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:4facce99d93bb015 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)Oc1ccc(OS(N)(=O)=O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> NS(=O)(=O)Oc1ccc(-c2ccccc2)cc1 </SMILES> | {"source_smiles": "NS(=O)(=O)Oc1ccc(OS(N)(=O)=O)cc1", "properties": {"plogp": {"source": -1.43, "target": 1.47, "change": 2.9}, "qed": {"source": 0.71, "target": 0.9, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.54, "target": 0.81, "change": 0.27}, "mutagenicity": {"sourc... | bbbp+plogp+qed | NS(=O)(=O)Oc1ccc(OS(N)(=O)=O)cc1 | NS(=O)(=O)Oc1ccc(-c2ccccc2)cc1 | {
"plogp": {
"source": -1.43,
"target": 1.47,
"change": 2.9
},
"qed": {
"source": 0.71,
"target": 0.9,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.54,
"target": 0.81,
"change": 0.27
},
"mutagenicity": {
... | 1 | train | seen | NS(=O)(=O)Oc1ccc(-c2ccccc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:ad47762a3f46aeb0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N=C(N)N1CCC23c4c5ccc(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... | <SMILES> Cc1[nH]c2c(c1Cc1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 </SMILES> | {"source_smiles": "N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -29.18, "target": -18.64, "change": 10.54}, "qed": {"source": 0.16, "target": 0.53, "change": 0.37}, "drd2": {"source": 0.03, "target": 0.8, "change": 0.77}, "bbbp": {"sourc... | bbbp+plogp+qed | N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Cc1[nH]c2c(c1Cc1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | {
"plogp": {
"source": -29.18,
"target": -18.64,
"change": 10.54
},
"qed": {
"source": 0.16,
"target": 0.53,
"change": 0.37
},
"drd2": {
"source": 0.03,
"target": 0.8,
"change": 0.77
},
"bbbp": {
"source": 0.3,
"target": 0.93,
"change": 0.63
},
"mutageni... | 2 | train | seen | Cc1[nH]c2c(c1Cc1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | bbbp+plogp+qed |
mumoinstruct:train:7ea94a1f5741f1d3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CC(=O)N3)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> Cc1cccc(NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c1 </SMILES> | {"source_smiles": "Cc1cccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CC(=O)N3)c1", "properties": {"plogp": {"source": -2.62, "target": 1.54, "change": 4.16}, "qed": {"source": 0.74, "target": 0.91, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.46, "target": 0.78, "change": 0.32}, "mutage... | bbbp+plogp+qed | Cc1cccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CC(=O)N3)c1 | Cc1cccc(NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c1 | {
"plogp": {
"source": -2.62,
"target": 1.54,
"change": 4.16
},
"qed": {
"source": 0.74,
"target": 0.91,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.46,
"target": 0.78,
"change": 0.32
},
"mutagenicity": {
... | 4 | train | seen | Cc1cccc(NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c1 | bbbp+plogp+qed |
mumoinstruct:train:7b4211340e393479 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(CCc1ccccc1)NC(=O)NC1CCC([NH+](C)C)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> CC(CCc1ccccc1)NC(=O)NC1CCCCC1 </SMILES> | {"source_smiles": "CC(CCc1ccccc1)NC(=O)NC1CCC([NH+](C)C)C1", "properties": {"plogp": {"source": -1.58, "target": 2.0, "change": 3.58}, "qed": {"source": 0.73, "target": 0.85, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.73, "target": 0.99, "change": 0.26}, "mutagenicit... | bbbp+plogp+qed | CC(CCc1ccccc1)NC(=O)NC1CCC([NH+](C)C)C1 | CC(CCc1ccccc1)NC(=O)NC1CCCCC1 | {
"plogp": {
"source": -1.58,
"target": 2,
"change": 3.58
},
"qed": {
"source": 0.73,
"target": 0.85,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.73,
"target": 0.99,
"change": 0.26
},
"mutagenicity": ... | 1 | train | seen | CC(CCc1ccccc1)NC(=O)NC1CCCCC1 | bbbp+plogp+qed |
mumoinstruct:train:e7861521546c41e7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and incre... | <SMILES> O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccncn1 </SMILES> | {"source_smiles": "CC(=O)NCC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -21.95, "target": -20.7, "change": 1.25}, "qed": {"source": 0.35, "target": 0.65, "change": 0.3}, "drd2": {"source": 0.02, "target": 0.7, "change": 0.68}, "bbbp": {"source": 0.56, "target": 0.81, "cha... | bbbp+plogp+qed | CC(=O)NCC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccncn1 | {
"plogp": {
"source": -21.95,
"target": -20.7,
"change": 1.25
},
"qed": {
"source": 0.35,
"target": 0.65,
"change": 0.3
},
"drd2": {
"source": 0.02,
"target": 0.7,
"change": 0.68
},
"bbbp": {
"source": 0.56,
"target": 0.81,
"change": 0.25
},
"mutagenici... | 0 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccncn1 | bbbp+plogp+qed |
mumoinstruct:train:286ffe4ed6930dbe | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)S(=O)(=O)c1ccc(CNC(=O)N2CCC(CC[NH+](C)C)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> CCCC1CCN(C(=O)NCc2ccc(S(=O)(=O)N(C)C)cc2)CC1 </SMILES> | {"source_smiles": "CN(C)S(=O)(=O)c1ccc(CNC(=O)N2CCC(CC[NH+](C)C)CC2)cc1", "properties": {"plogp": {"source": -1.11, "target": 1.5, "change": 2.61}, "qed": {"source": 0.7, "target": 0.84, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.44, "target": 0.95, "change": 0.51}, "mu... | bbbp+plogp+qed | CN(C)S(=O)(=O)c1ccc(CNC(=O)N2CCC(CC[NH+](C)C)CC2)cc1 | CCCC1CCN(C(=O)NCc2ccc(S(=O)(=O)N(C)C)cc2)CC1 | {
"plogp": {
"source": -1.11,
"target": 1.5,
"change": 2.61
},
"qed": {
"source": 0.7,
"target": 0.84,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.44,
"target": 0.95,
"change": 0.51
},
"mutagenicity": {
... | 5 | train | seen | CCCC1CCN(C(=O)NCc2ccc(S(=O)(=O)N(C)C)cc2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:c97adc7cbf1c0d3c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+]1CCN(C2CC[NH+](CC(C)=Cc3ccc(OC)cc3)C2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> COc1ccc(C=C(C)C[NH+]2CCC(N3CCCC3)C2)cc1 </SMILES> | {"source_smiles": "CC[NH+]1CCN(C2CC[NH+](CC(C)=Cc3ccc(OC)cc3)C2)CC1", "properties": {"plogp": {"source": -4.02, "target": -1.45, "change": 2.57}, "qed": {"source": 0.76, "target": 0.89, "change": 0.13}, "drd2": {"source": 0.02, "target": 0.11, "change": 0.09}, "bbbp": {"source": 0.4, "target": 0.72, "change": 0.32}, "m... | bbbp+plogp+qed | CC[NH+]1CCN(C2CC[NH+](CC(C)=Cc3ccc(OC)cc3)C2)CC1 | COc1ccc(C=C(C)C[NH+]2CCC(N3CCCC3)C2)cc1 | {
"plogp": {
"source": -4.02,
"target": -1.45,
"change": 2.57
},
"qed": {
"source": 0.76,
"target": 0.89,
"change": 0.13
},
"drd2": {
"source": 0.02,
"target": 0.11,
"change": 0.09
},
"bbbp": {
"source": 0.4,
"target": 0.72,
"change": 0.32
},
"mutagenici... | 2 | train | seen | COc1ccc(C=C(C)C[NH+]2CCC(N3CCCC3)C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:64bacf9a44f8b3a2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCN1CCN(c2ccc(N3CC(CNC(C)=O)OC3=O)cc2F)S1(=O)=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CC(=O)NCC1CN(c2ccc(-n3ccnc3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CCN1CCN(c2ccc(N3CC(CNC(C)=O)OC3=O)cc2F)S1(=O)=O", "properties": {"plogp": {"source": -1.51, "target": -0.36, "change": 1.15}, "qed": {"source": 0.78, "target": 0.93, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.65, "target": 0.86, "change": 0.21}, "muta... | bbbp+plogp+qed | CCN1CCN(c2ccc(N3CC(CNC(C)=O)OC3=O)cc2F)S1(=O)=O | CC(=O)NCC1CN(c2ccc(-n3ccnc3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.51,
"target": -0.36,
"change": 1.15
},
"qed": {
"source": 0.78,
"target": 0.93,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.65,
"target": 0.86,
"change": 0.21
},
"mutagenicity": {
... | 0 | train | seen | CC(=O)NCC1CN(c2ccc(-n3ccnc3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:f98fac0ba2562fcb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(CNC(=O)c2c(C)oc(CO)c(O)c2=O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> COc1ccc(CNC(=O)c2c(C)cc(=O)oc2C)cc1 </SMILES> | {"source_smiles": "COc1ccc(CNC(=O)c2c(C)oc(CO)c(O)c2=O)cc1", "properties": {"plogp": {"source": -0.0, "target": 1.34, "change": 1.34}, "qed": {"source": 0.76, "target": 0.94, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.26, "target": 0.8, "change": 0.54}, "mutagenicity": ... | bbbp+plogp+qed | COc1ccc(CNC(=O)c2c(C)oc(CO)c(O)c2=O)cc1 | COc1ccc(CNC(=O)c2c(C)cc(=O)oc2C)cc1 | {
"plogp": {
"source": 0,
"target": 1.34,
"change": 1.34
},
"qed": {
"source": 0.76,
"target": 0.94,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.26,
"target": 0.8,
"change": 0.54
},
"mutagenicity": {
"so... | 1 | train | seen | COc1ccc(CNC(=O)c2c(C)cc(=O)oc2C)cc1 | bbbp+plogp+qed |
mumoinstruct:train:1c73a57d05aee470 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2c(cc1O)CCC1C2CCC2(C)C(O)C(O)CC12 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> COc1cc2c(cc1O)CCC1C2CCC2(C)C(CC(C)=O)CCC12 </SMILES> | {"source_smiles": "COc1cc2c(cc1O)CCC1C2CCC2(C)C(O)C(O)CC12", "properties": {"plogp": {"source": -0.78, "target": 0.91, "change": 1.69}, "qed": {"source": 0.74, "target": 0.85, "change": 0.11}, "drd2": {"source": 0.11, "target": 0.06, "change": -0.05}, "bbbp": {"source": 0.71, "target": 0.93, "change": 0.22}, "mutagenic... | bbbp+plogp+qed | COc1cc2c(cc1O)CCC1C2CCC2(C)C(O)C(O)CC12 | COc1cc2c(cc1O)CCC1C2CCC2(C)C(CC(C)=O)CCC12 | {
