26, "target": 0.41, "change": 0.15}, "drd2": {"source": 0.04, "target": 0.82, "change": 0.78}, "bbbp": {"source": 0.5... | bbbp+plogp+qed | Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 | O=[N+]([O-])c1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -28.81,
"target": -19.21,
"change": 9.6
},
"qed": {
"source": 0.26,
"target": 0.41,
"change": 0.15
},
"drd2": {
"source": 0.04,
"target": 0.82,
"change": 0.78
},
"bbbp": {
"source": 0.57,
"target": 0.9,
"change": 0.33
},
"mutagenic... | 5 | train | seen | O=[N+]([O-])c1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | bbbp+plogp+qed |
mumoinstruct:train:78d1989b5fe76e91 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NC1=C(NCCO)C(=O)c2ccccc2C1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> CCC(CC)NC1=C(NC(C)=O)C(=O)c2ccccc2C1=O </SMILES> | {"source_smiles": "CC(=O)NC1=C(NCCO)C(=O)c2ccccc2C1=O", "properties": {"plogp": {"source": -0.76, "target": 0.64, "change": 1.4}, "qed": {"source": 0.72, "target": 0.87, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.46, "target": 0.75, "change": 0.29}, "mutagenicity": {"so... | bbbp+plogp+qed | CC(=O)NC1=C(NCCO)C(=O)c2ccccc2C1=O | CCC(CC)NC1=C(NC(C)=O)C(=O)c2ccccc2C1=O | {
"plogp": {
"source": -0.76,
"target": 0.64,
"change": 1.4
},
"qed": {
"source": 0.72,
"target": 0.87,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.46,
"target": 0.75,
"change": 0.29
},
"mutagenicity": {
... | 1 | train | seen | CCC(CC)NC1=C(NC(C)=O)C(=O)c2ccccc2C1=O | bbbp+plogp+qed |
mumoinstruct:train:109085070a4895ba | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1nc(C)c(CC(=O)N2CCCC2C2CCC[NH+]2C)c(=O)[nH]1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> Cc1nc(C)c(CC(=O)N2CCCC2C2CCCCC2)c(=O)[nH]1 </SMILES> | {"source_smiles": "Cc1nc(C)c(CC(=O)N2CCCC2C2CCC[NH+]2C)c(=O)[nH]1", "properties": {"plogp": {"source": -3.74, "target": 0.25, "change": 3.99}, "qed": {"source": 0.8, "target": 0.93, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.18, "target": 0.96, "change": 0.78}, "muta... | bbbp+plogp+qed | Cc1nc(C)c(CC(=O)N2CCCC2C2CCC[NH+]2C)c(=O)[nH]1 | Cc1nc(C)c(CC(=O)N2CCCC2C2CCCCC2)c(=O)[nH]1 | {
"plogp": {
"source": -3.74,
"target": 0.25,
"change": 3.99
},
"qed": {
"source": 0.8,
"target": 0.93,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.18,
"target": 0.96,
"change": 0.78
},
"mutagenicity"... | 2 | train | seen | Cc1nc(C)c(CC(=O)N2CCCC2C2CCCCC2)c(=O)[nH]1 | bbbp+plogp+qed |
mumoinstruct:train:509f7cb9ef0a5a4d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CSCc1cc(F)ccc1CNC(=O)NC1CCCC([NH+](C)C)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> CSCc1cc(F)ccc1CNC(=O)NC1CCCCC1 </SMILES> | {"source_smiles": "CSCc1cc(F)ccc1CNC(=O)NC1CCCC([NH+](C)C)C1", "properties": {"plogp": {"source": -1.34, "target": 2.14, "change": 3.48}, "qed": {"source": 0.73, "target": 0.87, "change": 0.14}, "drd2": {"source": 0.02, "target": 0.0, "change": -0.02}, "bbbp": {"source": 0.75, "target": 0.99, "change": 0.24}, "mutageni... | bbbp+plogp+qed | CSCc1cc(F)ccc1CNC(=O)NC1CCCC([NH+](C)C)C1 | CSCc1cc(F)ccc1CNC(=O)NC1CCCCC1 | {
"plogp": {
"source": -1.34,
"target": 2.14,
"change": 3.48
},
"qed": {
"source": 0.73,
"target": 0.87,
"change": 0.14
},
"drd2": {
"source": 0.02,
"target": 0,
"change": -0.02
},
"bbbp": {
"source": 0.75,
"target": 0.99,
"change": 0.24
},
"mutagenicity... | 0 | train | seen | CSCc1cc(F)ccc1CNC(=O)NC1CCCCC1 | bbbp+plogp+qed |
mumoinstruct:train:4516247ce5e726c4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cc(C(=O)[O-])c(=O)c2ccc(C)nc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> CCn1cc(C(=O)NCCOC)c(=O)c2ccc(C)nc21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)[O-])c(=O)c2ccc(C)nc21", "properties": {"plogp": {"source": -1.13, "target": 0.22, "change": 1.35}, "qed": {"source": 0.73, "target": 0.84, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.53, "target": 0.94, "change": 0.41}, "mutagenicity": {"s... | bbbp+plogp+qed | CCn1cc(C(=O)[O-])c(=O)c2ccc(C)nc21 | CCn1cc(C(=O)NCCOC)c(=O)c2ccc(C)nc21 | {
"plogp": {
"source": -1.13,
"target": 0.22,
"change": 1.35
},
"qed": {
"source": 0.73,
"target": 0.84,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.53,
"target": 0.94,
"change": 0.41
},
"mutagenicity": {
... | 0 | train | seen | CCn1cc(C(=O)NCCOC)c(=O)c2ccc(C)nc21 | bbbp+plogp+qed |
mumoinstruct:train:8e71dd924f81b1cf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+]1CCCC(C(=O)NNC(=O)c2cccc([N+](=O)[O-])c2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> O=C(NNC(=O)C1CCCC(C(F)(F)F)C1)c1cccc([N+](=O)[O-])c1 </SMILES> | {"source_smiles": "C[NH+]1CCCC(C(=O)NNC(=O)c2cccc([N+](=O)[O-])c2)C1", "properties": {"plogp": {"source": -3.05, "target": 0.38, "change": 3.43}, "qed": {"source": 0.51, "target": 0.64, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.46, "target": 0.96, "change": 0.5}, "muta... | bbbp+plogp+qed | C[NH+]1CCCC(C(=O)NNC(=O)c2cccc([N+](=O)[O-])c2)C1 | O=C(NNC(=O)C1CCCC(C(F)(F)F)C1)c1cccc([N+](=O)[O-])c1 | {
"plogp": {
"source": -3.05,
"target": 0.38,
"change": 3.43
},
"qed": {
"source": 0.51,
"target": 0.64,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.46,
"target": 0.96,
"change": 0.5
},
"mutagenicity": {
... | 1 | train | seen | O=C(NNC(=O)C1CCCC(C(F)(F)F)C1)c1cccc([N+](=O)[O-])c1 | bbbp+plogp+qed |
mumoinstruct:train:6f40e18cff321c8d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1C(=O)CCC(C(=O)NCC(O)C[NH+](C)C)C1c1cccc(F)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> COCCCNC(=O)C1CCC(=O)N(C)C1c1cccc(F)c1 </SMILES> | {"source_smiles": "CN1C(=O)CCC(C(=O)NCC(O)C[NH+](C)C)C1c1cccc(F)c1", "properties": {"plogp": {"source": -3.33, "target": -0.15, "change": 3.18}, "qed": {"source": 0.64, "target": 0.81, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.27, "target": 1.0, "change": 0.73}, "mutag... | bbbp+plogp+qed | CN1C(=O)CCC(C(=O)NCC(O)C[NH+](C)C)C1c1cccc(F)c1 | COCCCNC(=O)C1CCC(=O)N(C)C1c1cccc(F)c1 | {
"plogp": {
"source": -3.33,
"target": -0.15,
"change": 3.18
},
"qed": {
"source": 0.64,
"target": 0.81,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.27,
"target": 1,
"change": 0.73
},
"mutagenicity": {
... | 2 | train | seen | COCCCNC(=O)C1CCC(=O)N(C)C1c1cccc(F)c1 | bbbp+plogp+qed |
mumoinstruct:train:c00417a53f9b66ce | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH2+]CCCNC(=O)CC1CCCCO1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only cont... | <SMILES> N#CCCCCNC(=O)CC1CCCCO1 </SMILES> | {"source_smiles": "C[NH2+]CCCNC(=O)CC1CCCCO1", "properties": {"plogp": {"source": -2.53, "target": 0.12, "change": 2.65}, "qed": {"source": 0.59, "target": 0.7, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.7, "target": 0.98, "change": 0.28}, "mutagenicity": {"source": 0.2... | bbbp+plogp+qed | C[NH2+]CCCNC(=O)CC1CCCCO1 | N#CCCCCNC(=O)CC1CCCCO1 | {
"plogp": {
"source": -2.53,
"target": 0.12,
"change": 2.65
},
"qed": {
"source": 0.59,
"target": 0.7,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.7,
"target": 0.98,
"change": 0.28
},
"mutagenicity": {
... | 4 | train | seen | N#CCCCCNC(=O)CC1CCCCO1 | bbbp+plogp+qed |
mumoinstruct:train:90b3ae717981d5da | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+]1CCCC1CNC(=O)C(=O)Nc1ccc(S(C)=O)c(F)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> CS(=O)c1ccc(NC(=O)C(=O)NCC2CCCCO2)cc1F </SMILES> | {"source_smiles": "C[NH+]1CCCC1CNC(=O)C(=O)Nc1ccc(S(C)=O)c(F)c1", "properties": {"plogp": {"source": -3.86, "target": -0.88, "change": 2.98}, "qed": {"source": 0.63, "target": 0.81, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.37, "target": 0.94, "change": 0.57}, "mutagen... | bbbp+plogp+qed | C[NH+]1CCCC1CNC(=O)C(=O)Nc1ccc(S(C)=O)c(F)c1 | CS(=O)c1ccc(NC(=O)C(=O)NCC2CCCCO2)cc1F | {
"plogp": {
"source": -3.86,
"target": -0.88,
"change": 2.98
},
"qed": {
"source": 0.63,
"target": 0.81,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.37,
"target": 0.94,
"change": 0.57
},
"mutagenicity": {
... | 2 | train | seen | CS(=O)c1ccc(NC(=O)C(=O)NCC2CCCCO2)cc1F | bbbp+plogp+qed |
mumoinstruct:train:c6551dd922f750df | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(S(=O)(=O)N2CC[NH+](C(C)C)CC2)cc1C(N)=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> COc1ccc(S(=O)(=O)N2CCSCC2)cc1C(N)=O </SMILES> | {"source_smiles": "COc1ccc(S(=O)(=O)N2CC[NH+](C(C)C)CC2)cc1C(N)=O", "properties": {"plogp": {"source": -2.42, "target": -0.12, "change": 2.3}, "qed": {"source": 0.72, "target": 0.88, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.24, "target": 0.89, "change": 0.65}, "mutage... | bbbp+plogp+qed | COc1ccc(S(=O)(=O)N2CC[NH+](C(C)C)CC2)cc1C(N)=O | COc1ccc(S(=O)(=O)N2CCSCC2)cc1C(N)=O | {
"plogp": {
"source": -2.42,
"target": -0.12,
"change": 2.3
},
"qed": {
"source": 0.72,
"target": 0.88,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.24,
"target": 0.89,
"change": 0.65
},
"mutagenicity": {
... | 1 | train | seen | COc1ccc(S(=O)(=O)N2CCSCC2)cc1C(N)=O | bbbp+plogp+qed |
mumoinstruct:train:f27ebd9ce300cdb8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(C3CNCCO3)cc2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccccc2)c1 </SMILES> | {"source_smiles": "CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(C3CNCCO3)cc2)c1", "properties": {"plogp": {"source": 0.77, "target": 1.9, "change": 1.13}, "qed": {"source": 0.7, "target": 0.82, "change": 0.12}, "drd2": {"source": 0.04, "target": 0.0, "change": -0.04}, "bbbp": {"source": 0.61, "target": 0.89, "change": 0.28}, "muta... | bbbp+plogp+qed | CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(C3CNCCO3)cc2)c1 | CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccccc2)c1 | {
"plogp": {
"source": 0.77,
"target": 1.9,
"change": 1.13
},
"qed": {
"source": 0.7,
"target": 0.82,
"change": 0.12
},
"drd2": {
"source": 0.04,
"target": 0,
"change": -0.04
},
"bbbp": {
"source": 0.61,
"target": 0.89,
"change": 0.28
},
"mutagenicity": ... | 5 | train | seen | CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccccc2)c1 | bbbp+plogp+qed |