"plogp": {
"source": -0.78,
"target": 0.91,
"change": 1.69
},
"qed": {
"source": 0.74,
"target": 0.85,
"change": 0.11
},
"drd2": {
"source": 0.11,
"target": 0.06,
"change": -0.05
},
"bbbp": {
"source": 0.71,
"target": 0.93,
"change": 0.22
},
"mutagenic... | 4 | train | seen | COc1cc2c(cc1O)CCC1C2CCC2(C)C(CC(C)=O)CCC12 | bbbp+plogp+qed |
mumoinstruct:train:82477da4fad44383 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NC1CCN(C(=O)NC2CCC([NH+](C)C)C2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> C[NH+](C)C1CCC(NC(=O)N2CCC(Nc3ccccc3)CC2)C1 </SMILES> | {"source_smiles": "CC(=O)NC1CCN(C(=O)NC2CCC([NH+](C)C)C2)CC1", "properties": {"plogp": {"source": -3.1, "target": -1.38, "change": 1.72}, "qed": {"source": 0.65, "target": 0.78, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.58, "target": 0.89, "change": 0.31}, "mutagenic... | bbbp+plogp+qed | CC(=O)NC1CCN(C(=O)NC2CCC([NH+](C)C)C2)CC1 | C[NH+](C)C1CCC(NC(=O)N2CCC(Nc3ccccc3)CC2)C1 | {
"plogp": {
"source": -3.1,
"target": -1.38,
"change": 1.72
},
"qed": {
"source": 0.65,
"target": 0.78,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.58,
"target": 0.89,
"change": 0.31
},
"mutagenicity"... | 4 | train | seen | C[NH+](C)C1CCC(NC(=O)N2CCC(Nc3ccccc3)CC2)C1 | bbbp+plogp+qed |
mumoinstruct:train:fdeba4b2079b834d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC(NC(=O)NC1CC[NH+](C)CC1)c1nc(C(F)(F)F)cs1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> CCC(NC(=O)C(C)(C)C)c1nc(C(F)(F)F)cs1 </SMILES> | {"source_smiles": "CCC(NC(=O)NC1CC[NH+](C)CC1)c1nc(C(F)(F)F)cs1", "properties": {"plogp": {"source": -1.83, "target": 1.04, "change": 2.87}, "qed": {"source": 0.77, "target": 0.92, "change": 0.15}, "drd2": {"source": 0.02, "target": 0.0, "change": -0.02}, "bbbp": {"source": 0.6, "target": 0.97, "change": 0.37}, "mutage... | bbbp+plogp+qed | CCC(NC(=O)NC1CC[NH+](C)CC1)c1nc(C(F)(F)F)cs1 | CCC(NC(=O)C(C)(C)C)c1nc(C(F)(F)F)cs1 | {
"plogp": {
"source": -1.83,
"target": 1.04,
"change": 2.87
},
"qed": {
"source": 0.77,
"target": 0.92,
"change": 0.15
},
"drd2": {
"source": 0.02,
"target": 0,
"change": -0.02
},
"bbbp": {
"source": 0.6,
"target": 0.97,
"change": 0.37
},
"mutagenicity"... | 4 | train | seen | CCC(NC(=O)C(C)(C)C)c1nc(C(F)(F)F)cs1 | bbbp+plogp+qed |
mumoinstruct:train:75a75f165a1452cc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC(C)Oc1cccc(NC(=O)C(=O)NC(C)CO)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should... | <SMILES> CCC(C)Oc1cccc(NC(=O)C(=O)NC2CCC(C)CC2)c1 </SMILES> | {"source_smiles": "CCC(C)Oc1cccc(NC(=O)C(=O)NC(C)CO)c1", "properties": {"plogp": {"source": -0.37, "target": 1.46, "change": 1.83}, "qed": {"source": 0.69, "target": 0.81, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.55, "target": 0.93, "change": 0.38}, "mutagenicity": {"... | bbbp+plogp+qed | CCC(C)Oc1cccc(NC(=O)C(=O)NC(C)CO)c1 | CCC(C)Oc1cccc(NC(=O)C(=O)NC2CCC(C)CC2)c1 | {
"plogp": {
"source": -0.37,
"target": 1.46,
"change": 1.83
},
"qed": {
"source": 0.69,
"target": 0.81,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.55,
"target": 0.93,
"change": 0.38
},
"mutagenicity": {
... | 1 | train | seen | CCC(C)Oc1cccc(NC(=O)C(=O)NC2CCC(C)CC2)c1 | bbbp+plogp+qed |
mumoinstruct:train:b9b5ed6d35d89baa | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1nn(-c2ccccc2)c(C)c1CC(=O)N1CCCC(c2[nH+]ccn2C)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> CCC1CCCN(C(=O)Cc2c(C)nn(-c3ccccc3)c2C)C1 </SMILES> | {"source_smiles": "Cc1nn(-c2ccccc2)c(C)c1CC(=O)N1CCCC(c2[nH+]ccn2C)C1", "properties": {"plogp": {"source": -0.36, "target": 1.63, "change": 1.99}, "qed": {"source": 0.7, "target": 0.86, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.75, "target": 0.99, "change": 0.24}, "mut... | bbbp+plogp+qed | Cc1nn(-c2ccccc2)c(C)c1CC(=O)N1CCCC(c2[nH+]ccn2C)C1 | CCC1CCCN(C(=O)Cc2c(C)nn(-c3ccccc3)c2C)C1 | {
"plogp": {
"source": -0.36,
"target": 1.63,
"change": 1.99
},
"qed": {
"source": 0.7,
"target": 0.86,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.75,
"target": 0.99,
"change": 0.24
},
"mutagenicity": {
... | 4 | train | seen | CCC1CCCN(C(=O)Cc2c(C)nn(-c3ccccc3)c2C)C1 | bbbp+plogp+qed |
mumoinstruct:train:94d90ab8656a7188 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(C)c(N2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CC(=O)N4)CC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase Q... | <SMILES> Cc1ccc(C)c(N2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)CC2)c1 </SMILES> | {"source_smiles": "Cc1ccc(C)c(N2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CC(=O)N4)CC2)c1", "properties": {"plogp": {"source": -2.81, "target": 0.88, "change": 3.69}, "qed": {"source": 0.73, "target": 0.85, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.52, "target": 0.85, "change": 0.... | bbbp+plogp+qed | Cc1ccc(C)c(N2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CC(=O)N4)CC2)c1 | Cc1ccc(C)c(N2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)CC2)c1 | {
"plogp": {
"source": -2.81,
"target": 0.88,
"change": 3.69
},
"qed": {
"source": 0.73,
"target": 0.85,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.52,
"target": 0.85,
"change": 0.33
},
"mutagenicity": {
... | 5 | train | seen | Cc1ccc(C)c(N2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)CC2)c1 | bbbp+plogp+qed |
mumoinstruct:train:34a23fa15c9de89b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(NC(=O)NCc1ccc(S(N)(=O)=O)cc1)c1ccccn1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> CC(NC(=O)NCc1ccc(Cl)cc1)c1ccccn1 </SMILES> | {"source_smiles": "CC(NC(=O)NCc1ccc(S(N)(=O)=O)cc1)c1ccccn1", "properties": {"plogp": {"source": 0.08, "target": 1.7, "change": 1.62}, "qed": {"source": 0.76, "target": 0.91, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.59, "target": 0.88, "change": 0.29}, "mutagenicity":... | bbbp+plogp+qed | CC(NC(=O)NCc1ccc(S(N)(=O)=O)cc1)c1ccccn1 | CC(NC(=O)NCc1ccc(Cl)cc1)c1ccccn1 | {
"plogp": {
"source": 0.08,
"target": 1.7,
"change": 1.62
},
"qed": {
"source": 0.76,
"target": 0.91,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.59,
"target": 0.88,
"change": 0.29
},
"mutagenicity": {
... | 5 | train | seen | CC(NC(=O)NCc1ccc(Cl)cc1)c1ccccn1 | bbbp+plogp+qed |
mumoinstruct:train:3db192655f94b097 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCCC1(C(=O)[O-])CCC[NH+](CC2CN(C)CCO2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> CCCC1(C(=O)Nc2cccc(C)c2)CCC[NH+](CC2CN(C)CCO2)C1 </SMILES> | {"source_smiles": "CCCC1(C(=O)[O-])CCC[NH+](CC2CN(C)CCO2)C1", "properties": {"plogp": {"source": -5.15, "target": -1.94, "change": 3.21}, "qed": {"source": 0.67, "target": 0.8, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.03, "change": 0.02}, "bbbp": {"source": 0.27, "target": 0.78, "change": 0.51}, "mutagenic... | bbbp+plogp+qed | CCCC1(C(=O)[O-])CCC[NH+](CC2CN(C)CCO2)C1 | CCCC1(C(=O)Nc2cccc(C)c2)CCC[NH+](CC2CN(C)CCO2)C1 | {
"plogp": {
"source": -5.15,
"target": -1.94,
"change": 3.21
},
"qed": {
"source": 0.67,
"target": 0.8,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0.03,
"change": 0.02
},
"bbbp": {
"source": 0.27,
"target": 0.78,
"change": 0.51
},
"mutagenici... | 4 | train | seen | CCCC1(C(=O)Nc2cccc(C)c2)CCC[NH+](CC2CN(C)CCO2)C1 | bbbp+plogp+qed |
mumoinstruct:train:998778396a346c87 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(CNC(=O)NC1CCS(=O)(=O)C1)C[NH+]1CCCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> CC(CNC(=O)NC1CCS(=O)(=O)C1)CSC1CCCC1 </SMILES> | {"source_smiles": "CC(CNC(=O)NC1CCS(=O)(=O)C1)C[NH+]1CCCC1", "properties": {"plogp": {"source": -4.26, "target": -0.74, "change": 3.52}, "qed": {"source": 0.6, "target": 0.78, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.37, "target": 0.94, "change": 0.57}, "mutagenicity"... | bbbp+plogp+qed | CC(CNC(=O)NC1CCS(=O)(=O)C1)C[NH+]1CCCC1 | CC(CNC(=O)NC1CCS(=O)(=O)C1)CSC1CCCC1 | {
"plogp": {
"source": -4.26,
"target": -0.74,
"change": 3.52
},
"qed": {
"source": 0.6,
"target": 0.78,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.37,
"target": 0.94,
"change": 0.57
},
"mutagenicity": {
... | 0 | train | seen | CC(CNC(=O)NC1CCS(=O)(=O)C1)CSC1CCCC1 | bbbp+plogp+qed |
mumoinstruct:train:d6310c661581891f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(CO)NC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> OC(CNCCOc1ccccc1)COc1ccccc1 </SMILES> | {"source_smiles": "CC(C)(CO)NC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1", "properties": {"plogp": {"source": -0.15, "target": 1.01, "change": 1.16}, "qed": {"source": 0.33, "target": 0.69, "change": 0.36}, "drd2": {"source": 0.08, "target": 0.3, "change": 0.22}, "bbbp": {"source": 0.15, "target": 0.52, "change": 0.37}, "muta... | bbbp+plogp+qed | CC(C)(CO)NC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1 | OC(CNCCOc1ccccc1)COc1ccccc1 | {
"plogp": {
"source": -0.15,
"target": 1.01,
"change": 1.16
},
"qed": {
"source": 0.33,
"target": 0.69,
"change": 0.36
},
"drd2": {
"source": 0.08,
"target": 0.3,
"change": 0.22
},
"bbbp": {
"source": 0.15,
"target": 0.52,
"change": 0.37
},
"mutagenicit... | 1 | train | seen | OC(CNCCOc1ccccc1)COc1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:41e425a1652c8d34 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CC(C)(C)NS3(=O)=O)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> CC(=O)NCC1CN(c2ccc(-n3ccc(C)n3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CC(C)(C)NS3(=O)=O)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -1.68, "target": -0.17, "change": 1.51}, "qed": {"source": 0.77, "target": 0.93, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.36, "target": 0.89, "change": 0.53},... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CC(C)(C)NS3(=O)=O)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(-n3ccc(C)n3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.68,
"target": -0.17,
"change": 1.51
},
"qed": {
"source": 0.77,
"target": 0.93,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.36,
"target": 0.89,
"change": 0.53
},
"mutagenicity": {
... | 2 | train | seen | CC(=O)NCC1CN(c2ccc(-n3ccc(C)n3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:12f4078ab0e4e60f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CONC(=O)c1ccc(Oc2ccc(C#CC3(O)CN4CCC3CC4)cc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> OC1(C#Cc2ccc(Oc3ccc(Br)cc3)cc2)CN2CCC1CC2 </SMILES> | {"source_smiles": "CONC(=O)c1ccc(Oc2ccc(C#CC3(O)CN4CCC3CC4)cc2)cc1", "properties": {"plogp": {"source": -0.66, "target": 0.53, "change": 1.19}, "qed": {"source": 0.62, "target": 0.78, "change": 0.16}, "drd2": {"source": 0.06, "target": 0.65, "change": 0.59}, "bbbp": {"source": 0.63, "target": 0.88, "change": 0.25}, "mu... | bbbp+plogp+qed | CONC(=O)c1ccc(Oc2ccc(C#CC3(O)CN4CCC3CC4)cc2)cc1 | OC1(C#Cc2ccc(Oc3ccc(Br)cc3)cc2)CN2CCC1CC2 | {
"plogp": {
"source": -0.66,
"target": 0.53,
"change": 1.19
},
"qed": {
"source": 0.62,
"target": 0.78,
"change": 0.16
},
"drd2": {
"source": 0.06,
"target": 0.65,
"change": 0.59
},
"bbbp": {
"source": 0.63,
"target": 0.88,
"change": 0.25
},
"mutagenici... | 4 | train | seen | OC1(C#Cc2ccc(Oc3ccc(Br)cc3)cc2)CN2CCC1CC2 | bbbp+plogp+qed |
mumoinstruct:train:894ebfb244c71256 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNS(=O)(=O)c1cc(C(=O)N2CCCCC2C[NH+](C)C)c(C)o1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> CCC1CCCCN1C(=O)c1cc(S(=O)(=O)NC)oc1C </SMILES> | {"source_smiles": "CNS(=O)(=O)c1cc(C(=O)N2CCCCC2C[NH+](C)C)c(C)o1", "properties": {"plogp": {"source": -2.84, "target": -0.15, "change": 2.69}, "qed": {"source": 0.76, "target": 0.92, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.29, "target": 0.91, "change": 0.62}, "mutag... | bbbp+plogp+qed | CNS(=O)(=O)c1cc(C(=O)N2CCCCC2C[NH+](C)C)c(C)o1 | CCC1CCCCN1C(=O)c1cc(S(=O)(=O)NC)oc1C | {
"plogp": {
"source": -2.84,
"target": -0.15,
"change": 2.69
},
"qed": {
"source": 0.76,
"target": 0.92,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.29,
"target": 0.91,
"change": 0.62
},
"mutagenicity": {
... | 1 | train | seen | CCC1CCCCN1C(=O)c1cc(S(=O)(=O)NC)oc1C | bbbp+plogp+qed |
mumoinstruct:train:580fab39e3c54a18 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOC(=O)C=CC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and in... | <SMILES> O=C(Cc1cccs1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "CCOC(=O)C=CC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -21.4, "target": -19.78, "change": 1.62}, "qed": {"source": 0.29, "target": 0.63, "change": 0.34}, "drd2": {"source": 0.02, "target": 0.73, "change": 0.71}, "bbbp": {"source": 0.62, "target": 0.84,... | bbbp+plogp+qed | CCOC(=O)C=CC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | O=C(Cc1cccs1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -21.4,
"target": -19.78,
"change": 1.62
},
"qed": {
"source": 0.29,
"target": 0.63,
"change": 0.34
},
"drd2": {
"source": 0.02,
"target": 0.73,
"change": 0.71
},
"bbbp": {
"source": 0.62,
"target": 0.84,
"change": 0.22
},
"mutageni... | 0 | train | seen | O=C(Cc1cccs1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | bbbp+plogp+qed |
mumoinstruct:train:a38481214433c5c8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and ... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.37, "target": 1.06, "change": 1.43}, "qed": {"source": 0.42, "target": 0.56, "change": 0.14}, "drd2": {"source": 0.1, "target": 0.57, "change": 0.47}, "bbbp": {"source": 0.54, "target": 0.86, ... | bbbp+plogp+qed | CCc1ncnc(-c2ccc(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.37,
"target": 1.06,
"change": 1.43
},
"qed": {
"source": 0.42,
"target": 0.56,
"change": 0.14
},
"drd2": {
"source": 0.1,
"target": 0.57,
"change": 0.47
},
"bbbp": {
"source": 0.54,
"target": 0.86,
"change": 0.32
},
"mutagenicit... | 2 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+plogp+qed |
mumoinstruct:train:3466ea98ae101a56 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1nnc2n1CCCC2NC(=O)NCC(C)C[NH+]1CCCCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> Cc1cc(C)n(CC(C)CNC(=O)NC2CCCn3c(C)nnc32)n1 </SMILES> | {"source_smiles": "Cc1nnc2n1CCCC2NC(=O)NCC(C)C[NH+]1CCCCC1", "properties": {"plogp": {"source": -3.05, "target": -0.77, "change": 2.28}, "qed": {"source": 0.73, "target": 0.87, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.49, "target": 0.86, "change": 0.37}, "mutagenici... | bbbp+plogp+qed | Cc1nnc2n1CCCC2NC(=O)NCC(C)C[NH+]1CCCCC1 | Cc1cc(C)n(CC(C)CNC(=O)NC2CCCn3c(C)nnc32)n1 | {
"plogp": {
"source": -3.05,
"target": -0.77,
"change": 2.28
},
"qed": {
"source": 0.73,
"target": 0.87,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.49,
"target": 0.86,
"change": 0.37
},
"mutagenicity... | 4 | train | seen | Cc1cc(C)n(CC(C)CNC(=O)NC2CCCn3c(C)nnc32)n1 | bbbp+plogp+qed |
mumoinstruct:train:dc642119bed99401 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ccc(N2CC(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2=O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> CCc1ccc(N2CC(C(=O)Nc3ccc(F)cc3)CC2=O)cc1 </SMILES> | {"source_smiles": "CCc1ccc(N2CC(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2=O)cc1", "properties": {"plogp": {"source": 0.59, "target": 1.79, "change": 1.2}, "qed": {"source": 0.72, "target": 0.94, "change": 0.22}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.65, "target": 0.97, "change": 0.32},... | bbbp+plogp+qed | CCc1ccc(N2CC(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2=O)cc1 | CCc1ccc(N2CC(C(=O)Nc3ccc(F)cc3)CC2=O)cc1 | {
"plogp": {
"source": 0.59,
"target": 1.79,
"change": 1.2
},
"qed": {
"source": 0.72,
"target": 0.94,
"change": 0.22
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.65,
"target": 0.97,
"change": 0.32
},
"mutagenicity": {
... | 5 | train | seen | CCc1ccc(N2CC(C(=O)Nc3ccc(F)cc3)CC2=O)cc1 | bbbp+plogp+qed |
mumoinstruct:train:00660f7b09783f01 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(CC1CCC[NH+]1C)C1(C[NH3+])CCS(=O)(=O)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> CN(CC1CCC[NH+]1C)C1(C[NH3+])CCC(C(F)(F)F)CC1 </SMILES> | {"source_smiles": "CN(CC1CCC[NH+]1C)C1(C[NH3+])CCS(=O)(=O)CC1", "properties": {"plogp": {"source": -6.17, "target": -4.06, "change": 2.11}, "qed": {"source": 0.62, "target": 0.77, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.02, "change": 0.02}, "bbbp": {"source": 0.45, "target": 0.95, "change": 0.5}, "mutageni... | bbbp+plogp+qed | CN(CC1CCC[NH+]1C)C1(C[NH3+])CCS(=O)(=O)CC1 | CN(CC1CCC[NH+]1C)C1(C[NH3+])CCC(C(F)(F)F)CC1 | {
"plogp": {
"source": -6.17,
"target": -4.06,
"change": 2.11
},
"qed": {
"source": 0.62,
"target": 0.77,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0.02,
"change": 0.02
},
"bbbp": {
"source": 0.45,
"target": 0.95,
"change": 0.5
},
"mutagenicity"... | 1 | train | seen | CN(CC1CCC[NH+]1C)C1(C[NH3+])CCC(C(F)(F)F)CC1 | bbbp+plogp+qed |
mumoinstruct:train:3b73fd05ef7115c3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cnc(S(=O)(=O)N2CCCC(C(=O)N3CCN(c4cccc[nH+]4)CC3)C2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QE... | <SMILES> CCn1cnc(S(=O)(=O)N2CCCC(C(=O)Nc3ccccc3)C2)c1 </SMILES> | {"source_smiles": "CCn1cnc(S(=O)(=O)N2CCCC(C(=O)N3CCN(c4cccc[nH+]4)CC3)C2)c1", "properties": {"plogp": {"source": -2.14, "target": 0.21, "change": 2.35}, "qed": {"source": 0.68, "target": 0.88, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.57, "target": 0.97, "change": 0.4}... | bbbp+plogp+qed | CCn1cnc(S(=O)(=O)N2CCCC(C(=O)N3CCN(c4cccc[nH+]4)CC3)C2)c1 | CCn1cnc(S(=O)(=O)N2CCCC(C(=O)Nc3ccccc3)C2)c1 | {
"plogp": {
"source": -2.14,
"target": 0.21,
"change": 2.35
},
"qed": {
"source": 0.68,
"target": 0.88,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.57,
"target": 0.97,
"change": 0.4
},
"mutagenicity": {
... | 0 | train | seen | CCn1cnc(S(=O)(=O)N2CCCC(C(=O)Nc3ccccc3)C2)c1 | bbbp+plogp+qed |
mumoinstruct:train:eb622123676957f4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)COc1ccc(Cl)cc1C#Cc1cccc(S(=O)(=O)CCO)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> O=C(O)COc1ccc(Cl)cc1C#Cc1cccc(C(F)(F)F)c1 </SMILES> | {"source_smiles": "O=C(O)COc1ccc(Cl)cc1C#Cc1cccc(S(=O)(=O)CCO)c1", "properties": {"plogp": {"source": 0.54, "target": 2.34, "change": 1.8}, "qed": {"source": 0.73, "target": 0.84, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.45, "target": 0.68, "change": 0.23}, "mutagen... | bbbp+plogp+qed | O=C(O)COc1ccc(Cl)cc1C#Cc1cccc(S(=O)(=O)CCO)c1 | O=C(O)COc1ccc(Cl)cc1C#Cc1cccc(C(F)(F)F)c1 | {
"plogp": {
"source": 0.54,
"target": 2.34,
"change": 1.8
},
"qed": {
"source": 0.73,
"target": 0.84,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.45,