mumoinstruct:train:3313ceabea76aabe | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1nc2cc(NC(=O)C(=O)NCC3CCC[NH+]3C)ccc2o1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> Cc1nc2cc(NC(=O)C(=O)NCC3(C)CCC3)ccc2o1 </SMILES> | {"source_smiles": "Cc1nc2cc(NC(=O)C(=O)NCC3CCC[NH+]3C)ccc2o1", "properties": {"plogp": {"source": -2.95, "target": 0.82, "change": 3.77}, "qed": {"source": 0.69, "target": 0.85, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.6, "target": 0.98, "change": 0.38}, "mutagenicity... | bbbp+plogp+qed | Cc1nc2cc(NC(=O)C(=O)NCC3CCC[NH+]3C)ccc2o1 | Cc1nc2cc(NC(=O)C(=O)NCC3(C)CCC3)ccc2o1 | {
"plogp": {
"source": -2.95,
"target": 0.82,
"change": 3.77
},
"qed": {
"source": 0.69,
"target": 0.85,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.6,
"target": 0.98,
"change": 0.38
},
"mutagenicity": {
... | 4 | train | seen | Cc1nc2cc(NC(=O)C(=O)NCC3(C)CCC3)ccc2o1 | bbbp+plogp+qed |
mumoinstruct:train:d7ac615dfdfa048d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1cccc(Oc2ccc(NC(=O)C(=O)NC3CCC([NH+](C)C)C3)cn2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> CCc1cccc(Oc2ccc(NC(=O)C(=O)NC3CCCC3)cn2)c1 </SMILES> | {"source_smiles": "CCc1cccc(Oc2ccc(NC(=O)C(=O)NC3CCC([NH+](C)C)C3)cn2)c1", "properties": {"plogp": {"source": -1.31, "target": 1.95, "change": 3.26}, "qed": {"source": 0.65, "target": 0.81, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.47, "target": 0.91, "change": 0.44}, ... | bbbp+plogp+qed | CCc1cccc(Oc2ccc(NC(=O)C(=O)NC3CCC([NH+](C)C)C3)cn2)c1 | CCc1cccc(Oc2ccc(NC(=O)C(=O)NC3CCCC3)cn2)c1 | {
"plogp": {
"source": -1.31,
"target": 1.95,
"change": 3.26
},
"qed": {
"source": 0.65,
"target": 0.81,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.47,
"target": 0.91,
"change": 0.44
},
"mutagenicity": {
... | 2 | train | seen | CCc1cccc(Oc2ccc(NC(=O)C(=O)NC3CCCC3)cn2)c1 | bbbp+plogp+qed |
mumoinstruct:train:aead2d0ddc192138 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+]1CCCN(C(=O)NCc2ccc(N3CCCCC3)[nH+]c2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CC1CN(C(=O)NCc2ccc(N3CCCCC3)[nH+]c2)CCO1 </SMILES> | {"source_smiles": "C[NH+]1CCCN(C(=O)NCc2ccc(N3CCCCC3)[nH+]c2)CC1", "properties": {"plogp": {"source": -6.89, "target": -1.29, "change": 5.6}, "qed": {"source": 0.81, "target": 0.92, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.38, "target": 0.91, "change": 0.53}, "mutagen... | bbbp+plogp+qed | C[NH+]1CCCN(C(=O)NCc2ccc(N3CCCCC3)[nH+]c2)CC1 | CC1CN(C(=O)NCc2ccc(N3CCCCC3)[nH+]c2)CCO1 | {
"plogp": {
"source": -6.89,
"target": -1.29,
"change": 5.6
},
"qed": {
"source": 0.81,
"target": 0.92,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.38,
"target": 0.91,
"change": 0.53
},
"mutagenicity": {
... | 1 | train | seen | CC1CN(C(=O)NCc2ccc(N3CCCCC3)[nH+]c2)CCO1 | bbbp+plogp+qed |
mumoinstruct:train:653abd5fb5cad163 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1c(C2COCC2O)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> CC1CCC(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)N1C </SMILES> | {"source_smiles": "Cn1c(C2COCC2O)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O", "properties": {"plogp": {"source": -1.9, "target": -0.67, "change": 1.23}, "qed": {"source": 0.71, "target": 0.85, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.47, "target": 0.87, "change": 0.4}, "mutagen... | bbbp+plogp+qed | Cn1c(C2COCC2O)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O | CC1CCC(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)N1C | {
"plogp": {
"source": -1.9,
"target": -0.67,
"change": 1.23
},
"qed": {
"source": 0.71,
"target": 0.85,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.47,
"target": 0.87,
"change": 0.4
},
"mutagenicity":... | 4 | train | seen | CC1CCC(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)N1C | bbbp+plogp+qed |
mumoinstruct:train:ffa08eace4b3f6d1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(N2CCN(CCNS(C)(=O)=O)CC2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> CCc1ncnc(N2CCN(C3CC3)CC2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(N2CCN(CCNS(C)(=O)=O)CC2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -1.24, "target": -0.01, "change": 1.23}, "qed": {"source": 0.62, "target": 0.85, "change": 0.23}, "drd2": {"source": 0.14, "target": 0.65, "change": 0.51}, "bbbp": {"source": 0.65, "target": 0.91, "change": 0.26}, ... | bbbp+plogp+qed | CCc1ncnc(N2CCN(CCNS(C)(=O)=O)CC2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(N2CCN(C3CC3)CC2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -1.24,
"target": -0.01,
"change": 1.23
},
"qed": {
"source": 0.62,
"target": 0.85,
"change": 0.23
},
"drd2": {
"source": 0.14,
"target": 0.65,
"change": 0.51
},
"bbbp": {
"source": 0.65,
"target": 0.91,
"change": 0.26
},
"mutagenic... | 0 | train | seen | CCc1ncnc(N2CCN(C3CC3)CC2)c1C#Cc1ccc(N)nc1 | bbbp+plogp+qed |
mumoinstruct:train:489f0002b9a3feb4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)CC1CSCCCN1C(=O)c1ccc[nH]c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> C[NH+](C)CC1CSCCCN1C(=O)c1ccc(F)cc1F </SMILES> | {"source_smiles": "C[NH+](C)CC1CSCCCN1C(=O)c1ccc[nH]c1=O", "properties": {"plogp": {"source": -6.55, "target": -5.11, "change": 1.44}, "qed": {"source": 0.79, "target": 0.9, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.17, "target": 0.8, "change": 0.63}, "mutagenicity": {... | bbbp+plogp+qed | C[NH+](C)CC1CSCCCN1C(=O)c1ccc[nH]c1=O | C[NH+](C)CC1CSCCCN1C(=O)c1ccc(F)cc1F | {
"plogp": {
"source": -6.55,
"target": -5.11,
"change": 1.44
},
"qed": {
"source": 0.79,
"target": 0.9,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.17,
"target": 0.8,
"change": 0.63
},
"mutagenicity": {
... | 1 | train | seen | C[NH+](C)CC1CSCCCN1C(=O)c1ccc(F)cc1F | bbbp+plogp+qed |
mumoinstruct:train:63df88632319549e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC1c2ccccc2C2(CCN(C(=O)c3ccc(=O)[nH]c3)CC2)C1O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> Cc1ccc(C(=O)N2CCC3(CC2)c2ccccc2C(N)C3O)cc1F </SMILES> | {"source_smiles": "NC1c2ccccc2C2(CCN(C(=O)c3ccc(=O)[nH]c3)CC2)C1O", "properties": {"plogp": {"source": -1.77, "target": -0.29, "change": 1.48}, "qed": {"source": 0.72, "target": 0.83, "change": 0.11}, "drd2": {"source": 0.02, "target": 0.02, "change": 0.0}, "bbbp": {"source": 0.68, "target": 0.98, "change": 0.3}, "muta... | bbbp+plogp+qed | NC1c2ccccc2C2(CCN(C(=O)c3ccc(=O)[nH]c3)CC2)C1O | Cc1ccc(C(=O)N2CCC3(CC2)c2ccccc2C(N)C3O)cc1F | {
"plogp": {
"source": -1.77,
"target": -0.29,
"change": 1.48
},
"qed": {
"source": 0.72,
"target": 0.83,
"change": 0.11
},
"drd2": {
"source": 0.02,
"target": 0.02,
"change": 0
},
"bbbp": {
"source": 0.68,
"target": 0.98,
"change": 0.3
},
"mutagenicity"... | 1 | train | seen | Cc1ccc(C(=O)N2CCC3(CC2)c2ccccc2C(N)C3O)cc1F | bbbp+plogp+qed |
mumoinstruct:train:f3dc4c190b190bb4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)CC(O)CNC(=O)C(=O)Nc1ccc(Cl)c(Cl)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> CCNC(=O)C(=O)Nc1ccc(Cl)c(Cl)c1 </SMILES> | {"source_smiles": "C[NH+](C)CC(O)CNC(=O)C(=O)Nc1ccc(Cl)c(Cl)c1", "properties": {"plogp": {"source": -2.36, "target": 1.44, "change": 3.8}, "qed": {"source": 0.55, "target": 0.8, "change": 0.25}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.2, "target": 0.97, "change": 0.77}, "mutagenicity... | bbbp+plogp+qed | C[NH+](C)CC(O)CNC(=O)C(=O)Nc1ccc(Cl)c(Cl)c1 | CCNC(=O)C(=O)Nc1ccc(Cl)c(Cl)c1 | {
"plogp": {
"source": -2.36,
"target": 1.44,
"change": 3.8
},
"qed": {
"source": 0.55,
"target": 0.8,
"change": 0.25
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.2,
"target": 0.97,
"change": 0.77
},
"mutagenicity": {
"... | 2 | train | seen | CCNC(=O)C(=O)Nc1ccc(Cl)c(Cl)c1 | bbbp+plogp+qed |
mumoinstruct:train:6b564ced1158bdf7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(OCCO)c3F)C2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(C4CC4)c3F)C2)cc1 </SMILES> | {"source_smiles": "CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(OCCO)c3F)C2)cc1", "properties": {"plogp": {"source": -0.12, "target": 0.96, "change": 1.08}, "qed": {"source": 0.7, "target": 0.82, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.03, "change": 0.02}, "bbbp": {"source": 0.42, "target": 0.94, "change": 0.52}, "muta... | bbbp+plogp+qed | CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(OCCO)c3F)C2)cc1 | CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(C4CC4)c3F)C2)cc1 | {
"plogp": {
"source": -0.12,
"target": 0.96,
"change": 1.08
},
"qed": {
"source": 0.7,
"target": 0.82,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0.03,
"change": 0.02
},
"bbbp": {
"source": 0.42,
"target": 0.94,
"change": 0.52
},
"mutagenicit... | 0 | train | seen | CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(C4CC4)c3F)C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:0886c6b12fd33676 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2cn(C)cc2[N+](=O)[O-])CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and incre... | <SMILES> CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccccc2F)CC1 </SMILES> | {"source_smiles": "CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2cn(C)cc2[N+](=O)[O-])CC1", "properties": {"plogp": {"source": -0.06, "target": 1.17, "change": 1.23}, "qed": {"source": 0.5, "target": 0.73, "change": 0.23}, "drd2": {"source": 0.03, "target": 0.37, "change": 0.34}, "bbbp": {"source": 0.18, "target": 0.38, "chan... | bbbp+plogp+qed | CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2cn(C)cc2[N+](=O)[O-])CC1 | CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccccc2F)CC1 | {
"plogp": {
"source": -0.06,
"target": 1.17,
"change": 1.23
},
"qed": {
"source": 0.5,
"target": 0.73,
"change": 0.23
},
"drd2": {
"source": 0.03,
"target": 0.37,
"change": 0.34
},
"bbbp": {
"source": 0.18,
"target": 0.38,
"change": 0.2
},
"mutagenicity... | 4 | train | seen | CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccccc2F)CC1 | bbbp+plogp+qed |
mumoinstruct:train:e18e237910373ea2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(Cl)cn2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> O=C(COC(=O)c1cccc(F)c1)Nc1ccc(Cl)cn1 </SMILES> | {"source_smiles": "CNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(Cl)cn2)c1", "properties": {"plogp": {"source": 0.65, "target": 1.78, "change": 1.13}, "qed": {"source": 0.73, "target": 0.88, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.69, "target": 0.96, "change": 0.27}, "mutagen... | bbbp+plogp+qed | CNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(Cl)cn2)c1 | O=C(COC(=O)c1cccc(F)c1)Nc1ccc(Cl)cn1 | {