"target": 0.68,
"change": 0.23
},
"mutagenicity": ... | 5 | train | seen | O=C(O)COc1ccc(Cl)cc1C#Cc1cccc(C(F)(F)F)c1 | bbbp+plogp+qed |
mumoinstruct:train:f5d21a7ec0745619 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccccc1OCCNCC(O)COc1cccc2[nH]nnc12 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> COc1ccccc1OCC(O)CNCCOc1ccccc1 </SMILES> | {"source_smiles": "COc1ccccc1OCCNCC(O)COc1cccc2[nH]nnc12", "properties": {"plogp": {"source": -0.4, "target": 0.92, "change": 1.32}, "qed": {"source": 0.47, "target": 0.66, "change": 0.19}, "drd2": {"source": 0.12, "target": 0.51, "change": 0.39}, "bbbp": {"source": 0.44, "target": 0.64, "change": 0.2}, "mutagenicity":... | bbbp+plogp+qed | COc1ccccc1OCCNCC(O)COc1cccc2[nH]nnc12 | COc1ccccc1OCC(O)CNCCOc1ccccc1 | {
"plogp": {
"source": -0.4,
"target": 0.92,
"change": 1.32
},
"qed": {
"source": 0.47,
"target": 0.66,
"change": 0.19
},
"drd2": {
"source": 0.12,
"target": 0.51,
"change": 0.39
},
"bbbp": {
"source": 0.44,
"target": 0.64,
"change": 0.2
},
"mutagenicity... | 4 | train | seen | COc1ccccc1OCC(O)CNCCOc1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:c7fbe7ced331ba16 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C(=O)CNc1ccc([N+](=O)[O-])cc1)C(CN1CCC(O)C1)c1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> CN(C(=O)CNc1ccc(Cl)c(Cl)c1)C(CN1CCC(O)C1)c1ccccc1 </SMILES> | {"source_smiles": "CN(C(=O)CNc1ccc([N+](=O)[O-])cc1)C(CN1CCC(O)C1)c1ccccc1", "properties": {"plogp": {"source": 0.04, "target": 1.05, "change": 1.01}, "qed": {"source": 0.52, "target": 0.72, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.39, "change": 0.39}, "bbbp": {"source": 0.43, "target": 0.8, "change": 0.37},... | bbbp+plogp+qed | CN(C(=O)CNc1ccc([N+](=O)[O-])cc1)C(CN1CCC(O)C1)c1ccccc1 | CN(C(=O)CNc1ccc(Cl)c(Cl)c1)C(CN1CCC(O)C1)c1ccccc1 | {
"plogp": {
"source": 0.04,
"target": 1.05,
"change": 1.01
},
"qed": {
"source": 0.52,
"target": 0.72,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0.39,
"change": 0.39
},
"bbbp": {
"source": 0.43,
"target": 0.8,
"change": 0.37
},
"mutagenicity": {... | 5 | train | seen | CN(C(=O)CNc1ccc(Cl)c(Cl)c1)C(CN1CCC(O)C1)c1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:7285a335bcd92a19 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)CC(NC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> COc1ccc(C(=O)NC(CC(C)C)C(=O)O)cc1 </SMILES> | {"source_smiles": "CC(C)CC(NC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O", "properties": {"plogp": {"source": -0.21, "target": 1.02, "change": 1.23}, "qed": {"source": 0.71, "target": 0.82, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.37, "target": 0.58, "change": 0.21}, "mutagenicit... | bbbp+plogp+qed | CC(C)CC(NC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O | COc1ccc(C(=O)NC(CC(C)C)C(=O)O)cc1 | {
"plogp": {
"source": -0.21,
"target": 1.02,
"change": 1.23
},
"qed": {
"source": 0.71,
"target": 0.82,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.37,
"target": 0.58,
"change": 0.21
},
"mutagenicity": {
... | 5 | train | seen | COc1ccc(C(=O)NC(CC(C)C)C(=O)O)cc1 | bbbp+plogp+qed |
mumoinstruct:train:37c6f68b9799795e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1NC </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CCOC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 </SMILES> | {"source_smiles": "CNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1NC", "properties": {"plogp": {"source": -1.34, "target": 0.92, "change": 2.26}, "qed": {"source": 0.73, "target": 0.84, "change": 0.11}, "drd2": {"source": 0.1, "target": 0.0, "change": -0.1}, "bbbp": {"source": 0.22, "target": 0.6, "change": 0.38}, "mutag... | bbbp+plogp+qed | CNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1NC | CCOC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | {
"plogp": {
"source": -1.34,
"target": 0.92,
"change": 2.26
},
"qed": {
"source": 0.73,
"target": 0.84,
"change": 0.11
},
"drd2": {
"source": 0.1,
"target": 0,
"change": -0.1
},
"bbbp": {
"source": 0.22,
"target": 0.6,
"change": 0.38
},
"mutagenicity": ... | 4 | train | seen | CCOC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:7c75364a8119ee84 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(C([NH3+])C(=O)[O-])ccc1Cl </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should onl... | <SMILES> Cc1cc(C([NH3+])C(=O)NC(C)C)ccc1Cl </SMILES> | {"source_smiles": "Cc1cc(C([NH3+])C(=O)[O-])ccc1Cl", "properties": {"plogp": {"source": -2.7, "target": -0.77, "change": 1.93}, "qed": {"source": 0.71, "target": 0.83, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.3, "target": 0.74, "change": 0.44}, "mutagenicity": {"sourc... | bbbp+plogp+qed | Cc1cc(C([NH3+])C(=O)[O-])ccc1Cl | Cc1cc(C([NH3+])C(=O)NC(C)C)ccc1Cl | {
"plogp": {
"source": -2.7,
"target": -0.77,
"change": 1.93
},
"qed": {
"source": 0.71,
"target": 0.83,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.3,
"target": 0.74,
"change": 0.44
},
"mutagenicity": {
... | 5 | train | seen | Cc1cc(C([NH3+])C(=O)NC(C)C)ccc1Cl | bbbp+plogp+qed |
mumoinstruct:train:16c8f9050c1313c0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(CNC(=O)Nc1ccc(NC(=O)C(C)C)cc1)C[NH+]1CCCCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> CC(C)CNC(=O)Nc1ccc(NC(=O)C(C)C)cc1 </SMILES> | {"source_smiles": "CC(CNC(=O)Nc1ccc(NC(=O)C(C)C)cc1)C[NH+]1CCCCC1", "properties": {"plogp": {"source": -0.77, "target": 2.19, "change": 2.96}, "qed": {"source": 0.6, "target": 0.77, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.46, "target": 0.91, "change": 0.45}, "mutagen... | bbbp+plogp+qed | CC(CNC(=O)Nc1ccc(NC(=O)C(C)C)cc1)C[NH+]1CCCCC1 | CC(C)CNC(=O)Nc1ccc(NC(=O)C(C)C)cc1 | {
"plogp": {
"source": -0.77,
"target": 2.19,
"change": 2.96
},
"qed": {
"source": 0.6,
"target": 0.77,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.46,
"target": 0.91,
"change": 0.45
},
"mutagenicity": {
... | 5 | train | seen | CC(C)CNC(=O)Nc1ccc(NC(=O)C(C)C)cc1 | bbbp+plogp+qed |
mumoinstruct:train:4da93f93711c648d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCCNC(=O)c1ccc(NC(=O)NCC[NH+]2CCCCC2C)cc1Cl </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> CCCNC(=O)c1ccc(NC(=O)NC2CCCCC2C)cc1Cl </SMILES> | {"source_smiles": "CCCNC(=O)c1ccc(NC(=O)NCC[NH+]2CCCCC2C)cc1Cl", "properties": {"plogp": {"source": -1.09, "target": 1.81, "change": 2.9}, "qed": {"source": 0.58, "target": 0.74, "change": 0.16}, "drd2": {"source": 0.02, "target": 0.0, "change": -0.02}, "bbbp": {"source": 0.6, "target": 0.96, "change": 0.36}, "mutageni... | bbbp+plogp+qed | CCCNC(=O)c1ccc(NC(=O)NCC[NH+]2CCCCC2C)cc1Cl | CCCNC(=O)c1ccc(NC(=O)NC2CCCCC2C)cc1Cl | {
"plogp": {
"source": -1.09,
"target": 1.81,
"change": 2.9
},
"qed": {
"source": 0.58,
"target": 0.74,
"change": 0.16
},
"drd2": {
"source": 0.02,
"target": 0,
"change": -0.02
},
"bbbp": {
"source": 0.6,
"target": 0.96,
"change": 0.36
},
"mutagenicity":... | 4 | train | seen | CCCNC(=O)c1ccc(NC(=O)NC2CCCCC2C)cc1Cl | bbbp+plogp+qed |
mumoinstruct:train:2380dd9c8a722c62 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=O)Nc1ccc(Cl)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> O=C(Nc1ccc(Cl)cc1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)CC1CC1 </SMILES> | {"source_smiles": "C[NH+](C)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=O)Nc1ccc(Cl)cc1", "properties": {"plogp": {"source": 0.15, "target": 2.24, "change": 2.09}, "qed": {"source": 0.49, "target": 0.62, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.38, "target": 0.9, "change": 0... | bbbp+plogp+qed | C[NH+](C)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=O)Nc1ccc(Cl)cc1 | O=C(Nc1ccc(Cl)cc1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)CC1CC1 | {
"plogp": {
"source": 0.15,
"target": 2.24,
"change": 2.09
},
"qed": {
"source": 0.49,
"target": 0.62,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.38,
"target": 0.9,
"change": 0.52
},
"mutagenicity": {
... | 0 | train | seen | O=C(Nc1ccc(Cl)cc1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)CC1CC1 | bbbp+plogp+qed |
mumoinstruct:train:6ac45c29e26a9173 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNC1C(=O)Nc2cc(N(C)CC(C)O)c(Cl)cc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should... | <SMILES> CNC1C(=O)Nc2cc(N(C)CC(C)(C)C)c(Cl)cc21 </SMILES> | {"source_smiles": "CNC1C(=O)Nc2cc(N(C)CC(C)O)c(Cl)cc21", "properties": {"plogp": {"source": -1.27, "target": 0.22, "change": 1.49}, "qed": {"source": 0.78, "target": 0.9, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.02, "change": 0.01}, "bbbp": {"source": 0.7, "target": 0.96, "change": 0.26}, "mutagenicity": {... | bbbp+plogp+qed | CNC1C(=O)Nc2cc(N(C)CC(C)O)c(Cl)cc21 | CNC1C(=O)Nc2cc(N(C)CC(C)(C)C)c(Cl)cc21 | {
"plogp": {
"source": -1.27,
"target": 0.22,
"change": 1.49
},
"qed": {
"source": 0.78,
"target": 0.9,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0.02,
"change": 0.01
},
"bbbp": {
"source": 0.7,
"target": 0.96,
"change": 0.26
},
"mutagenicity... | 0 | train | seen | CNC1C(=O)Nc2cc(N(C)CC(C)(C)C)c(Cl)cc21 | bbbp+plogp+qed |