"plogp": {
"source": 0.65,
"target": 1.78,
"change": 1.13
},
"qed": {
"source": 0.73,
"target": 0.88,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.69,
"target": 0.96,
"change": 0.27
},
"mutagenicity": {
... | 4 | train | seen | O=C(COC(=O)c1cccc(F)c1)Nc1ccc(Cl)cn1 | bbbp+plogp+qed |
mumoinstruct:train:b93c8f7b36559235 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(C)c2c1NC(=O)C2=NNC(=O)Cc1ccc(O)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> Cc1ccc(C)c2c1NC(=O)C2=NNC(=O)Cc1ccccc1 </SMILES> | {"source_smiles": "Cc1ccc(C)c2c1NC(=O)C2=NNC(=O)Cc1ccc(O)nc1", "properties": {"plogp": {"source": -0.43, "target": 0.84, "change": 1.27}, "qed": {"source": 0.74, "target": 0.85, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.57, "target": 0.95, "change": 0.38}, "mutagenicit... | bbbp+plogp+qed | Cc1ccc(C)c2c1NC(=O)C2=NNC(=O)Cc1ccc(O)nc1 | Cc1ccc(C)c2c1NC(=O)C2=NNC(=O)Cc1ccccc1 | {
"plogp": {
"source": -0.43,
"target": 0.84,
"change": 1.27
},
"qed": {
"source": 0.74,
"target": 0.85,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.57,
"target": 0.95,
"change": 0.38
},
"mutagenicity": {
... | 4 | train | seen | Cc1ccc(C)c2c1NC(=O)C2=NNC(=O)Cc1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:ee314253c718e9b5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Nn1cnnc1)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CN(C)C(=O)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1 </SMILES> | {"source_smiles": "O=C(Nn1cnnc1)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1", "properties": {"plogp": {"source": -0.6, "target": 0.44, "change": 1.04}, "qed": {"source": 0.71, "target": 0.84, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.71, "target": 0.96, "change": 0.25}, "mutage... | bbbp+plogp+qed | O=C(Nn1cnnc1)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1 | CN(C)C(=O)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1 | {
"plogp": {
"source": -0.6,
"target": 0.44,
"change": 1.04
},
"qed": {
"source": 0.71,
"target": 0.84,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.71,
"target": 0.96,
"change": 0.25
},
"mutagenicity": {
... | 5 | train | seen | CN(C)C(=O)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1 | bbbp+plogp+qed |
mumoinstruct:train:2ff528bf48151355 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)C(NC(=O)NC1CCS(=O)(=O)C1)C(=O)[O-] </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> CC(C)C(C)NC(=O)NC1CCS(=O)(=O)C1 </SMILES> | {"source_smiles": "CC(C)C(NC(=O)NC1CCS(=O)(=O)C1)C(=O)[O-]", "properties": {"plogp": {"source": -3.41, "target": -1.23, "change": 2.18}, "qed": {"source": 0.63, "target": 0.76, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.72, "target": 0.93, "change": 0.21}, "mutagenicity... | bbbp+plogp+qed | CC(C)C(NC(=O)NC1CCS(=O)(=O)C1)C(=O)[O-] | CC(C)C(C)NC(=O)NC1CCS(=O)(=O)C1 | {
"plogp": {
"source": -3.41,
"target": -1.23,
"change": 2.18
},
"qed": {
"source": 0.63,
"target": 0.76,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.72,
"target": 0.93,
"change": 0.21
},
"mutagenicity": {
... | 2 | train | seen | CC(C)C(C)NC(=O)NC1CCS(=O)(=O)C1 | bbbp+plogp+qed |
mumoinstruct:train:4d3f797b836749db | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CCCC[NH+]1CCCNC(=O)NCc1ccc(S(N)(=O)=O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> CC1CCCC[NH+]1CCCNC(=O)NCc1cccc(Br)c1 </SMILES> | {"source_smiles": "CC1CCCC[NH+]1CCCNC(=O)NCc1ccc(S(N)(=O)=O)cc1", "properties": {"plogp": {"source": -2.61, "target": -1.21, "change": 1.4}, "qed": {"source": 0.51, "target": 0.66, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.31, "target": 0.75, "change": 0.44}, "mutage... | bbbp+plogp+qed | CC1CCCC[NH+]1CCCNC(=O)NCc1ccc(S(N)(=O)=O)cc1 | CC1CCCC[NH+]1CCCNC(=O)NCc1cccc(Br)c1 | {
"plogp": {
"source": -2.61,
"target": -1.21,
"change": 1.4
},
"qed": {
"source": 0.51,
"target": 0.66,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.31,
"target": 0.75,
"change": 0.44
},
"mutagenicity"... | 4 | train | seen | CC1CCCC[NH+]1CCCNC(=O)NCc1cccc(Br)c1 | bbbp+plogp+qed |
mumoinstruct:train:581bec7c2d1a2420 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(C(=O)NCC(C)C)ccc1NC(=O)c1cccc(C[NH+]2CCCC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> Cc1cc(C(=O)NCC(C)C)ccc1NC(=O)c1cccc(Cl)c1 </SMILES> | {"source_smiles": "Cc1cc(C(=O)NCC(C)C)ccc1NC(=O)c1cccc(C[NH+]2CCCC2)c1", "properties": {"plogp": {"source": 0.45, "target": 3.04, "change": 2.59}, "qed": {"source": 0.68, "target": 0.85, "change": 0.17}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.38, "target": 0.88, "change": 0.5}, "... | bbbp+plogp+qed | Cc1cc(C(=O)NCC(C)C)ccc1NC(=O)c1cccc(C[NH+]2CCCC2)c1 | Cc1cc(C(=O)NCC(C)C)ccc1NC(=O)c1cccc(Cl)c1 | {
"plogp": {
"source": 0.45,
"target": 3.04,
"change": 2.59
},
"qed": {
"source": 0.68,
"target": 0.85,
"change": 0.17
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.38,
"target": 0.88,
"change": 0.5
},
"mutagenicity":... | 0 | train | seen | Cc1cc(C(=O)NCC(C)C)ccc1NC(=O)c1cccc(Cl)c1 | bbbp+plogp+qed |
mumoinstruct:train:8ccd38464056a89e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2c(cc1OC)-c1cc(Nc3ncn[nH]3)nc(=O)n1CC2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> COc1cc2c(cc1OC)-c1cc(NC(C)(C)C)nc(=O)n1CC2 </SMILES> | {"source_smiles": "COc1cc2c(cc1OC)-c1cc(Nc3ncn[nH]3)nc(=O)n1CC2", "properties": {"plogp": {"source": -0.36, "target": 0.82, "change": 1.18}, "qed": {"source": 0.74, "target": 0.94, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.64, "target": 0.93, "change": 0.29}, "mutagenic... | bbbp+plogp+qed | COc1cc2c(cc1OC)-c1cc(Nc3ncn[nH]3)nc(=O)n1CC2 | COc1cc2c(cc1OC)-c1cc(NC(C)(C)C)nc(=O)n1CC2 | {
"plogp": {
"source": -0.36,
"target": 0.82,
"change": 1.18
},
"qed": {
"source": 0.74,
"target": 0.94,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.64,
"target": 0.93,
"change": 0.29
},
"mutagenicity": {
... | 1 | train | seen | COc1cc2c(cc1OC)-c1cc(NC(C)(C)C)nc(=O)n1CC2 | bbbp+plogp+qed |
mumoinstruct:train:a95bd68f38330832 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CC(c2ccc(N3CCN(C(=O)CO)CC3)cc2)=NO1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CC(=O)NCC1CC(c2ccc(Br)cc2)=NO1 </SMILES> | {"source_smiles": "CC(=O)NCC1CC(c2ccc(N3CCN(C(=O)CO)CC3)cc2)=NO1", "properties": {"plogp": {"source": -1.33, "target": 0.34, "change": 1.67}, "qed": {"source": 0.77, "target": 0.93, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.5, "target": 0.97, "change": 0.47}, "mutageni... | bbbp+plogp+qed | CC(=O)NCC1CC(c2ccc(N3CCN(C(=O)CO)CC3)cc2)=NO1 | CC(=O)NCC1CC(c2ccc(Br)cc2)=NO1 | {
"plogp": {
"source": -1.33,
"target": 0.34,
"change": 1.67
},
"qed": {
"source": 0.77,
"target": 0.93,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.5,
"target": 0.97,
"change": 0.47
},
"mutagenicity": {
... | 5 | train | seen | CC(=O)NCC1CC(c2ccc(Br)cc2)=NO1 | bbbp+plogp+qed |
mumoinstruct:train:0c1bb202a9eb4541 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(NC(=O)C(C)NC(=O)OCc1ccccc1)C(=O)O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> CC(NC(=O)OCc1ccccc1)c1ccccc1 </SMILES> | {"source_smiles": "CC(NC(=O)C(C)NC(=O)OCc1ccccc1)C(=O)O", "properties": {"plogp": {"source": -0.24, "target": 2.37, "change": 2.61}, "qed": {"source": 0.72, "target": 0.9, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.74, "target": 0.96, "change": 0.22}, "mutagenicity": {"... | bbbp+plogp+qed | CC(NC(=O)C(C)NC(=O)OCc1ccccc1)C(=O)O | CC(NC(=O)OCc1ccccc1)c1ccccc1 | {
"plogp": {
"source": -0.24,
"target": 2.37,
"change": 2.61
},
"qed": {
"source": 0.72,
"target": 0.9,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.74,
"target": 0.96,
"change": 0.22
},
"mutagenicity": {
... | 1 | train | seen | CC(NC(=O)OCc1ccccc1)c1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:5c623dd61d453210 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CC[NH+](CC2CCOC2)CC1)N1CC[NH+](C2CCCC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> CC1CC(C)CN(C(=O)NC2CC[NH+](CC3CCOC3)CC2)C1 </SMILES> | {"source_smiles": "O=C(NC1CC[NH+](CC2CCOC2)CC1)N1CC[NH+](C2CCCC2)CC1", "properties": {"plogp": {"source": -4.76, "target": -2.86, "change": 1.9}, "qed": {"source": 0.59, "target": 0.8, "change": 0.21}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.35, "target": 0.64, "change": 0.29}, "m... | bbbp+plogp+qed | O=C(NC1CC[NH+](CC2CCOC2)CC1)N1CC[NH+](C2CCCC2)CC1 | CC1CC(C)CN(C(=O)NC2CC[NH+](CC3CCOC3)CC2)C1 | {
"plogp": {
"source": -4.76,
"target": -2.86,
"change": 1.9
},
"qed": {
"source": 0.59,
"target": 0.8,
"change": 0.21
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.35,
"target": 0.64,
"change": 0.29
},
"mutagenicity"... | 2 | train | seen | CC1CC(C)CN(C(=O)NC2CC[NH+](CC3CCOC3)CC2)C1 | bbbp+plogp+qed |
mumoinstruct:train:054ad05d70a976ac | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OCC1CCC(n2cnc3c(O)ncnc32)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only co... | <SMILES> CCC(CC)Oc1ncnc2c1ncn2C1CCC(CO)O1 </SMILES> | {"source_smiles": "OCC1CCC(n2cnc3c(O)ncnc32)O1", "properties": {"plogp": {"source": -2.1, "target": -0.82, "change": 1.28}, "qed": {"source": 0.77, "target": 0.88, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.57, "target": 0.85, "change": 0.28}, "mutagenicity": {"source":... | bbbp+plogp+qed | OCC1CCC(n2cnc3c(O)ncnc32)O1 | CCC(CC)Oc1ncnc2c1ncn2C1CCC(CO)O1 | {
"plogp": {
"source": -2.1,
"target": -0.82,
"change": 1.28
},
"qed": {
"source": 0.77,
"target": 0.88,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.57,
"target": 0.85,
"change": 0.28
},
"mutagenicity": {
... | 4 | train | seen | CCC(CC)Oc1ncnc2c1ncn2C1CCC(CO)O1 | bbbp+plogp+qed |
mumoinstruct:train:06cd8b68d1cc04a6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2nc(N3CCN(C(=O)CC(C)O)CC3)nc(N)c2cc1OC </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> CCN1CCN(c2nc(N)c3cc(OC)c(OC)cc3n2)CC1 </SMILES> | {"source_smiles": "COc1cc2nc(N3CCN(C(=O)CC(C)O)CC3)nc(N)c2cc1OC", "properties": {"plogp": {"source": -0.8, "target": 0.49, "change": 1.29}, "qed": {"source": 0.78, "target": 0.91, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.04, "change": 0.04}, "bbbp": {"source": 0.65, "target": 0.96, "change": 0.31}, "mutagen... | bbbp+plogp+qed | COc1cc2nc(N3CCN(C(=O)CC(C)O)CC3)nc(N)c2cc1OC | CCN1CCN(c2nc(N)c3cc(OC)c(OC)cc3n2)CC1 | {
"plogp": {
"source": -0.8,
"target": 0.49,
"change": 1.29
},
"qed": {
"source": 0.78,
"target": 0.91,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0.04,
"change": 0.04
},
"bbbp": {
"source": 0.65,
"target": 0.96,
"change": 0.31
},
"mutagenicity":... | 1 | train | seen | CCN1CCN(c2nc(N)c3cc(OC)c(OC)cc3n2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:96dd49951e58aeb5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(Br)cc1S(=O)(=O)NCC(C)(C)[NH+](C)C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> CCNS(=O)(=O)c1cc(Br)ccc1OC </SMILES> | {"source_smiles": "COc1ccc(Br)cc1S(=O)(=O)NCC(C)(C)[NH+](C)C", "properties": {"plogp": {"source": -1.2, "target": 1.07, "change": 2.27}, "qed": {"source": 0.78, "target": 0.92, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.34, "target": 0.9, "change": 0.56}, "mutagenicity"... | bbbp+plogp+qed | COc1ccc(Br)cc1S(=O)(=O)NCC(C)(C)[NH+](C)C | CCNS(=O)(=O)c1cc(Br)ccc1OC | {
"plogp": {
"source": -1.2,
"target": 1.07,
"change": 2.27
},
"qed": {
"source": 0.78,
"target": 0.92,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.34,
"target": 0.9,
"change": 0.56
},
"mutagenicity": {
... | 2 | train | seen | CCNS(=O)(=O)c1cc(Br)ccc1OC | bbbp+plogp+qed |
mumoinstruct:train:53978d2e2d545daf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(OC3CCN(C(=O)CO)CC3)cc2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> CC(=O)NCC1CN(c2ccc(Oc3ccccc3)cc2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(OC3CCN(C(=O)CO)CC3)cc2)C(=O)O1", "properties": {"plogp": {"source": -0.99, "target": 1.26, "change": 2.25}, "qed": {"source": 0.73, "target": 0.92, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.51, "target": 0.93, "change": 0.42}, "mut... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(OC3CCN(C(=O)CO)CC3)cc2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(Oc3ccccc3)cc2)C(=O)O1 | {
"plogp": {
"source": -0.99,
"target": 1.26,
"change": 2.25
},
"qed": {
"source": 0.73,
"target": 0.92,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.51,
"target": 0.93,
"change": 0.42
},
"mutagenicity": {
... | 2 | train | seen | CC(=O)NCC1CN(c2ccc(Oc3ccccc3)cc2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:4afc72be9c27fdf6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ncsc1C[NH2+]CCC1C[NH2+]CCO1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only... | <SMILES> Clc1cccc(-c2ncsc2C[NH2+]CCC2C[NH2+]CCO2)c1 </SMILES> | {"source_smiles": "Cc1ncsc1C[NH2+]CCC1C[NH2+]CCO1", "properties": {"plogp": {"source": -5.28, "target": -2.96, "change": 2.32}, "qed": {"source": 0.64, "target": 0.77, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.32, "target": 0.54, "change": 0.22}, "mutagenicity": {"s... | bbbp+plogp+qed | Cc1ncsc1C[NH2+]CCC1C[NH2+]CCO1 | Clc1cccc(-c2ncsc2C[NH2+]CCC2C[NH2+]CCO2)c1 | {
"plogp": {
"source": -5.28,
"target": -2.96,
"change": 2.32
},
"qed": {
"source": 0.64,
"target": 0.77,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.32,
"target": 0.54,
"change": 0.22
},
"mutagenicit... | 4 | train | seen | Clc1cccc(-c2ncsc2C[NH2+]CCC2C[NH2+]CCO2)c1 | bbbp+plogp+qed |
mumoinstruct:train:9546c14ad01cf6de | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)C(=O)Nc1cccnc1C(=O)Nc1nccs1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should o... | <SMILES> CC(C)=CCC(=O)Nc1cccnc1C(=O)Nc1nccs1 </SMILES> | {"source_smiles": "O=C(O)C(=O)Nc1cccnc1C(=O)Nc1nccs1", "properties": {"plogp": {"source": -0.07, "target": 1.26, "change": 1.33}, "qed": {"source": 0.72, "target": 0.83, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.47, "target": 0.86, "change": 0.39}, "mutagenicity": {"so... | bbbp+plogp+qed | O=C(O)C(=O)Nc1cccnc1C(=O)Nc1nccs1 | CC(C)=CCC(=O)Nc1cccnc1C(=O)Nc1nccs1 | {
"plogp": {
"source": -0.07,
"target": 1.26,
"change": 1.33
},
"qed": {
"source": 0.72,
"target": 0.83,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.47,
"target": 0.86,
"change": 0.39
},
"mutagenicity": {
... | 4 | train | seen | CC(C)=CCC(=O)Nc1cccnc1C(=O)Nc1nccs1 | bbbp+plogp+qed |
mumoinstruct:train:01d7ed2f6d15ab05 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1[nH+]cn(C2CCCC(O)C2)c1C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only con... | <SMILES> Cc1ccc(-c2c(C)[nH+]cn2C2CCCC(O)C2)cc1 </SMILES> | {"source_smiles": "Cc1[nH+]cn(C2CCCC(O)C2)c1C", "properties": {"plogp": {"source": -2.34, "target": -0.4, "change": 1.94}, "qed": {"source": 0.72, "target": 0.9, "change": 0.18}, "drd2": {"source": 0.03, "target": 0.01, "change": -0.02}, "bbbp": {"source": 0.47, "target": 0.77, "change": 0.3}, "mutagenicity": {"source"... | bbbp+plogp+qed | Cc1[nH+]cn(C2CCCC(O)C2)c1C | Cc1ccc(-c2c(C)[nH+]cn2C2CCCC(O)C2)cc1 | {
"plogp": {
"source": -2.34,
"target": -0.4,
"change": 1.94
},
"qed": {
"source": 0.72,
"target": 0.9,
"change": 0.18
},
"drd2": {
"source": 0.03,
"target": 0.01,
"change": -0.02
},
"bbbp": {
"source": 0.47,
"target": 0.77,
"change": 0.3
},
"mutagenicit... | 5 | train | seen | Cc1ccc(-c2c(C)[nH+]cn2C2CCCC(O)C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:5383c71c04fb0b76 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(CNC(=O)N1CCCC(NS(C)(=O)=O)C1)C[NH+]1CCCCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CC(C)CNC(=O)N1CCCC(NS(C)(=O)=O)C1 </SMILES> | {"source_smiles": "CC(CNC(=O)N1CCCC(NS(C)(=O)=O)C1)C[NH+]1CCCCC1", "properties": {"plogp": {"source": -3.53, "target": -0.86, "change": 2.67}, "qed": {"source": 0.59, "target": 0.78, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.48, "target": 0.98, "change": 0.5}, "mutagen... | bbbp+plogp+qed | CC(CNC(=O)N1CCCC(NS(C)(=O)=O)C1)C[NH+]1CCCCC1 | CC(C)CNC(=O)N1CCCC(NS(C)(=O)=O)C1 | {
"plogp": {
"source": -3.53,
"target": -0.86,
"change": 2.67
},
"qed": {
"source": 0.59,
"target": 0.78,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.48,
"target": 0.98,
"change": 0.5
},
"mutagenicity": {
... | 0 | train | seen | CC(C)CNC(=O)N1CCCC(NS(C)(=O)=O)C1 | bbbp+plogp+qed |
mumoinstruct:train:3a00e6dd1496c612 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C([O-])C1C[NH2+]CCN1c1ccc(Br)cn1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> CCOC(=O)C1C[NH2+]CCN1c1ccc(Br)cn1 </SMILES> | {"source_smiles": "O=C([O-])C1C[NH2+]CCN1c1ccc(Br)cn1", "properties": {"plogp": {"source": -4.47, "target": -2.44, "change": 2.03}, "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": 0.83, "change": 0.5}, "mutagenicity": {"so... | bbbp+plogp+qed | O=C([O-])C1C[NH2+]CCN1c1ccc(Br)cn1 | CCOC(=O)C1C[NH2+]CCN1c1ccc(Br)cn1 | {
"plogp": {
"source": -4.47,
"target": -2.44,
"change": 2.03
},
"qed": {
"source": 0.71,
"target": 0.81,
"change": 0.1
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.33,
"target": 0.83,
"change": 0.5
},
"mutagenicity": {
... | 4 | train | seen | CCOC(=O)C1C[NH2+]CCN1c1ccc(Br)cn1 | bbbp+plogp+qed |
mumoinstruct:train:5ff59b8c8188d204 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C(=O)NN)[NH+](C)CCc1cccs1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only c... | <SMILES> CC(C(=O)NCc1ccccc1F)[NH+](C)CCc1cccs1 </SMILES> | {"source_smiles": "CC(C(=O)NN)[NH+](C)CCc1cccs1", "properties": {"plogp": {"source": -3.78, "target": -1.21, "change": 2.57}, "qed": {"source": 0.35, "target": 0.8, "change": 0.45}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.57, "target": 0.88, "change": 0.31}, "mutagenicity": {"source"... | bbbp+plogp+qed | CC(C(=O)NN)[NH+](C)CCc1cccs1 | CC(C(=O)NCc1ccccc1F)[NH+](C)CCc1cccs1 | {
"plogp": {
"source": -3.78,
"target": -1.21,
"change": 2.57
},
"qed": {
"source": 0.35,
"target": 0.8,
"change": 0.45
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.57,
"target": 0.88,
"change": 0.31
},
"mutagenicity": {
... | 0 | train | seen | CC(C(=O)NCc1ccccc1F)[NH+](C)CCc1cccs1 | bbbp+plogp+qed |
mumoinstruct:train:d11533d769ace7b0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(CNS(=O)(=O)c2ccc3c(c2)NC(=O)CC(=O)N3)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> Cc1ccc(CNS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc1 </SMILES> | {"source_smiles": "Cc1ccc(CNS(=O)(=O)c2ccc3c(c2)NC(=O)CC(=O)N3)cc1", "properties": {"plogp": {"source": -2.84, "target": 0.87, "change": 3.71}, "qed": {"source": 0.72, "target": 0.89, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.54, "target": 0.85, "change": 0.31}, "mutag... | bbbp+plogp+qed | Cc1ccc(CNS(=O)(=O)c2ccc3c(c2)NC(=O)CC(=O)N3)cc1 | Cc1ccc(CNS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc1 | {
"plogp": {
"source": -2.84,
"target": 0.87,
"change": 3.71
},
"qed": {
"source": 0.72,
"target": 0.89,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.54,
"target": 0.85,
"change": 0.31
},
"mutagenicity": {
... | 1 | train | seen | Cc1ccc(CNS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc1 | bbbp+plogp+qed |
mumoinstruct:train:ce20c8b00576f5ba | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(Sc1nnnn1-c1ccc(Cl)cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> Cc1cccc(NC(=O)C(C)Sc2nnnn2-c2ccc(Cl)cc2)c1 </SMILES> | {"source_smiles": "CC(Sc1nnnn1-c1ccc(Cl)cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1", "properties": {"plogp": {"source": 0.49, "target": 1.82, "change": 1.33}, "qed": {"source": 0.56, "target": 0.69, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.56, "target": 0.87, "change": 0.31}, "mu... | bbbp+plogp+qed | CC(Sc1nnnn1-c1ccc(Cl)cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 | Cc1cccc(NC(=O)C(C)Sc2nnnn2-c2ccc(Cl)cc2)c1 | {
"plogp": {
"source": 0.49,
"target": 1.82,
"change": 1.33
},
"qed": {
"source": 0.56,
"target": 0.69,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.56,
"target": 0.87,
"change": 0.31
},
"mutagenicity": {
... | 0 | train | seen | Cc1cccc(NC(=O)C(C)Sc2nnnn2-c2ccc(Cl)cc2)c1 | 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(C2CCOCC2)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": 0.23, "change": 2.02}, "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}, "mu... | bbbp+plogp+qed | CN1CCS(=O)(=O)CC1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C | Cn1c(C2CCOCC2)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O | {