mumoinstruct:train:bb4cebc73a798bb4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+]1CCC(n2nccc2N)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contai... | <SMILES> Nc1ccnn1C1CC[NH+](c2ccccc2)CC1 </SMILES> | {"source_smiles": "C[NH+]1CCC(n2nccc2N)CC1", "properties": {"plogp": {"source": -3.8, "target": -1.98, "change": 1.82}, "qed": {"source": 0.6, "target": 0.83, "change": 0.23}, "drd2": {"source": 0.03, "target": 0.01, "change": -0.02}, "bbbp": {"source": 0.5, "target": 0.82, "change": 0.32}, "mutagenicity": {"source": 0... | bbbp+plogp+qed | C[NH+]1CCC(n2nccc2N)CC1 | Nc1ccnn1C1CC[NH+](c2ccccc2)CC1 | {
"plogp": {
"source": -3.8,
"target": -1.98,
"change": 1.82
},
"qed": {
"source": 0.6,
"target": 0.83,
"change": 0.23
},
"drd2": {
"source": 0.03,
"target": 0.01,
"change": -0.02
},
"bbbp": {
"source": 0.5,
"target": 0.82,
"change": 0.32
},
"mutagenicit... | 5 | train | seen | Nc1ccnn1C1CC[NH+](c2ccccc2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:0f1dd8c678f97cd6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1cc(Cl)c(C(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> Cn1cc(Cl)c(C(=O)OCC(=O)Nc2cccc(Cl)c2)n1 </SMILES> | {"source_smiles": "Cn1cc(Cl)c(C(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)n1", "properties": {"plogp": {"source": -0.16, "target": 1.37, "change": 1.53}, "qed": {"source": 0.73, "target": 0.88, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.77, "target": 0.98, "change": 0.21}, "mutag... | bbbp+plogp+qed | Cn1cc(Cl)c(C(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)n1 | Cn1cc(Cl)c(C(=O)OCC(=O)Nc2cccc(Cl)c2)n1 | {
"plogp": {
"source": -0.16,
"target": 1.37,
"change": 1.53
},
"qed": {
"source": 0.73,
"target": 0.88,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.77,
"target": 0.98,
"change": 0.21
},
"mutagenicity": {
... | 2 | train | seen | Cn1cc(Cl)c(C(=O)OCC(=O)Nc2cccc(Cl)c2)n1 | bbbp+plogp+qed |
mumoinstruct:train:6d57d1d0ce3d011b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+](CC(C)C)C1CCC(NC)(C(=O)[O-])C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> CC[NH+](CC(C)C)C1CCC(Nc2ccccc2)(C(=O)[O-])C1 </SMILES> | {"source_smiles": "CC[NH+](CC(C)C)C1CCC(NC)(C(=O)[O-])C1", "properties": {"plogp": {"source": -5.39, "target": -3.1, "change": 2.29}, "qed": {"source": 0.62, "target": 0.78, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.22, "target": 0.59, "change": 0.37}, "mutagenicity": ... | bbbp+plogp+qed | CC[NH+](CC(C)C)C1CCC(NC)(C(=O)[O-])C1 | CC[NH+](CC(C)C)C1CCC(Nc2ccccc2)(C(=O)[O-])C1 | {
"plogp": {
"source": -5.39,
"target": -3.1,
"change": 2.29
},
"qed": {
"source": 0.62,
"target": 0.78,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.22,
"target": 0.59,
"change": 0.37
},
"mutagenicity": {
... | 4 | train | seen | CC[NH+](CC(C)C)C1CCC(Nc2ccccc2)(C(=O)[O-])C1 | bbbp+plogp+qed |
mumoinstruct:train:915064a30a0b985d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> O=C(Cc1cc2ccccc2cn1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -19.5, "change": 2.1}, "qed": {"source": 0.34, "target": 0.49, "change": 0.15}, "drd2": {"source": 0.06, "target": 0.62, "change": 0.56}, "bbbp": {"source": 0.52, "target": 0.83, "chang... | bbbp+plogp+qed | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | O=C(Cc1cc2ccccc2cn1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -21.6,
"target": -19.5,
"change": 2.1
},
"qed": {
"source": 0.34,
"target": 0.49,
"change": 0.15
},
"drd2": {
"source": 0.06,
"target": 0.62,
"change": 0.56
},
"bbbp": {
"source": 0.52,
"target": 0.83,
"change": 0.31
},
"mutagenici... | 2 | train | seen | O=C(Cc1cc2ccccc2cn1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | bbbp+plogp+qed |
mumoinstruct:train:ad1c2b487a14142b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH2+]CCC(C)N1CC2CCCC[NH+]2CC1C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> COCCC(C)N1CC2CCCC[NH+]2CC1C </SMILES> | {"source_smiles": "C[NH2+]CCC(C)N1CC2CCCC[NH+]2CC1C", "properties": {"plogp": {"source": -5.96, "target": -3.76, "change": 2.2}, "qed": {"source": 0.65, "target": 0.77, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.61, "target": 0.84, "change": 0.23}, "mutagenicity": {"s... | bbbp+plogp+qed | C[NH2+]CCC(C)N1CC2CCCC[NH+]2CC1C | COCCC(C)N1CC2CCCC[NH+]2CC1C | {
"plogp": {
"source": -5.96,
"target": -3.76,
"change": 2.2
},
"qed": {
"source": 0.65,
"target": 0.77,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.61,
"target": 0.84,
"change": 0.23
},
"mutagenicity"... | 4 | train | seen | COCCC(C)N1CC2CCCC[NH+]2CC1C | bbbp+plogp+qed |
mumoinstruct:train:4ac4b39a96244120 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and incre... | <SMILES> NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "CC(=O)NCC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -21.95, "target": -20.83, "change": 1.12}, "qed": {"source": 0.35, "target": 0.75, "change": 0.4}, "drd2": {"source": 0.02, "target": 0.87, "change": 0.85}, "bbbp": {"source": 0.56, "target": 0.95, "c... | bbbp+plogp+qed | CC(=O)NCC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -21.95,
"target": -20.83,
"change": 1.12
},
"qed": {
"source": 0.35,
"target": 0.75,
"change": 0.4
},
"drd2": {
"source": 0.02,
"target": 0.87,
"change": 0.85
},
"bbbp": {
"source": 0.56,
"target": 0.95,
"change": 0.39
},
"mutageni... | 5 | train | seen | NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | bbbp+plogp+qed |
mumoinstruct:train:6f5390d6c81f8e6e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(CC(=N)NO)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(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(CC(=N)NO)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -1.52, "target": 0.58, "change": 2.1}, "qed": {"source": 0.3, "target": 0.66, "change": 0.36}, "drd2": {"source": 0.07, "target": 0.51, "change": 0.44}, "bbbp": {"source": 0.5, "target": 0.71, "change": 0.21}, "... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCN(CC(=N)NO)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.52,
"target": 0.58,
"change": 2.1
},
"qed": {
"source": 0.3,
"target": 0.66,
"change": 0.36
},
"drd2": {
"source": 0.07,
"target": 0.51,
"change": 0.44
},
"bbbp": {
"source": 0.5,
"target": 0.71,
"change": 0.21
},
"mutagenicity"... | 0 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:33dd8b6388c5046a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)C1CCC(NC(=O)N2CCC2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only... | <SMILES> C[NH+](C)C1CCC(NC(=O)N2CCC(Nc3ccccc3)CC2)C1 </SMILES> | {"source_smiles": "C[NH+](C)C1CCC(NC(=O)N2CCC2)C1", "properties": {"plogp": {"source": -3.37, "target": -1.38, "change": 1.99}, "qed": {"source": 0.63, "target": 0.78, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.67, "target": 0.89, "change": 0.22}, "mutagenicity": {"so... | bbbp+plogp+qed | C[NH+](C)C1CCC(NC(=O)N2CCC2)C1 | C[NH+](C)C1CCC(NC(=O)N2CCC(Nc3ccccc3)CC2)C1 | {
"plogp": {
"source": -3.37,
"target": -1.38,
"change": 1.99
},
"qed": {
"source": 0.63,
"target": 0.78,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.67,
"target": 0.89,
"change": 0.22
},
"mutagenicity... | 2 | train | seen | C[NH+](C)C1CCC(NC(=O)N2CCC(Nc3ccccc3)CC2)C1 | bbbp+plogp+qed |
mumoinstruct:train:1711609e9fc93976 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(CN2CCN(C(=O)NCc3cccc(C[NH+](C)C)c3)CC2)on1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> CCCNC(=O)N1CCN(Cc2cc(C)no2)CC1 </SMILES> | {"source_smiles": "Cc1cc(CN2CCN(C(=O)NCc3cccc(C[NH+](C)C)c3)CC2)on1", "properties": {"plogp": {"source": -1.01, "target": 0.38, "change": 1.39}, "qed": {"source": 0.78, "target": 0.89, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.44, "target": 0.99, "change": 0.55}, "mu... | bbbp+plogp+qed | Cc1cc(CN2CCN(C(=O)NCc3cccc(C[NH+](C)C)c3)CC2)on1 | CCCNC(=O)N1CCN(Cc2cc(C)no2)CC1 | {
"plogp": {
"source": -1.01,
"target": 0.38,
"change": 1.39
},
"qed": {
"source": 0.78,
"target": 0.89,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.44,
"target": 0.99,
"change": 0.55
},
"mutagenicity"... | 1 | train | seen | CCCNC(=O)N1CCN(Cc2cc(C)no2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:776048800f690325 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+]1CCCC1CNC(=O)C1CCC(=O)N(c2ccc(C)c(C)c2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> Cc1ccc(N2CC(C(=O)NCC(F)F)CCC2=O)cc1C </SMILES> | {"source_smiles": "CC[NH+]1CCCC1CNC(=O)C1CCC(=O)N(c2ccc(C)c(C)c2)C1", "properties": {"plogp": {"source": -2.09, "target": 0.55, "change": 2.64}, "qed": {"source": 0.83, "target": 0.93, "change": 0.1}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.73, "target": 1.0, "change": 0.27}, "mutage... | bbbp+plogp+qed | CC[NH+]1CCCC1CNC(=O)C1CCC(=O)N(c2ccc(C)c(C)c2)C1 | Cc1ccc(N2CC(C(=O)NCC(F)F)CCC2=O)cc1C | {
"plogp": {
"source": -2.09,
"target": 0.55,
"change": 2.64
},
"qed": {
"source": 0.83,
"target": 0.93,
"change": 0.1
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.73,
"target": 1,
"change": 0.27
},
"mutagenicity": {
"s... | 4 | train | seen | Cc1ccc(N2CC(C(=O)NCC(F)F)CCC2=O)cc1C | bbbp+plogp+qed |
mumoinstruct:train:87506630d4f7e5c3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(C(=O)Nc2ccc(NC(=O)CO)cc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> COc1ccc(NC(=O)c2ccc(OC)cc2)cc1 </SMILES> | {"source_smiles": "COc1ccc(C(=O)Nc2ccc(NC(=O)CO)cc2)cc1", "properties": {"plogp": {"source": 1.54, "target": 2.66, "change": 1.12}, "qed": {"source": 0.79, "target": 0.92, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.44, "target": 0.78, "change": 0.34}, "mutagenicity": {"... | bbbp+plogp+qed | COc1ccc(C(=O)Nc2ccc(NC(=O)CO)cc2)cc1 | COc1ccc(NC(=O)c2ccc(OC)cc2)cc1 | {