"plogp": {
"source": -1.79,
"target": 0.23,
"change": 2.02
},
"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(C2CCOCC2)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O | bbbp+plogp+qed |
mumoinstruct:train:8e0990697aaf332e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+](CC)C(C)CNC(=O)Nc1cccc(-c2[nH+]ccn2C)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> COC(=O)C(C)CNC(=O)Nc1cccc(-c2[nH+]ccn2C)c1 </SMILES> | {"source_smiles": "CC[NH+](CC)C(C)CNC(=O)Nc1cccc(-c2[nH+]ccn2C)c1", "properties": {"plogp": {"source": -2.7, "target": -1.26, "change": 1.44}, "qed": {"source": 0.69, "target": 0.82, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.35, "target": 0.73, "change": 0.38}, "mutage... | bbbp+plogp+qed | CC[NH+](CC)C(C)CNC(=O)Nc1cccc(-c2[nH+]ccn2C)c1 | COC(=O)C(C)CNC(=O)Nc1cccc(-c2[nH+]ccn2C)c1 | {
"plogp": {
"source": -2.7,
"target": -1.26,
"change": 1.44
},
"qed": {
"source": 0.69,
"target": 0.82,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.35,
"target": 0.73,
"change": 0.38
},
"mutagenicity": {
... | 2 | train | seen | COC(=O)C(C)CNC(=O)Nc1cccc(-c2[nH+]ccn2C)c1 | bbbp+plogp+qed |
mumoinstruct:train:2209748a5cc85780 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(C(=O)NNC(=O)c2ccncc2)cc1S(=O)(=O)N1CCOCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> Cc1ccc(C(=O)Nc2ccc(Cl)cn2)cc1S(=O)(=O)N1CCOCC1 </SMILES> | {"source_smiles": "Cc1ccc(C(=O)NNC(=O)c2ccncc2)cc1S(=O)(=O)N1CCOCC1", "properties": {"plogp": {"source": -0.14, "target": 1.21, "change": 1.35}, "qed": {"source": 0.72, "target": 0.86, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.35, "target": 0.81, "change": 0.46}, "muta... | bbbp+plogp+qed | Cc1ccc(C(=O)NNC(=O)c2ccncc2)cc1S(=O)(=O)N1CCOCC1 | Cc1ccc(C(=O)Nc2ccc(Cl)cn2)cc1S(=O)(=O)N1CCOCC1 | {
"plogp": {
"source": -0.14,
"target": 1.21,
"change": 1.35
},
"qed": {
"source": 0.72,
"target": 0.86,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.35,
"target": 0.81,
"change": 0.46
},
"mutagenicity": {
... | 5 | train | seen | Cc1ccc(C(=O)Nc2ccc(Cl)cn2)cc1S(=O)(=O)N1CCOCC1 | bbbp+plogp+qed |
mumoinstruct:train:da3a62e1a9366b80 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](Cc1cc(Cn2cc[nH+]c2)c2cccnc2c1O)C1CCCCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> COCc1cc(C[NH+](C)C2CCCCC2)c(O)c2ncccc12 </SMILES> | {"source_smiles": "C[NH+](Cc1cc(Cn2cc[nH+]c2)c2cccnc2c1O)C1CCCCC1", "properties": {"plogp": {"source": -2.17, "target": -0.83, "change": 1.34}, "qed": {"source": 0.74, "target": 0.89, "change": 0.15}, "drd2": {"source": 0.04, "target": 0.01, "change": -0.03}, "bbbp": {"source": 0.38, "target": 0.82, "change": 0.44}, "m... | bbbp+plogp+qed | C[NH+](Cc1cc(Cn2cc[nH+]c2)c2cccnc2c1O)C1CCCCC1 | COCc1cc(C[NH+](C)C2CCCCC2)c(O)c2ncccc12 | {
"plogp": {
"source": -2.17,
"target": -0.83,
"change": 1.34
},
"qed": {
"source": 0.74,
"target": 0.89,
"change": 0.15
},
"drd2": {
"source": 0.04,
"target": 0.01,
"change": -0.03
},
"bbbp": {
"source": 0.38,
"target": 0.82,
"change": 0.44
},
"mutageni... | 1 | train | seen | COCc1cc(C[NH+](C)C2CCCCC2)c(O)c2ncccc12 | bbbp+plogp+qed |
mumoinstruct:train:ece17699924fcc69 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CC(=O)NCc1cccnc1)NCc1cccnc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should onl... | <SMILES> Cc1ccc(OCC(=O)NCc2cccnc2)cc1 </SMILES> | {"source_smiles": "O=C(CC(=O)NCc1cccnc1)NCc1cccnc1", "properties": {"plogp": {"source": 0.3, "target": 1.65, "change": 1.35}, "qed": {"source": 0.77, "target": 0.89, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.59, "target": 0.88, "change": 0.29}, "mutagenicity": {"source... | bbbp+plogp+qed | O=C(CC(=O)NCc1cccnc1)NCc1cccnc1 | Cc1ccc(OCC(=O)NCc2cccnc2)cc1 | {
"plogp": {
"source": 0.3,
"target": 1.65,
"change": 1.35
},
"qed": {
"source": 0.77,
"target": 0.89,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.59,
"target": 0.88,
"change": 0.29
},
"mutagenicity": {
... | 0 | train | seen | Cc1ccc(OCC(=O)NCc2cccnc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:102e8fc099308895 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+]1CCC(Cc2nccnc2C(=O)[O-])C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> CCCNC(=O)c1nccnc1CC1CC[NH+](C)C1 </SMILES> | {"source_smiles": "C[NH+]1CCC(Cc2nccnc2C(=O)[O-])C1", "properties": {"plogp": {"source": -5.62, "target": -3.38, "change": 2.24}, "qed": {"source": 0.64, "target": 0.77, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.02, "change": 0.01}, "bbbp": {"source": 0.11, "target": 0.57, "change": 0.46}, "mutagenicity": {... | bbbp+plogp+qed | C[NH+]1CCC(Cc2nccnc2C(=O)[O-])C1 | CCCNC(=O)c1nccnc1CC1CC[NH+](C)C1 | {
"plogp": {
"source": -5.62,
"target": -3.38,
"change": 2.24
},
"qed": {
"source": 0.64,
"target": 0.77,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0.02,
"change": 0.01
},
"bbbp": {
"source": 0.11,
"target": 0.57,
"change": 0.46
},
"mutagenic... | 2 | train | seen | CCCNC(=O)c1nccnc1CC1CC[NH+](C)C1 | bbbp+plogp+qed |
mumoinstruct:train:42ffacf37a62da09 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+](CC)CCNC(=O)N1CCN(Cc2cc(C)on2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> CCc1ccc(CNC(=O)N2CCN(Cc3cc(C)on3)CC2)s1 </SMILES> | {"source_smiles": "CC[NH+](CC)CCNC(=O)N1CCN(Cc2cc(C)on2)CC1", "properties": {"plogp": {"source": -2.06, "target": 1.09, "change": 3.15}, "qed": {"source": 0.72, "target": 0.9, "change": 0.18}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.5, "target": 0.97, "change": 0.47}, "mutagenicity... | bbbp+plogp+qed | CC[NH+](CC)CCNC(=O)N1CCN(Cc2cc(C)on2)CC1 | CCc1ccc(CNC(=O)N2CCN(Cc3cc(C)on3)CC2)s1 | {
"plogp": {
"source": -2.06,
"target": 1.09,
"change": 3.15
},
"qed": {
"source": 0.72,
"target": 0.9,
"change": 0.18
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.5,
"target": 0.97,
"change": 0.47
},
"mutagenicity": ... | 0 | train | seen | CCc1ccc(CNC(=O)N2CCN(Cc3cc(C)on3)CC2)s1 | bbbp+plogp+qed |
mumoinstruct:train:a1ff224be90ed31f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCc1ccc(C[NH+]2CCCC2)cc1)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QE... | <SMILES> O=C(NCc1ccc(F)cc1)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl </SMILES> | {"source_smiles": "O=C(NCc1ccc(C[NH+]2CCCC2)cc1)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl", "properties": {"plogp": {"source": 0.0, "target": 2.12, "change": 2.12}, "qed": {"source": 0.66, "target": 0.84, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.13, "target": 0.82, "change": 0.69}... | bbbp+plogp+qed | O=C(NCc1ccc(C[NH+]2CCCC2)cc1)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl | O=C(NCc1ccc(F)cc1)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl | {
"plogp": {
"source": 0,
"target": 2.12,
"change": 2.12
},
"qed": {
"source": 0.66,
"target": 0.84,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.13,
"target": 0.82,
"change": 0.69
},
"mutagenicity": {
"s... | 5 | train | seen | O=C(NCc1ccc(F)cc1)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl | bbbp+plogp+qed |
mumoinstruct:train:f75194b2056d2984 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (pen... | <SMILES> Oc1ccc2c3c1OC1c4[nH]cc(-c5ccccc5)c4CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -28.47, "target": -25.74, "change": 2.73}, "qed": {"source": 0.3, "target": 0.57, "change": 0.27}, "drd2": {"source": 0.04, "target": 0.95, "change": 0.91}, "bbbp": {"source": 0.... | bbbp+plogp+qed | CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1c4[nH]cc(-c5ccccc5)c4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -28.47,
"target": -25.74,
"change": 2.73
},
"qed": {
"source": 0.3,
"target": 0.57,
"change": 0.27
},
"drd2": {
"source": 0.04,
"target": 0.95,
"change": 0.91
},
"bbbp": {
"source": 0.64,
"target": 0.94,
"change": 0.3
},
"mutagenic... | 5 | train | seen | Oc1ccc2c3c1OC1c4[nH]cc(-c5ccccc5)c4CC4(O)C(C2)N(CC2CC2)CCC314 | bbbp+plogp+qed |
mumoinstruct:train:2808ccb47e547ece | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](CCNC(=O)NC(c1ccc(Cl)cc1)c1ncon1)C1CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> CCC1CCCCC1NC(=O)NC(c1ccc(Cl)cc1)c1ncon1 </SMILES> | {"source_smiles": "C[NH+](CCNC(=O)NC(c1ccc(Cl)cc1)c1ncon1)C1CC1", "properties": {"plogp": {"source": -2.49, "target": 0.67, "change": 3.16}, "qed": {"source": 0.69, "target": 0.84, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.53, "target": 0.95, "change": 0.42}, "mutageni... | bbbp+plogp+qed | C[NH+](CCNC(=O)NC(c1ccc(Cl)cc1)c1ncon1)C1CC1 | CCC1CCCCC1NC(=O)NC(c1ccc(Cl)cc1)c1ncon1 | {
"plogp": {
"source": -2.49,
"target": 0.67,
"change": 3.16
},
"qed": {
"source": 0.69,
"target": 0.84,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.53,
"target": 0.95,
"change": 0.42
},
"mutagenicity": {
... | 1 | train | seen | CCC1CCCCC1NC(=O)NC(c1ccc(Cl)cc1)c1ncon1 | bbbp+plogp+qed |
mumoinstruct:train:f541846b1bfa7134 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(NCc2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OCC4C)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> CC1COc2c(CNC3CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 </SMILES> | {"source_smiles": "Cc1ccc(NCc2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OCC4C)cc1", "properties": {"plogp": {"source": -19.96, "target": -0.35, "change": 19.61}, "qed": {"source": 0.72, "target": 0.9, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.31, "target": 0.65, "change": 0.34}, "... | bbbp+plogp+qed | Cc1ccc(NCc2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OCC4C)cc1 | CC1COc2c(CNC3CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 | {
"plogp": {
"source": -19.96,
"target": -0.35,
"change": 19.61
},
"qed": {
"source": 0.72,
"target": 0.9,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.31,
"target": 0.65,
"change": 0.34
},
"mutagenicit... | 5 | train | seen | CC1COc2c(CNC3CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 | bbbp+plogp+qed |