"plogp": {
"source": 1.54,
"target": 2.66,
"change": 1.12
},
"qed": {
"source": 0.79,
"target": 0.92,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.44,
"target": 0.78,
"change": 0.34
},
"mutagenicity": {
... | 5 | train | seen | COc1ccc(NC(=O)c2ccc(OC)cc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:031cef9c0e9bbbc4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)CCN(CC[NH+](C)C)C(=O)NC1CCC(O)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> Cc1ccc(CN(CC[NH+](C)C)C(=O)NC2CCC(O)CC2)s1 </SMILES> | {"source_smiles": "C[NH+](C)CCN(CC[NH+](C)C)C(=O)NC1CCC(O)CC1", "properties": {"plogp": {"source": -4.82, "target": -1.21, "change": 3.61}, "qed": {"source": 0.42, "target": 0.72, "change": 0.3}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.15, "target": 0.45, "change": 0.3}, "mutagenic... | bbbp+plogp+qed | C[NH+](C)CCN(CC[NH+](C)C)C(=O)NC1CCC(O)CC1 | Cc1ccc(CN(CC[NH+](C)C)C(=O)NC2CCC(O)CC2)s1 | {
"plogp": {
"source": -4.82,
"target": -1.21,
"change": 3.61
},
"qed": {
"source": 0.42,
"target": 0.72,
"change": 0.3
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.15,
"target": 0.45,
"change": 0.3
},
"mutagenicity":... | 2 | train | seen | Cc1ccc(CN(CC[NH+](C)C)C(=O)NC2CCC(O)CC2)s1 | bbbp+plogp+qed |
mumoinstruct:train:fe56d5bfc7423701 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)N1CCN(c2ccccn2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> Cc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1Cl </SMILES> | {"source_smiles": "O=C(c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)N1CCN(c2ccccn2)CC1", "properties": {"plogp": {"source": 0.69, "target": 2.03, "change": 1.34}, "qed": {"source": 0.7, "target": 0.85, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.78, "target": 0.99, "change": 0.21}, "... | bbbp+plogp+qed | O=C(c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)N1CCN(c2ccccn2)CC1 | Cc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1Cl | {
"plogp": {
"source": 0.69,
"target": 2.03,
"change": 1.34
},
"qed": {
"source": 0.7,
"target": 0.85,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.78,
"target": 0.99,
"change": 0.21
},
"mutagenicity": {
... | 2 | train | seen | Cc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1Cl | bbbp+plogp+qed |
mumoinstruct:train:9b860b7fbbd93585 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C=CCN(CC(=O)[O-])C(=O)NC1CC[NH+](CCC)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> C=CCN(CC(=O)[O-])C(=O)NC1CCCC1 </SMILES> | {"source_smiles": "C=CCN(CC(=O)[O-])C(=O)NC1CC[NH+](CCC)CC1", "properties": {"plogp": {"source": -4.32, "target": -1.44, "change": 2.88}, "qed": {"source": 0.55, "target": 0.66, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.25, "target": 0.93, "change": 0.68}, "mutagenicit... | bbbp+plogp+qed | C=CCN(CC(=O)[O-])C(=O)NC1CC[NH+](CCC)CC1 | C=CCN(CC(=O)[O-])C(=O)NC1CCCC1 | {
"plogp": {
"source": -4.32,
"target": -1.44,
"change": 2.88
},
"qed": {
"source": 0.55,
"target": 0.66,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.25,
"target": 0.93,
"change": 0.68
},
"mutagenicity": {
... | 0 | train | seen | C=CCN(CC(=O)[O-])C(=O)NC1CCCC1 | bbbp+plogp+qed |
mumoinstruct:train:7b57e30378486b08 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(C(=O)NCc2cccnc2)cc1S(=O)(=O)N1CCOCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> COc1ccc(C(=O)NCc2cccnc2)cc1OC </SMILES> | {"source_smiles": "COc1ccc(C(=O)NCc2cccnc2)cc1S(=O)(=O)N1CCOCC1", "properties": {"plogp": {"source": 0.39, "target": 1.6, "change": 1.21}, "qed": {"source": 0.79, "target": 0.9, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.4, "target": 0.84, "change": 0.44}, "mutagenicity... | bbbp+plogp+qed | COc1ccc(C(=O)NCc2cccnc2)cc1S(=O)(=O)N1CCOCC1 | COc1ccc(C(=O)NCc2cccnc2)cc1OC | {
"plogp": {
"source": 0.39,
"target": 1.6,
"change": 1.21
},
"qed": {
"source": 0.79,
"target": 0.9,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.4,
"target": 0.84,
"change": 0.44
},
"mutagenicity": {
"s... | 5 | train | seen | COc1ccc(C(=O)NCc2cccnc2)cc1OC | bbbp+plogp+qed |
mumoinstruct:train:87f591a6dc1a21d5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)N1CC(O)CC1C(=O)O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)N1CCCC(O)C1 </SMILES> | {"source_smiles": "CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)N1CC(O)CC1C(=O)O", "properties": {"plogp": {"source": -0.73, "target": 0.3, "change": 1.03}, "qed": {"source": 0.71, "target": 0.87, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.37, "target": 0.92, "change": 0.55}, "mutag... | bbbp+plogp+qed | CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)N1CC(O)CC1C(=O)O | CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)N1CCCC(O)C1 | {
"plogp": {
"source": -0.73,
"target": 0.3,
"change": 1.03
},
"qed": {
"source": 0.71,
"target": 0.87,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.37,
"target": 0.92,
"change": 0.55
},
"mutagenicity": {
... | 0 | train | seen | CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)N1CCCC(O)C1 | bbbp+plogp+qed |
mumoinstruct:train:89394dec2c91ae7d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc2nsnc2c1NC(=O)CN1CC[NH+](CCOC(C)C)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> Cc1ccc2nsnc2c1NC(=O)CN1CCOCC1 </SMILES> | {"source_smiles": "Cc1ccc2nsnc2c1NC(=O)CN1CC[NH+](CCOC(C)C)CC1", "properties": {"plogp": {"source": -1.87, "target": 0.23, "change": 2.1}, "qed": {"source": 0.74, "target": 0.92, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.68, "target": 0.97, "change": 0.29}, "mutagenici... | bbbp+plogp+qed | Cc1ccc2nsnc2c1NC(=O)CN1CC[NH+](CCOC(C)C)CC1 | Cc1ccc2nsnc2c1NC(=O)CN1CCOCC1 | {
"plogp": {
"source": -1.87,
"target": 0.23,
"change": 2.1
},
"qed": {
"source": 0.74,
"target": 0.92,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.68,
"target": 0.97,
"change": 0.29
},
"mutagenicity": {
... | 5 | train | seen | Cc1ccc2nsnc2c1NC(=O)CN1CCOCC1 | bbbp+plogp+qed |
mumoinstruct:train:9661524bc4157bc0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(c2cc(-c3cn[nH]c3)nc(N)n2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should... | <SMILES> Cc1ccc(-c2cc(N3CCN(C)CC3)nc(N)n2)cc1 </SMILES> | {"source_smiles": "CN1CCN(c2cc(-c3cn[nH]c3)nc(N)n2)CC1", "properties": {"plogp": {"source": -0.78, "target": 0.95, "change": 1.73}, "qed": {"source": 0.8, "target": 0.91, "change": 0.11}, "drd2": {"source": 0.3, "target": 0.01, "change": -0.29}, "bbbp": {"source": 0.74, "target": 0.97, "change": 0.23}, "mutagenicity": ... | bbbp+plogp+qed | CN1CCN(c2cc(-c3cn[nH]c3)nc(N)n2)CC1 | Cc1ccc(-c2cc(N3CCN(C)CC3)nc(N)n2)cc1 | {
"plogp": {
"source": -0.78,
"target": 0.95,
"change": 1.73
},
"qed": {
"source": 0.8,
"target": 0.91,
"change": 0.11
},
"drd2": {
"source": 0.3,
"target": 0.01,
"change": -0.29
},
"bbbp": {
"source": 0.74,
"target": 0.97,
"change": 0.23
},
"mutagenicit... | 0 | train | seen | Cc1ccc(-c2cc(N3CCN(C)CC3)nc(N)n2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:ae8880ac272d4b15 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc(NC(=O)CC2SC(=O)NC2=O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> Cc1ccc(NC(=O)CC2SC(=O)NC2=O)cc1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc(NC(=O)CC2SC(=O)NC2=O)cc1", "properties": {"plogp": {"source": -1.05, "target": 0.32, "change": 1.37}, "qed": {"source": 0.71, "target": 0.87, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.69, "target": 0.97, "change": 0.28}, "mutagenicity... | bbbp+plogp+qed | NS(=O)(=O)c1ccc(NC(=O)CC2SC(=O)NC2=O)cc1 | Cc1ccc(NC(=O)CC2SC(=O)NC2=O)cc1 | {
"plogp": {
"source": -1.05,
"target": 0.32,
"change": 1.37
},
"qed": {
"source": 0.71,
"target": 0.87,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.69,
"target": 0.97,
"change": 0.28
},
"mutagenicity": {
... | 2 | train | seen | Cc1ccc(NC(=O)CC2SC(=O)NC2=O)cc1 | bbbp+plogp+qed |
mumoinstruct:train:28a567a7c8875601 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CC(=O)N4)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> COc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CC(=O)N4)CC2)cc1 </SMILES> | {"source_smiles": "COc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CC(=O)N4)CC2)cc1", "properties": {"plogp": {"source": -3.12, "target": 0.75, "change": 3.87}, "qed": {"source": 0.71, "target": 0.86, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.24, "target": 0.62, "change": 0.38... | bbbp+plogp+qed | COc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CC(=O)N4)CC2)cc1 | COc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CC(=O)N4)CC2)cc1 | {
"plogp": {
"source": -3.12,
"target": 0.75,
"change": 3.87
},
"qed": {
"source": 0.71,
"target": 0.86,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.24,
"target": 0.62,
"change": 0.38
},
"mutagenicity": {