mumoinstruct:train:048a5f5b0aa54627 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NC(C)C[NH+]1CCCC(C)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NC(C)CC1CCCC(C)C1 </SMILES> | {"source_smiles": "Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NC(C)C[NH+]1CCCC(C)C1", "properties": {"plogp": {"source": -2.93, "target": 0.34, "change": 3.27}, "qed": {"source": 0.7, "target": 0.82, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.15, "target": 0.88, "change": 0.73},... | bbbp+plogp+qed | Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NC(C)C[NH+]1CCCC(C)C1 | Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NC(C)CC1CCCC(C)C1 | {
"plogp": {
"source": -2.93,
"target": 0.34,
"change": 3.27
},
"qed": {
"source": 0.7,
"target": 0.82,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.15,
"target": 0.88,
"change": 0.73
},
"mutagenicity"... | 0 | train | seen | Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NC(C)CC1CCCC(C)C1 | bbbp+plogp+qed |
mumoinstruct:train:0bd555a3c290a567 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+](CC)C1CCN(C(=O)C2Cc3[nH+]c[nH]c3CN2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> COCC1CCN(C(=O)C2Cc3[nH+]c[nH]c3CN2)CC1 </SMILES> | {"source_smiles": "CC[NH+](CC)C1CCN(C(=O)C2Cc3[nH+]c[nH]c3CN2)C1", "properties": {"plogp": {"source": -5.8, "target": -3.1, "change": 2.7}, "qed": {"source": 0.62, "target": 0.8, "change": 0.18}, "drd2": {"source": 0.04, "target": 0.03, "change": -0.01}, "bbbp": {"source": 0.16, "target": 0.84, "change": 0.68}, "mutage... | bbbp+plogp+qed | CC[NH+](CC)C1CCN(C(=O)C2Cc3[nH+]c[nH]c3CN2)C1 | COCC1CCN(C(=O)C2Cc3[nH+]c[nH]c3CN2)CC1 | {
"plogp": {
"source": -5.8,
"target": -3.1,
"change": 2.7
},
"qed": {
"source": 0.62,
"target": 0.8,
"change": 0.18
},
"drd2": {
"source": 0.04,
"target": 0.03,
"change": -0.01
},
"bbbp": {
"source": 0.16,
"target": 0.84,
"change": 0.68
},
"mutagenicity... | 0 | train | seen | COCC1CCN(C(=O)C2Cc3[nH+]c[nH]c3CN2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:9636f212a01a93c5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)CC(C[NH3+])C(=O)N1CC(O)CC1C[NH+](C)C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> CC(C)CC(C[NH3+])C(=O)N1CCCC1C[NH+](C)C </SMILES> | {"source_smiles": "CC(C)CC(C[NH3+])C(=O)N1CC(O)CC1C[NH+](C)C", "properties": {"plogp": {"source": -5.49, "target": -4.35, "change": 1.14}, "qed": {"source": 0.52, "target": 0.63, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.11, "target": 0.51, "change": 0.4}, "mutagenicit... | bbbp+plogp+qed | CC(C)CC(C[NH3+])C(=O)N1CC(O)CC1C[NH+](C)C | CC(C)CC(C[NH3+])C(=O)N1CCCC1C[NH+](C)C | {
"plogp": {
"source": -5.49,
"target": -4.35,
"change": 1.14
},
"qed": {
"source": 0.52,
"target": 0.63,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.11,
"target": 0.51,
"change": 0.4
},
"mutagenicity": {
... | 1 | train | seen | CC(C)CC(C[NH3+])C(=O)N1CCCC1C[NH+](C)C | bbbp+plogp+qed |
mumoinstruct:train:dc9800713def9b51 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CC(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)=NO1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> CC(=O)NCC1CC(c2ccc(-n3cccc3)c(F)c2)=NO1 </SMILES> | {"source_smiles": "CC(=O)NCC1CC(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)=NO1", "properties": {"plogp": {"source": -1.38, "target": 0.1, "change": 1.48}, "qed": {"source": 0.76, "target": 0.94, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.55, "target": 0.96, "change": 0.41}, "mutag... | bbbp+plogp+qed | CC(=O)NCC1CC(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)=NO1 | CC(=O)NCC1CC(c2ccc(-n3cccc3)c(F)c2)=NO1 | {
"plogp": {
"source": -1.38,
"target": 0.1,
"change": 1.48
},
"qed": {
"source": 0.76,
"target": 0.94,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.55,
"target": 0.96,
"change": 0.41
},
"mutagenicity": {
... | 1 | train | seen | CC(=O)NCC1CC(c2ccc(-n3cccc3)c(F)c2)=NO1 | bbbp+plogp+qed |
mumoinstruct:train:30a7417b0957ace6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC12CCC3c4ccc(=N)c(O)cc4CCC3C1CCC2O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should... | <SMILES> CC12CCC3c4ccc(OS(=O)(=O)O)cc4CCC3C1CCC2O </SMILES> | {"source_smiles": "CC12CCC3c4ccc(=N)c(O)cc4CCC3C1CCC2O", "properties": {"plogp": {"source": -4.06, "target": -0.24, "change": 3.82}, "qed": {"source": 0.69, "target": 0.8, "change": 0.11}, "drd2": {"source": 0.26, "target": 0.02, "change": -0.24}, "bbbp": {"source": 0.46, "target": 0.79, "change": 0.33}, "mutagenicity"... | bbbp+plogp+qed | CC12CCC3c4ccc(=N)c(O)cc4CCC3C1CCC2O | CC12CCC3c4ccc(OS(=O)(=O)O)cc4CCC3C1CCC2O | {
"plogp": {
"source": -4.06,
"target": -0.24,
"change": 3.82
},
"qed": {
"source": 0.69,
"target": 0.8,
"change": 0.11
},
"drd2": {
"source": 0.26,
"target": 0.02,
"change": -0.24
},
"bbbp": {
"source": 0.46,
"target": 0.79,
"change": 0.33
},
"mutagenic... | 1 | train | seen | CC12CCC3c4ccc(OS(=O)(=O)O)cc4CCC3C1CCC2O | bbbp+plogp+qed |
mumoinstruct:train:7bd70449ef1c0732 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(-c2ccc3c(N4CCOCC4C)nc(N4CCN(CCO)CC4)nc3n2)cc1CO </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> COc1ccc(-c2ccc3c(N4CCOCC4C)nc(N4CCC(C)CC4)nc3n2)cc1CO </SMILES> | {"source_smiles": "COc1ccc(-c2ccc3c(N4CCOCC4C)nc(N4CCN(CCO)CC4)nc3n2)cc1CO", "properties": {"plogp": {"source": -0.69, "target": 0.83, "change": 1.52}, "qed": {"source": 0.5, "target": 0.61, "change": 0.11}, "drd2": {"source": 0.35, "target": 0.02, "change": -0.33}, "bbbp": {"source": 0.29, "target": 0.53, "change": 0.... | bbbp+plogp+qed | COc1ccc(-c2ccc3c(N4CCOCC4C)nc(N4CCN(CCO)CC4)nc3n2)cc1CO | COc1ccc(-c2ccc3c(N4CCOCC4C)nc(N4CCC(C)CC4)nc3n2)cc1CO | {
"plogp": {
"source": -0.69,
"target": 0.83,
"change": 1.52
},
"qed": {
"source": 0.5,
"target": 0.61,
"change": 0.11
},
"drd2": {
"source": 0.35,
"target": 0.02,
"change": -0.33
},
"bbbp": {
"source": 0.29,
"target": 0.53,
"change": 0.24
},
"mutagenici... | 1 | train | seen | COc1ccc(-c2ccc3c(N4CCOCC4C)nc(N4CCC(C)CC4)nc3n2)cc1CO | bbbp+plogp+qed |
mumoinstruct:train:b49f396ded2263e6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccccc1C(CNC(=O)N(C)Cc1ncnn1C)[NH+]1CCCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> COc1ccccc1C1(CNC(=O)N(C)Cc2ncnn2C)CCCC1 </SMILES> | {"source_smiles": "COc1ccccc1C(CNC(=O)N(C)Cc1ncnn1C)[NH+]1CCCC1", "properties": {"plogp": {"source": -2.48, "target": 0.67, "change": 3.15}, "qed": {"source": 0.74, "target": 0.86, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.5, "target": 0.98, "change": 0.48}, "mutagenic... | bbbp+plogp+qed | COc1ccccc1C(CNC(=O)N(C)Cc1ncnn1C)[NH+]1CCCC1 | COc1ccccc1C1(CNC(=O)N(C)Cc2ncnn2C)CCCC1 | {
"plogp": {
"source": -2.48,
"target": 0.67,
"change": 3.15
},
"qed": {
"source": 0.74,
"target": 0.86,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.5,
"target": 0.98,
"change": 0.48
},
"mutagenicity": {
... | 5 | train | seen | COc1ccccc1C1(CNC(=O)N(C)Cc2ncnn2C)CCCC1 | bbbp+plogp+qed |
mumoinstruct:train:ae6eb121fbf27a0d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+]1CCCC2CN(C(=O)Nc3cccc(CC[NH+]4CCCC4)c3)CCC21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> O=C(Nc1cccc(CC[NH+]2CCCC2)c1)N1CCCC2CCCC21 </SMILES> | {"source_smiles": "C[NH+]1CCCC2CN(C(=O)Nc3cccc(CC[NH+]4CCCC4)c3)CCC21", "properties": {"plogp": {"source": -3.73, "target": -0.84, "change": 2.89}, "qed": {"source": 0.71, "target": 0.87, "change": 0.16}, "drd2": {"source": 0.03, "target": 0.01, "change": -0.02}, "bbbp": {"source": 0.54, "target": 0.92, "change": 0.38}... | bbbp+plogp+qed | C[NH+]1CCCC2CN(C(=O)Nc3cccc(CC[NH+]4CCCC4)c3)CCC21 | O=C(Nc1cccc(CC[NH+]2CCCC2)c1)N1CCCC2CCCC21 | {
"plogp": {
"source": -3.73,
"target": -0.84,
"change": 2.89
},
"qed": {
"source": 0.71,
"target": 0.87,
"change": 0.16
},
"drd2": {
"source": 0.03,
"target": 0.01,
"change": -0.02
},
"bbbp": {
"source": 0.54,
"target": 0.92,
"change": 0.38
},
"mutageni... | 5 | train | seen | O=C(Nc1cccc(CC[NH+]2CCCC2)c1)N1CCCC2CCCC21 | bbbp+plogp+qed |
mumoinstruct:train:df7fbde213c9036f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)N(CC2CC2)CCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficie... | <SMILES> C=CCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4ccccc4c2CC3(O)C1C5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)N(CC2CC2)CCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4", "properties": {"plogp": {"source": -27.99, "target": -26.19, "change": 1.8}, "qed": {"source": 0.29, "target": 0.58, "change": 0.29}, "drd2": {"source": 0.03, "target": 0.94, "change": 0.91}, "bbbp": {"sour... | bbbp+plogp+qed | Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)N(CC2CC2)CCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 | C=CCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4ccccc4c2CC3(O)C1C5 | {
"plogp": {
"source": -27.99,
"target": -26.19,
"change": 1.8
},
"qed": {
"source": 0.29,
"target": 0.58,
"change": 0.29
},
"drd2": {
"source": 0.03,
"target": 0.94,
"change": 0.91
},
"bbbp": {
"source": 0.72,
"target": 0.96,
"change": 0.24
},
"mutageni... | 4 | train | seen | C=CCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4ccccc4c2CC3(O)C1C5 | bbbp+plogp+qed |
mumoinstruct:train:2d4661df6e34863c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNS(=O)(=O)c1ccc(NC(=O)C2CC(=O)N(c3ccc(Cl)cc3)C2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> O=C(Nc1ccc2c(c1)CCC2)C1CC(=O)N(c2ccc(Cl)cc2)C1 </SMILES> | {"source_smiles": "CNS(=O)(=O)c1ccc(NC(=O)C2CC(=O)N(c3ccc(Cl)cc3)C2)cc1", "properties": {"plogp": {"source": 0.76, "target": 1.87, "change": 1.11}, "qed": {"source": 0.79, "target": 0.91, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.69, "target": 0.98, "change": 0.29}, "m... | bbbp+plogp+qed | CNS(=O)(=O)c1ccc(NC(=O)C2CC(=O)N(c3ccc(Cl)cc3)C2)cc1 | O=C(Nc1ccc2c(c1)CCC2)C1CC(=O)N(c2ccc(Cl)cc2)C1 | {
"plogp": {
"source": 0.76,
"target": 1.87,
"change": 1.11
},
"qed": {
"source": 0.79,
"target": 0.91,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.69,
"target": 0.98,
"change": 0.29
},
"mutagenicity": {
... | 4 | train | seen | O=C(Nc1ccc2c(c1)CCC2)C1CC(=O)N(c2ccc(Cl)cc2)C1 | bbbp+plogp+qed |
mumoinstruct:train:6611932085575bb8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(CCCNC(=O)CO)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> CC(CCCN(C)C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 </SMILES> | {"source_smiles": "CC(CCCNC(=O)CO)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1", "properties": {"plogp": {"source": 0.62, "target": 1.73, "change": 1.11}, "qed": {"source": 0.46, "target": 0.62, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.25, "change": 0.25}, "bbbp": {"source": 0.39, "target": 0.81, "change": 0.42},... | bbbp+plogp+qed | CC(CCCNC(=O)CO)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 | CC(CCCN(C)C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 | {
"plogp": {
"source": 0.62,
"target": 1.73,
"change": 1.11
},
"qed": {
"source": 0.46,
"target": 0.62,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0.25,
"change": 0.25
},
"bbbp": {
"source": 0.39,
"target": 0.81,
"change": 0.42
},
"mutagenicity":... | 0 | train | seen | CC(CCCN(C)C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 | bbbp+plogp+qed |
mumoinstruct:train:033579e03d3ba2ca | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(NC)C(NC)C3)c(F)c21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(C)CC3)c(F)c21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(NC)C(NC)C3)c(F)c21", "properties": {"plogp": {"source": -1.59, "target": 1.35, "change": 2.94}, "qed": {"source": 0.72, "target": 0.92, "change": 0.2}, "drd2": {"source": 0.05, "target": 0.0, "change": -0.05}, "bbbp": {"source": 0.21, "target": 0.7, "change": 0.49}, "... | bbbp+plogp+qed | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(NC)C(NC)C3)c(F)c21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(C)CC3)c(F)c21 | {
"plogp": {
"source": -1.59,
"target": 1.35,
"change": 2.94
},
"qed": {
"source": 0.72,
"target": 0.92,
"change": 0.2
},
"drd2": {
"source": 0.05,
"target": 0,
"change": -0.05
},
"bbbp": {
"source": 0.21,
"target": 0.7,
"change": 0.49
},
"mutagenicity":... | 2 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(C)CC3)c(F)c21 | bbbp+plogp+qed |
mumoinstruct:train:473a2cc582f7aec9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)NC1CCC([NH+](C)C)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> CC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)NC1CCCC1 </SMILES> | {"source_smiles": "CC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)NC1CCC([NH+](C)C)C1", "properties": {"plogp": {"source": -1.55, "target": 1.66, "change": 3.21}, "qed": {"source": 0.71, "target": 0.87, "change": 0.16}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.3, "target": 0.88, "change": 0.58}, "... | bbbp+plogp+qed | CC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)NC1CCC([NH+](C)C)C1 | CC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)NC1CCCC1 | {
"plogp": {
"source": -1.55,
"target": 1.66,
"change": 3.21
},
"qed": {
"source": 0.71,
"target": 0.87,
"change": 0.16
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.3,
"target": 0.88,
"change": 0.58
},
"mutagenicity"... | 5 | train | seen | CC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)NC1CCCC1 | bbbp+plogp+qed |
mumoinstruct:train:52246c564e686851 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)c(S(N)(=O)=O)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)c(Cl)c1 </SMILES> | {"source_smiles": "CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)c(S(N)(=O)=O)c1", "properties": {"plogp": {"source": -1.18, "target": 0.41, "change": 1.59}, "qed": {"source": 0.71, "target": 0.83, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.57, "target": 0.93, "change": 0.36}, "mutageni... | bbbp+plogp+qed | CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)c(S(N)(=O)=O)c1 | CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)c(Cl)c1 | {
"plogp": {
"source": -1.18,
"target": 0.41,
"change": 1.59
},
"qed": {
"source": 0.71,
"target": 0.83,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.57,
"target": 0.93,
"change": 0.36
},
"mutagenicity": {
... | 0 | train | seen | CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)c(Cl)c1 | bbbp+plogp+qed |
mumoinstruct:train:5e83404b7482a329 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(CO)NC1=NS(=O)(=O)c2cc(Cl)ccc2N1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> CC(C)C(C)NC1=NS(=O)(=O)c2cc(Cl)ccc2N1 </SMILES> | {"source_smiles": "CC(CO)NC1=NS(=O)(=O)c2cc(Cl)ccc2N1", "properties": {"plogp": {"source": -1.27, "target": -0.08, "change": 1.19}, "qed": {"source": 0.75, "target": 0.88, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.23, "target": 0.54, "change": 0.31}, "mutagenicity": {"... | bbbp+plogp+qed | CC(CO)NC1=NS(=O)(=O)c2cc(Cl)ccc2N1 | CC(C)C(C)NC1=NS(=O)(=O)c2cc(Cl)ccc2N1 | {
"plogp": {
"source": -1.27,
"target": -0.08,
"change": 1.19
},
"qed": {
"source": 0.75,
"target": 0.88,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.23,
"target": 0.54,
"change": 0.31
},
"mutagenicity": {
... | 1 | train | seen | CC(C)C(C)NC1=NS(=O)(=O)c2cc(Cl)ccc2N1 | bbbp+plogp+qed |
mumoinstruct:train:5ab5cef6157e3534 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1n[nH]c(C)c1Sc1ccccc1NC(=O)N1CCOCC(O)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> Cc1n[nH]c(C)c1Sc1ccccc1NC(=O)N1CCOCC1 </SMILES> | {"source_smiles": "Cc1n[nH]c(C)c1Sc1ccccc1NC(=O)N1CCOCC(O)C1", "properties": {"plogp": {"source": -3.41, "target": 1.3, "change": 4.71}, "qed": {"source": 0.78, "target": 0.91, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.71, "target": 0.96, "change": 0.25}, "mutagenicity... | bbbp+plogp+qed | Cc1n[nH]c(C)c1Sc1ccccc1NC(=O)N1CCOCC(O)C1 | Cc1n[nH]c(C)c1Sc1ccccc1NC(=O)N1CCOCC1 | {
"plogp": {
"source": -3.41,
"target": 1.3,
"change": 4.71
},
"qed": {
"source": 0.78,
"target": 0.91,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.71,
"target": 0.96,
"change": 0.25
},
"mutagenicity": {
... | 0 | train | seen | Cc1n[nH]c(C)c1Sc1ccccc1NC(=O)N1CCOCC1 | bbbp+plogp+qed |
mumoinstruct:train:aaec07442964c433 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCCO)C(=O)Nc1c2c(nn1-c1ccc(F)cc1)CSC2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> CC(C)(C)C(=O)Nc1c2c(nn1-c1ccc(F)cc1)CSC2 </SMILES> | {"source_smiles": "O=C(NCCO)C(=O)Nc1c2c(nn1-c1ccc(F)cc1)CSC2", "properties": {"plogp": {"source": -0.41, "target": 1.68, "change": 2.09}, "qed": {"source": 0.71, "target": 0.92, "change": 0.21}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.64, "target": 0.95, "change": 0.31}, "mutagenicit... | bbbp+plogp+qed | O=C(NCCO)C(=O)Nc1c2c(nn1-c1ccc(F)cc1)CSC2 | CC(C)(C)C(=O)Nc1c2c(nn1-c1ccc(F)cc1)CSC2 | {
"plogp": {
"source": -0.41,
"target": 1.68,
"change": 2.09
},
"qed": {
"source": 0.71,
"target": 0.92,
"change": 0.21
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.64,
"target": 0.95,
"change": 0.31
},
"mutagenicity": {
... | 0 | train | seen | CC(C)(C)C(=O)Nc1c2c(nn1-c1ccc(F)cc1)CSC2 | bbbp+plogp+qed |
mumoinstruct:train:f48e800cc926a0fd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCC(NCC(O)CO)CC3)cc12 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(C(C)=O)CC3)cc12 </SMILES> | {"source_smiles": "COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCC(NCC(O)CO)CC3)cc12", "properties": {"plogp": {"source": 0.69, "target": 1.99, "change": 1.3}, "qed": {"source": 0.48, "target": 0.76, "change": 0.28}, "drd2": {"source": 0.26, "target": 0.05, "change": -0.21}, "bbbp": {"source": 0.71, "target": 0.96, "change": 0.25}, "... | bbbp+plogp+qed | COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCC(NCC(O)CO)CC3)cc12 | COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(C(C)=O)CC3)cc12 | {
"plogp": {
"source": 0.69,
"target": 1.99,
"change": 1.3
},
"qed": {
"source": 0.48,
"target": 0.76,
"change": 0.28
},
"drd2": {
"source": 0.26,
"target": 0.05,
"change": -0.21
},
"bbbp": {
"source": 0.71,
"target": 0.96,
"change": 0.25
},
"mutagenicit... | 1 | train | seen | COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(C(C)=O)CC3)cc12 | bbbp+plogp+qed |
mumoinstruct:train:d5a937fa0174c4de | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ccccc1NC(=O)C(=O)NC(C)C[NH+]1CCCC(C)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> CCc1ccccc1NC(=O)C(=O)NC(C)CC1CCCC(C)C1 </SMILES> | {"source_smiles": "CCc1ccccc1NC(=O)C(=O)NC(C)C[NH+]1CCCC(C)C1", "properties": {"plogp": {"source": -2.25, "target": 1.09, "change": 3.34}, "qed": {"source": 0.7, "target": 0.8, "change": 0.1}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.65, "target": 0.98, "change": 0.33}, "mutagenicity"... | bbbp+plogp+qed | CCc1ccccc1NC(=O)C(=O)NC(C)C[NH+]1CCCC(C)C1 | CCc1ccccc1NC(=O)C(=O)NC(C)CC1CCCC(C)C1 | {
"plogp": {
"source": -2.25,
"target": 1.09,
"change": 3.34
},
"qed": {
"source": 0.7,
"target": 0.8,
"change": 0.1
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.65,
"target": 0.98,
"change": 0.33
},
"mutagenicity": {
"... | 5 | train | seen | CCc1ccccc1NC(=O)C(=O)NC(C)CC1CCCC(C)C1 | bbbp+plogp+qed |
mumoinstruct:train:bf64f871dbc3f0c4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NC(C)C(=O)NCC(c1cccc(Cl)c1)[NH+]1CCCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> CC(=O)NC(C)C(=O)NCC(c1ccc(C)cc1)c1cccc(Cl)c1 </SMILES> | {"source_smiles": "CC(=O)NC(C)C(=O)NCC(c1cccc(Cl)c1)[NH+]1CCCC1", "properties": {"plogp": {"source": -2.4, "target": 1.24, "change": 3.64}, "qed": {"source": 0.71, "target": 0.83, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.34, "target": 0.76, "change": 0.42}, "mutagenic... | bbbp+plogp+qed | CC(=O)NC(C)C(=O)NCC(c1cccc(Cl)c1)[NH+]1CCCC1 | CC(=O)NC(C)C(=O)NCC(c1ccc(C)cc1)c1cccc(Cl)c1 | {
"plogp": {
"source": -2.4,
"target": 1.24,
"change": 3.64
},
"qed": {
"source": 0.71,
"target": 0.83,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.34,
"target": 0.76,
"change": 0.42
},
"mutagenicity": {
... | 1 | train | seen | CC(=O)NC(C)C(=O)NCC(c1ccc(C)cc1)c1cccc(Cl)c1 | bbbp+plogp+qed |
mumoinstruct:train:704e394003a76c14 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ccc(N2CC(C(=O)NCCC[NH+](C)C)CC2=O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> CCc1ccc(N2CC(C(=O)NCCc3ccccn3)CC2=O)cc1 </SMILES> | {"source_smiles": "CCc1ccc(N2CC(C(=O)NCCC[NH+](C)C)CC2=O)cc1", "properties": {"plogp": {"source": -1.69, "target": 0.82, "change": 2.51}, "qed": {"source": 0.71, "target": 0.88, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.55, "target": 0.96, "change": 0.41}, "mutagenicit... | bbbp+plogp+qed | CCc1ccc(N2CC(C(=O)NCCC[NH+](C)C)CC2=O)cc1 | CCc1ccc(N2CC(C(=O)NCCc3ccccn3)CC2=O)cc1 | {