... | 4 | train | seen | COc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CC(=O)N4)CC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:66096e8fdf741dea | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1nc(Nc2nncs2)cc(C2CCCN2C(=O)C[NH+](C)C)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> Cc1nc(Nc2nncs2)cc(C2CCCN2C)n1 </SMILES> | {"source_smiles": "Cc1nc(Nc2nncs2)cc(C2CCCN2C(=O)C[NH+](C)C)n1", "properties": {"plogp": {"source": -2.63, "target": -0.38, "change": 2.25}, "qed": {"source": 0.8, "target": 0.93, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.02, "change": 0.01}, "bbbp": {"source": 0.43, "target": 0.94, "change": 0.51}, "mutage... | bbbp+plogp+qed | Cc1nc(Nc2nncs2)cc(C2CCCN2C(=O)C[NH+](C)C)n1 | Cc1nc(Nc2nncs2)cc(C2CCCN2C)n1 | {
"plogp": {
"source": -2.63,
"target": -0.38,
"change": 2.25
},
"qed": {
"source": 0.8,
"target": 0.93,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0.02,
"change": 0.01
},
"bbbp": {
"source": 0.43,
"target": 0.94,
"change": 0.51
},
"mutagenici... | 2 | train | seen | Cc1nc(Nc2nncs2)cc(C2CCCN2C)n1 | bbbp+plogp+qed |
mumoinstruct:train:8f05f9c3368760f2 | 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> O=C(Nc1nccs1)c1ncccc1NC(=O)C1CC1 </SMILES> | {"source_smiles": "O=C(O)C(=O)Nc1cccnc1C(=O)Nc1nccs1", "properties": {"plogp": {"source": -0.07, "target": 1.03, "change": 1.1}, "qed": {"source": 0.72, "target": 0.9, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.47, "target": 0.87, "change": 0.4}, "mutagenicity": {"sourc... | bbbp+plogp+qed | O=C(O)C(=O)Nc1cccnc1C(=O)Nc1nccs1 | O=C(Nc1nccs1)c1ncccc1NC(=O)C1CC1 | {
"plogp": {
"source": -0.07,
"target": 1.03,
"change": 1.1
},
"qed": {
"source": 0.72,
"target": 0.9,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.47,
"target": 0.87,
"change": 0.4
},
"mutagenicity": {
"... | 2 | train | seen | O=C(Nc1nccs1)c1ncccc1NC(=O)C1CC1 | bbbp+plogp+qed |
mumoinstruct:train:f11bf4ed6b376b4b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(Cl)cc1N1CC(C(=O)NCC(c2ccccc2)[NH+](C)C)CC1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> COc1ccc(Cl)cc1N1CC(C(=O)NCc2cccs2)CC1=O </SMILES> | {"source_smiles": "COc1ccc(Cl)cc1N1CC(C(=O)NCC(c2ccccc2)[NH+](C)C)CC1=O", "properties": {"plogp": {"source": -0.98, "target": 1.21, "change": 2.19}, "qed": {"source": 0.72, "target": 0.89, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.5, "target": 0.95, "change": 0.45}, "m... | bbbp+plogp+qed | COc1ccc(Cl)cc1N1CC(C(=O)NCC(c2ccccc2)[NH+](C)C)CC1=O | COc1ccc(Cl)cc1N1CC(C(=O)NCc2cccs2)CC1=O | {
"plogp": {
"source": -0.98,
"target": 1.21,
"change": 2.19
},
"qed": {
"source": 0.72,
"target": 0.89,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.5,
"target": 0.95,
"change": 0.45
},
"mutagenicity": {
... | 0 | train | seen | COc1ccc(Cl)cc1N1CC(C(=O)NCc2cccs2)CC1=O | bbbp+plogp+qed |
mumoinstruct:train:7093b0307b11a649 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OCc1cc(-c2ccc(O)cc2)no1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contai... | <SMILES> OCc1cc(-c2ccc(Cl)c(Cl)c2)no1 </SMILES> | {"source_smiles": "OCc1cc(-c2ccc(O)cc2)no1", "properties": {"plogp": {"source": 0.68, "target": 1.74, "change": 1.06}, "qed": {"source": 0.76, "target": 0.88, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.2, "target": 0.89, "change": 0.69}, "mutagenicity": {"source": 0.5, ... | bbbp+plogp+qed | OCc1cc(-c2ccc(O)cc2)no1 | OCc1cc(-c2ccc(Cl)c(Cl)c2)no1 | {
"plogp": {
"source": 0.68,
"target": 1.74,
"change": 1.06
},
"qed": {
"source": 0.76,
"target": 0.88,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.2,
"target": 0.89,
"change": 0.69
},
"mutagenicity": {
... | 0 | train | seen | OCc1cc(-c2ccc(Cl)c(Cl)c2)no1 | bbbp+plogp+qed |
mumoinstruct:train:6e338367df647421 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cccc(Oc2ccc(NC(=O)C(C)(N)CO)cc2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> CCC(=O)Nc1ccc(Oc2cccc(OC)c2)cc1 </SMILES> | {"source_smiles": "COc1cccc(Oc2ccc(NC(=O)C(C)(N)CO)cc2)c1", "properties": {"plogp": {"source": 0.68, "target": 2.92, "change": 2.24}, "qed": {"source": 0.76, "target": 0.9, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.67, "target": 0.9, "change": 0.23}, "mutagenicity": {"... | bbbp+plogp+qed | COc1cccc(Oc2ccc(NC(=O)C(C)(N)CO)cc2)c1 | CCC(=O)Nc1ccc(Oc2cccc(OC)c2)cc1 | {
"plogp": {
"source": 0.68,
"target": 2.92,
"change": 2.24
},
"qed": {
"source": 0.76,
"target": 0.9,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.67,
"target": 0.9,
"change": 0.23
},
"mutagenicity": {
"... | 2 | train | seen | CCC(=O)Nc1ccc(Oc2cccc(OC)c2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:96a5d4d2929a47a3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1c(CCC(=O)N2CCCC2C(=O)[O-])c(=O)oc2cc3oc4c(c3cc12)CCCC4 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QE... | <SMILES> Cc1c(CCC(=O)NC2CC2)c(=O)oc2cc3oc4c(c3cc12)CCCC4 </SMILES> | {"source_smiles": "Cc1c(CCC(=O)N2CCCC2C(=O)[O-])c(=O)oc2cc3oc4c(c3cc12)CCCC4", "properties": {"plogp": {"source": -0.36, "target": 1.72, "change": 2.08}, "qed": {"source": 0.6, "target": 0.71, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.72, "target": 0.92, "change": 0.2}... | bbbp+plogp+qed | Cc1c(CCC(=O)N2CCCC2C(=O)[O-])c(=O)oc2cc3oc4c(c3cc12)CCCC4 | Cc1c(CCC(=O)NC2CC2)c(=O)oc2cc3oc4c(c3cc12)CCCC4 | {
"plogp": {
"source": -0.36,
"target": 1.72,
"change": 2.08
},
"qed": {
"source": 0.6,
"target": 0.71,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.72,
"target": 0.92,
"change": 0.2
},
"mutagenicity": {
... | 2 | train | seen | Cc1c(CCC(=O)NC2CC2)c(=O)oc2cc3oc4c(c3cc12)CCCC4 | bbbp+plogp+qed |
mumoinstruct:train:94a6b7aebb35053d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCCC1CCC(C[NH3+])C([NH+]2CCCC2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should o... | <SMILES> CCCC1CCC(Cc2ccc([NH3+])cc2)C([NH+]2CCCC2)C1 </SMILES> | {"source_smiles": "CCCC1CCC(C[NH3+])C([NH+]2CCCC2)C1", "properties": {"plogp": {"source": -4.32, "target": -2.38, "change": 1.94}, "qed": {"source": 0.7, "target": 0.84, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.08, "change": 0.07}, "bbbp": {"source": 0.57, "target": 0.82, "change": 0.25}, "mutagenicity": {... | bbbp+plogp+qed | CCCC1CCC(C[NH3+])C([NH+]2CCCC2)C1 | CCCC1CCC(Cc2ccc([NH3+])cc2)C([NH+]2CCCC2)C1 | {
"plogp": {
"source": -4.32,
"target": -2.38,
"change": 1.94
},
"qed": {
"source": 0.7,
"target": 0.84,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0.08,
"change": 0.07
},
"bbbp": {
"source": 0.57,
"target": 0.82,
"change": 0.25
},
"mutagenici... | 2 | train | seen | CCCC1CCC(Cc2ccc([NH3+])cc2)C([NH+]2CCCC2)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> O=C(Nc1nccs1)c1ncccc1NC(=O)C1CCC1 </SMILES> | {"source_smiles": "O=C(O)C(=O)Nc1cccnc1C(=O)Nc1nccs1", "properties": {"plogp": {"source": -0.07, "target": 1.29, "change": 1.36}, "qed": {"source": 0.72, "target": 0.91, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.47, "target": 0.88, "change": 0.41}, "mutagenicity": {"so... | bbbp+plogp+qed | O=C(O)C(=O)Nc1cccnc1C(=O)Nc1nccs1 | O=C(Nc1nccs1)c1ncccc1NC(=O)C1CCC1 | {
"plogp": {
"source": -0.07,
"target": 1.29,
"change": 1.36
},
"qed": {
"source": 0.72,
"target": 0.91,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.47,
"target": 0.88,
"change": 0.41
},
"mutagenicity": {
... | 4 | train | seen | O=C(Nc1nccs1)c1ncccc1NC(=O)C1CCC1 | bbbp+plogp+qed |
mumoinstruct:train:805792a7e358f2ed | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1c(N2CCC(O)C2)nc2cc(C(=O)NCC3CC[NH2+]CC3)ccc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> CN(C)C(=O)c1ccc2c(c1)nc(N1CCC(O)C1)n2C </SMILES> | {"source_smiles": "Cn1c(N2CCC(O)C2)nc2cc(C(=O)NCC3CC[NH2+]CC3)ccc21", "properties": {"plogp": {"source": -2.47, "target": -0.63, "change": 1.84}, "qed": {"source": 0.71, "target": 0.89, "change": 0.18}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.32, "target": 0.88, "change": 0.56}, "... | bbbp+plogp+qed | Cn1c(N2CCC(O)C2)nc2cc(C(=O)NCC3CC[NH2+]CC3)ccc21 | CN(C)C(=O)c1ccc2c(c1)nc(N1CCC(O)C1)n2C | {
"plogp": {
"source": -2.47,
"target": -0.63,
"change": 1.84
},
"qed": {
"source": 0.71,
"target": 0.89,
"change": 0.18
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.32,
"target": 0.88,
"change": 0.56
},
"mutagenicit... | 0 | train | seen | CN(C)C(=O)c1ccc2c(c1)nc(N1CCC(O)C1)n2C | bbbp+plogp+qed |
mumoinstruct:train:0ba8b55d11ccfa1c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(S(=O)(=O)NC(=O)Nc2cccc(S(N)(=O)=O)c2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> Cc1ccc(S(=O)(=O)NC(=O)Nc2cccc(C)c2)cc1 </SMILES> | {"source_smiles": "Cc1ccc(S(=O)(=O)NC(=O)Nc2cccc(S(N)(=O)=O)c2)cc1", "properties": {"plogp": {"source": 0.61, "target": 2.03, "change": 1.42}, "qed": {"source": 0.74, "target": 0.92, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.42, "target": 0.7, "change": 0.28}, "mutagen... | bbbp+plogp+qed | Cc1ccc(S(=O)(=O)NC(=O)Nc2cccc(S(N)(=O)=O)c2)cc1 | Cc1ccc(S(=O)(=O)NC(=O)Nc2cccc(C)c2)cc1 | {
"plogp": {
"source": 0.61,
"target": 2.03,
"change": 1.42
},
"qed": {
"source": 0.74,
"target": 0.92,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.42,
"target": 0.7,
"change": 0.28
},
"mutagenicity": {