"plogp": {
"source": -1.69,
"target": 0.82,
"change": 2.51
},
"qed": {
"source": 0.71,
"target": 0.88,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.55,
"target": 0.96,
"change": 0.41
},
"mutagenicity": {
... | 5 | train | seen | CCc1ccc(N2CC(C(=O)NCCc3ccccn3)CC2=O)cc1 | bbbp+plogp+qed |
mumoinstruct:train:0b3d783ad92f93f1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> [NH3+]CC(O)CN1CCN(c2ccccc2F)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should onl... | <SMILES> OC(CN1CCN(c2ccccc2F)CC1)c1ccc(Br)cc1 </SMILES> | {"source_smiles": "[NH3+]CC(O)CN1CCN(c2ccccc2F)CC1", "properties": {"plogp": {"source": -1.75, "target": 1.7, "change": 3.45}, "qed": {"source": 0.77, "target": 0.88, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.47, "change": 0.47}, "bbbp": {"source": 0.63, "target": 0.97, "change": 0.34}, "mutagenicity": {"sou... | bbbp+plogp+qed | [NH3+]CC(O)CN1CCN(c2ccccc2F)CC1 | OC(CN1CCN(c2ccccc2F)CC1)c1ccc(Br)cc1 | {
"plogp": {
"source": -1.75,
"target": 1.7,
"change": 3.45
},
"qed": {
"source": 0.77,
"target": 0.88,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0.47,
"change": 0.47
},
"bbbp": {
"source": 0.63,
"target": 0.97,
"change": 0.34
},
"mutagenicity":... | 5 | train | seen | OC(CN1CCN(c2ccccc2F)CC1)c1ccc(Br)cc1 | bbbp+plogp+qed |
mumoinstruct:train:2c092cc771021aa9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1nc(C(=O)N(C)CC[NH+](C)C)cc(C2CC[NH+](C)CC2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> CCCN(C)C(=O)c1cc(C2CC[NH+](C)CC2)nc(C)n1 </SMILES> | {"source_smiles": "Cc1nc(C(=O)N(C)CC[NH+](C)C)cc(C2CC[NH+](C)CC2)n1", "properties": {"plogp": {"source": -4.51, "target": -1.93, "change": 2.58}, "qed": {"source": 0.69, "target": 0.89, "change": 0.2}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.44, "target": 0.78, "change": 0.34}, "mu... | bbbp+plogp+qed | Cc1nc(C(=O)N(C)CC[NH+](C)C)cc(C2CC[NH+](C)CC2)n1 | CCCN(C)C(=O)c1cc(C2CC[NH+](C)CC2)nc(C)n1 | {
"plogp": {
"source": -4.51,
"target": -1.93,
"change": 2.58
},
"qed": {
"source": 0.69,
"target": 0.89,
"change": 0.2
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.44,
"target": 0.78,
"change": 0.34
},
"mutagenicity"... | 0 | train | seen | CCCN(C)C(=O)c1cc(C2CC[NH+](C)CC2)nc(C)n1 | bbbp+plogp+qed |
mumoinstruct:train:07450237b5c25ec5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(N2CCN(CCCNC(=O)C3CCN(S(=O)(=O)N4CCOCC4)CC3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase Q... | <SMILES> COc1ccc(N2CCN(CCCNC(=O)C3COc4ccccc4C3)CC2)cc1 </SMILES> | {"source_smiles": "COc1ccc(N2CCN(CCCNC(=O)C3CCN(S(=O)(=O)N4CCOCC4)CC3)CC2)cc1", "properties": {"plogp": {"source": -0.3, "target": 0.84, "change": 1.14}, "qed": {"source": 0.49, "target": 0.71, "change": 0.22}, "drd2": {"source": 0.02, "target": 0.44, "change": 0.42}, "bbbp": {"source": 0.63, "target": 0.92, "change": ... | bbbp+plogp+qed | COc1ccc(N2CCN(CCCNC(=O)C3CCN(S(=O)(=O)N4CCOCC4)CC3)CC2)cc1 | COc1ccc(N2CCN(CCCNC(=O)C3COc4ccccc4C3)CC2)cc1 | {
"plogp": {
"source": -0.3,
"target": 0.84,
"change": 1.14
},
"qed": {
"source": 0.49,
"target": 0.71,
"change": 0.22
},
"drd2": {
"source": 0.02,
"target": 0.44,
"change": 0.42
},
"bbbp": {
"source": 0.63,
"target": 0.92,
"change": 0.29
},
"mutagenicit... | 4 | train | seen | COc1ccc(N2CCN(CCCNC(=O)C3COc4ccccc4C3)CC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:f13629aabae09242 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)CC(NC(=O)N1CCC([N+]2=CCCC2)C1)c1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> CC1CCCN(C(=O)NC(CS(C)(=O)=O)c2ccccc2)C1 </SMILES> | {"source_smiles": "CS(=O)(=O)CC(NC(=O)N1CCC([N+]2=CCCC2)C1)c1ccccc1", "properties": {"plogp": {"source": -1.59, "target": 0.2, "change": 1.79}, "qed": {"source": 0.8, "target": 0.92, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.77, "target": 0.98, "change": 0.21}, "mutage... | bbbp+plogp+qed | CS(=O)(=O)CC(NC(=O)N1CCC([N+]2=CCCC2)C1)c1ccccc1 | CC1CCCN(C(=O)NC(CS(C)(=O)=O)c2ccccc2)C1 | {
"plogp": {
"source": -1.59,
"target": 0.2,
"change": 1.79
},
"qed": {
"source": 0.8,
"target": 0.92,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.77,
"target": 0.98,
"change": 0.21
},
"mutagenicity": {
... | 5 | train | seen | CC1CCCN(C(=O)NC(CS(C)(=O)=O)c2ccccc2)C1 | bbbp+plogp+qed |
mumoinstruct:train:7c216cb7e93e9d25 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(COc1ccc(OCCNCC(O)COc2ccccc2)cc1)NCCO </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> OC(CNCCOc1ccc(Cl)cc1)COc1ccccc1 </SMILES> | {"source_smiles": "O=C(COc1ccc(OCCNCC(O)COc2ccccc2)cc1)NCCO", "properties": {"plogp": {"source": -0.47, "target": 1.39, "change": 1.86}, "qed": {"source": 0.34, "target": 0.7, "change": 0.36}, "drd2": {"source": 0.17, "target": 0.85, "change": 0.68}, "bbbp": {"source": 0.26, "target": 0.54, "change": 0.28}, "mutagenici... | bbbp+plogp+qed | O=C(COc1ccc(OCCNCC(O)COc2ccccc2)cc1)NCCO | OC(CNCCOc1ccc(Cl)cc1)COc1ccccc1 | {
"plogp": {
"source": -0.47,
"target": 1.39,
"change": 1.86
},
"qed": {
"source": 0.34,
"target": 0.7,
"change": 0.36
},
"drd2": {
"source": 0.17,
"target": 0.85,
"change": 0.68
},
"bbbp": {
"source": 0.26,
"target": 0.54,
"change": 0.28
},
"mutagenicit... | 5 | train | seen | OC(CNCCOc1ccc(Cl)cc1)COc1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:20fb7233208e0cd3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCCC(O)c1cccc2ccccc12)c1cc2ccccc2oc1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> O=C(NCCC(O)c1cccc2ccccc12)c1ccc(Cl)cc1Cl </SMILES> | {"source_smiles": "O=C(NCCC(O)c1cccc2ccccc12)c1cc2ccccc2oc1=O", "properties": {"plogp": {"source": 1.7, "target": 2.75, "change": 1.05}, "qed": {"source": 0.52, "target": 0.66, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.59, "target": 0.8, "change": 0.21}, "mutagenicity"... | bbbp+plogp+qed | O=C(NCCC(O)c1cccc2ccccc12)c1cc2ccccc2oc1=O | O=C(NCCC(O)c1cccc2ccccc12)c1ccc(Cl)cc1Cl | {
"plogp": {
"source": 1.7,
"target": 2.75,
"change": 1.05
},
"qed": {
"source": 0.52,
"target": 0.66,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.59,
"target": 0.8,
"change": 0.21
},
"mutagenicity": {
"... | 0 | train | seen | O=C(NCCC(O)c1cccc2ccccc12)c1ccc(Cl)cc1Cl | bbbp+plogp+qed |
mumoinstruct:train:e60d7beb7abd219b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCS(=O)(=O)[N-]c1ccc(NC(=O)NC(C)c2ccc(Cl)cc2Cl)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> CC(NC(=O)Nc1ccc(N(C)C)cc1)c1ccc(Cl)cc1Cl </SMILES> | {"source_smiles": "CCS(=O)(=O)[N-]c1ccc(NC(=O)NC(C)c2ccc(Cl)cc2Cl)cc1", "properties": {"plogp": {"source": 1.63, "target": 2.75, "change": 1.12}, "qed": {"source": 0.68, "target": 0.82, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.57, "target": 0.9, "change": 0.33}, "muta... | bbbp+plogp+qed | CCS(=O)(=O)[N-]c1ccc(NC(=O)NC(C)c2ccc(Cl)cc2Cl)cc1 | CC(NC(=O)Nc1ccc(N(C)C)cc1)c1ccc(Cl)cc1Cl | {
"plogp": {
"source": 1.63,
"target": 2.75,
"change": 1.12
},
"qed": {
"source": 0.68,
"target": 0.82,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.57,
"target": 0.9,
"change": 0.33
},
"mutagenicity": {
... | 1 | train | seen | CC(NC(=O)Nc1ccc(N(C)C)cc1)c1ccc(Cl)cc1Cl | bbbp+plogp+qed |
mumoinstruct:train:945c8ffd6cda693d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc(NC(=S)N2CCN(C(=O)C3CCCO3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> COc1ccc(NC(=S)N2CCN(C(=O)C3CCCO3)CC2)cc1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc(NC(=S)N2CCN(C(=O)C3CCCO3)CC2)cc1", "properties": {"plogp": {"source": -0.88, "target": 0.28, "change": 1.16}, "qed": {"source": 0.71, "target": 0.84, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.68, "target": 0.9, "change": 0.22}, "mutag... | bbbp+plogp+qed | NS(=O)(=O)c1ccc(NC(=S)N2CCN(C(=O)C3CCCO3)CC2)cc1 | COc1ccc(NC(=S)N2CCN(C(=O)C3CCCO3)CC2)cc1 | {
"plogp": {
"source": -0.88,
"target": 0.28,
"change": 1.16
},
"qed": {
"source": 0.71,
"target": 0.84,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.68,
"target": 0.9,
"change": 0.22
},
"mutagenicity": {
... | 1 | train | seen | COc1ccc(NC(=S)N2CCN(C(=O)C3CCCO3)CC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:5c987504fa9b4a67 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCC(=CC(=O)O)CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> CC(=O)NCC1CN(c2ccc(N3Cc4ccccc4C3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCC(=CC(=O)O)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -0.34, "target": 0.69, "change": 1.03}, "qed": {"source": 0.74, "target": 0.9, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.65, "target": 0.89, "change": 0.24}, "m... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCC(=CC(=O)O)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3Cc4ccccc4C3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -0.34,
"target": 0.69,
"change": 1.03
},
"qed": {
"source": 0.74,
"target": 0.9,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.65,
"target": 0.89,
"change": 0.24
},
"mutagenicity": {
... | 1 | train | seen | CC(=O)NCC1CN(c2ccc(N3Cc4ccccc4C3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:34cdf41379e015c3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(N2CCN(CCN3CCOCC3)CC2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> CCc1ncnc(N2CCC(C(F)(F)F)CC2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(N2CCN(CCN3CCOCC3)CC2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.61, "target": 0.84, "change": 1.45}, "qed": {"source": 0.71, "target": 0.82, "change": 0.11}, "drd2": {"source": 0.23, "target": 0.03, "change": -0.2}, "bbbp": {"source": 0.6, "target": 0.96, "change": 0.36}, "muta... | bbbp+plogp+qed | CCc1ncnc(N2CCN(CCN3CCOCC3)CC2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(N2CCC(C(F)(F)F)CC2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.61,
"target": 0.84,
"change": 1.45
},
"qed": {
"source": 0.71,
"target": 0.82,
"change": 0.11
},
"drd2": {
"source": 0.23,
"target": 0.03,
"change": -0.2
},
"bbbp": {
"source": 0.6,
"target": 0.96,
"change": 0.36
},
"mutagenicit... | 2 | train | seen | CCc1ncnc(N2CCC(C(F)(F)F)CC2)c1C#Cc1ccc(N)nc1 | bbbp+plogp+qed |
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