... | 0 | train | seen | Cc1ccc(S(=O)(=O)NC(=O)Nc2cccc(C)c2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:5303697d8f9270ed | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)Oc1ccc(NC(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> O=C(Nc1ccc(Cl)cc1)N1CCN(c2ccccc2)CC1 </SMILES> | {"source_smiles": "NS(=O)(=O)Oc1ccc(NC(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1", "properties": {"plogp": {"source": 1.25, "target": 2.78, "change": 1.53}, "qed": {"source": 0.8, "target": 0.92, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.78, "target": 0.99, "change": 0.21}, "mutag... | bbbp+plogp+qed | NS(=O)(=O)Oc1ccc(NC(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1 | O=C(Nc1ccc(Cl)cc1)N1CCN(c2ccccc2)CC1 | {
"plogp": {
"source": 1.25,
"target": 2.78,
"change": 1.53
},
"qed": {
"source": 0.8,
"target": 0.92,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.78,
"target": 0.99,
"change": 0.21
},
"mutagenicity": {
... | 5 | train | seen | O=C(Nc1ccc(Cl)cc1)N1CCN(c2ccccc2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:c629b35f9aebc4c6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2c(c(OC)c1O)C(=O)C(O)C(c1ccc(O)cc1)O2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> COc1cc2c(c(OC)c1O)C(=O)CC(c1ccc(O)cc1)O2 </SMILES> | {"source_smiles": "COc1cc2c(c(OC)c1O)C(=O)C(O)C(c1ccc(O)cc1)O2", "properties": {"plogp": {"source": -0.55, "target": 0.62, "change": 1.17}, "qed": {"source": 0.79, "target": 0.91, "change": 0.12}, "drd2": {"source": 0.02, "target": 0.03, "change": 0.01}, "bbbp": {"source": 0.12, "target": 0.41, "change": 0.29}, "mutage... | bbbp+plogp+qed | COc1cc2c(c(OC)c1O)C(=O)C(O)C(c1ccc(O)cc1)O2 | COc1cc2c(c(OC)c1O)C(=O)CC(c1ccc(O)cc1)O2 | {
"plogp": {
"source": -0.55,
"target": 0.62,
"change": 1.17
},
"qed": {
"source": 0.79,
"target": 0.91,
"change": 0.12
},
"drd2": {
"source": 0.02,
"target": 0.03,
"change": 0.01
},
"bbbp": {
"source": 0.12,
"target": 0.41,
"change": 0.29
},
"mutagenici... | 1 | train | seen | COc1cc2c(c(OC)c1O)C(=O)CC(c1ccc(O)cc1)O2 | bbbp+plogp+qed |
mumoinstruct:train:c0acad387331f9ff | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C[NH+]1CCCCC1)NC(=O)NCC(C)Nc1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> CC(C)NC(=O)NCC(C)Nc1ccccc1 </SMILES> | {"source_smiles": "CC(C[NH+]1CCCCC1)NC(=O)NCC(C)Nc1ccccc1", "properties": {"plogp": {"source": -1.95, "target": 0.81, "change": 2.76}, "qed": {"source": 0.61, "target": 0.73, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.62, "target": 0.97, "change": 0.35}, "mutagenicit... | bbbp+plogp+qed | CC(C[NH+]1CCCCC1)NC(=O)NCC(C)Nc1ccccc1 | CC(C)NC(=O)NCC(C)Nc1ccccc1 | {
"plogp": {
"source": -1.95,
"target": 0.81,
"change": 2.76
},
"qed": {
"source": 0.61,
"target": 0.73,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.62,
"target": 0.97,
"change": 0.35
},
"mutagenicity... | 0 | train | seen | CC(C)NC(=O)NCC(C)Nc1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:57ffaaac7772a08d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc(C2=NN=C(NCc3ccc4c(c3)OCO4)SC2)c(O)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> Clc1ccc(C2=NN=C(NCc3ccc4c(c3)OCO4)SC2)cc1 </SMILES> | {"source_smiles": "Oc1ccc(C2=NN=C(NCc3ccc4c(c3)OCO4)SC2)c(O)c1", "properties": {"plogp": {"source": 0.5, "target": 1.7, "change": 1.2}, "qed": {"source": 0.78, "target": 0.91, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.58, "target": 0.91, "change": 0.33}, "mutagenicity"... | bbbp+plogp+qed | Oc1ccc(C2=NN=C(NCc3ccc4c(c3)OCO4)SC2)c(O)c1 | Clc1ccc(C2=NN=C(NCc3ccc4c(c3)OCO4)SC2)cc1 | {
"plogp": {
"source": 0.5,
"target": 1.7,
"change": 1.2
},
"qed": {
"source": 0.78,
"target": 0.91,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.58,
"target": 0.91,
"change": 0.33
},
"mutagenicity": {
"s... | 2 | train | seen | Clc1ccc(C2=NN=C(NCc3ccc4c(c3)OCO4)SC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:7f3534a9ec154232 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)C1CCC(NC(=O)NNC(=O)c2ccccc2Cl)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> O=C(NNC(=O)c1ccccc1Cl)NC1CCCCC1 </SMILES> | {"source_smiles": "C[NH+](C)C1CCC(NC(=O)NNC(=O)c2ccccc2Cl)C1", "properties": {"plogp": {"source": -2.19, "target": 1.69, "change": 3.88}, "qed": {"source": 0.61, "target": 0.73, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.66, "target": 0.97, "change": 0.31}, "mutagenicit... | bbbp+plogp+qed | C[NH+](C)C1CCC(NC(=O)NNC(=O)c2ccccc2Cl)C1 | O=C(NNC(=O)c1ccccc1Cl)NC1CCCCC1 | {
"plogp": {
"source": -2.19,
"target": 1.69,
"change": 3.88
},
"qed": {
"source": 0.61,
"target": 0.73,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.66,
"target": 0.97,
"change": 0.31
},
"mutagenicity": {
... | 0 | train | seen | O=C(NNC(=O)c1ccccc1Cl)NC1CCCCC1 | bbbp+plogp+qed |
mumoinstruct:train:6123785a28bf7c1b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(CCCO)NC(=O)C1CC[NH2+]C1C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only co... | <SMILES> CC(C)CCCC(C)NC(=O)C1CC[NH2+]C1C </SMILES> | {"source_smiles": "CC(CCCO)NC(=O)C1CC[NH2+]C1C", "properties": {"plogp": {"source": -3.92, "target": -2.22, "change": 1.7}, "qed": {"source": 0.56, "target": 0.72, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.22, "target": 0.79, "change": 0.57}, "mutagenicity": {"source":... | bbbp+plogp+qed | CC(CCCO)NC(=O)C1CC[NH2+]C1C | CC(C)CCCC(C)NC(=O)C1CC[NH2+]C1C | {
"plogp": {
"source": -3.92,
"target": -2.22,
"change": 1.7
},
"qed": {
"source": 0.56,
"target": 0.72,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.22,
"target": 0.79,
"change": 0.57
},
"mutagenicity": {
... | 5 | train | seen | CC(C)CCCC(C)NC(=O)C1CC[NH2+]C1C | bbbp+plogp+qed |
mumoinstruct:train:5c7e9bfd6fbfba78 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NCCNC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> OC(CNCCOc1ccc(Cl)cc1)COc1ccccc1 </SMILES> | {"source_smiles": "NCCNC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1", "properties": {"plogp": {"source": -0.52, "target": 1.39, "change": 1.91}, "qed": {"source": 0.34, "target": 0.7, "change": 0.36}, "drd2": {"source": 0.37, "target": 0.85, "change": 0.48}, "bbbp": {"source": 0.31, "target": 0.54, "change": 0.23}, "mutagenici... | bbbp+plogp+qed | NCCNC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1 | OC(CNCCOc1ccc(Cl)cc1)COc1ccccc1 | {
"plogp": {
"source": -0.52,
"target": 1.39,
"change": 1.91
},
"qed": {
"source": 0.34,
"target": 0.7,
"change": 0.36
},
"drd2": {
"source": 0.37,
"target": 0.85,
"change": 0.48
},
"bbbp": {
"source": 0.31,
"target": 0.54,
"change": 0.23
},
"mutagenicit... | 5 | train | seen | OC(CNCCOc1ccc(Cl)cc1)COc1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:c65dc23a54c61679 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)N1CCN(Cc2ccc3[nH]c(-c4n[nH]c5cc(-c6nnn[nH]6)ccc45)cc3c2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and inc... | <SMILES> CC(=O)N1CCN(Cc2ccc3[nH]c(-c4n[nH]c5cc(Cl)ccc45)cc3c2)CC1 </SMILES> | {"source_smiles": "CC(=O)N1CCN(Cc2ccc3[nH]c(-c4n[nH]c5cc(-c6nnn[nH]6)ccc45)cc3c2)CC1", "properties": {"plogp": {"source": 0.4, "target": 1.92, "change": 1.52}, "qed": {"source": 0.39, "target": 0.54, "change": 0.15}, "drd2": {"source": 0.11, "target": 0.63, "change": 0.52}, "bbbp": {"source": 0.44, "target": 0.77, "cha... | bbbp+plogp+qed | CC(=O)N1CCN(Cc2ccc3[nH]c(-c4n[nH]c5cc(-c6nnn[nH]6)ccc45)cc3c2)CC1 | CC(=O)N1CCN(Cc2ccc3[nH]c(-c4n[nH]c5cc(Cl)ccc45)cc3c2)CC1 | {
"plogp": {
"source": 0.4,
"target": 1.92,
"change": 1.52
},
"qed": {
"source": 0.39,
"target": 0.54,
"change": 0.15
},
"drd2": {
"source": 0.11,
"target": 0.63,
"change": 0.52
},
"bbbp": {
"source": 0.44,
"target": 0.77,
"change": 0.33
},
"mutagenicity... | 1 | train | seen | CC(=O)N1CCN(Cc2ccc3[nH]c(-c4n[nH]c5cc(Cl)ccc45)cc3c2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:262c8d3dcf856722 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1C=CC(CO)C1)NC(Cn1cncn1)c1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> O=C(NC1CC=CCC1)NC(Cn1cncn1)c1ccccc1 </SMILES> | {"source_smiles": "O=C(NC1C=CC(CO)C1)NC(Cn1cncn1)c1ccccc1", "properties": {"plogp": {"source": -1.46, "target": -0.08, "change": 1.38}, "qed": {"source": 0.7, "target": 0.83, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.7, "target": 0.9, "change": 0.2}, "mutagenicity": ... | bbbp+plogp+qed | O=C(NC1C=CC(CO)C1)NC(Cn1cncn1)c1ccccc1 | O=C(NC1CC=CCC1)NC(Cn1cncn1)c1ccccc1 | {
"plogp": {
"source": -1.46,
"target": -0.08,
"change": 1.38
},
"qed": {
"source": 0.7,
"target": 0.83,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.7,
"target": 0.9,
"change": 0.2
},
"mutagenicity": {... | 4 | train | seen | O=C(NC1CC=CCC1)NC(Cn1cncn1)c1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:b0d57f456fb41af6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCNC1(C(N)=O)CCC([NH+]2CCC([NH+](CC)CC)C2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> CCNC1(C(N)=O)CCC([NH+]2CCC(C)(C)C2)C1 </SMILES> | {"source_smiles": "CCNC1(C(N)=O)CCC([NH+]2CCC([NH+](CC)CC)C2)C1", "properties": {"plogp": {"source": -6.6, "target": -4.44, "change": 2.16}, "qed": {"source": 0.44, "target": 0.64, "change": 0.2}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.32, "target": 0.64, "change": 0.32}, "mutage... | bbbp+plogp+qed | CCNC1(C(N)=O)CCC([NH+]2CCC([NH+](CC)CC)C2)C1 | CCNC1(C(N)=O)CCC([NH+]2CCC(C)(C)C2)C1 | {
"plogp": {
"source": -6.6,
"target": -4.44,
"change": 2.16
},
"qed": {
"source": 0.44,
"target": 0.64,
"change": 0.2
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.32,
"target": 0.64,
"change": 0.32
},
"mutagenicity"... | 2 | train | seen | CCNC1(C(N)=O)CCC([NH+]2CCC(C)(C)C2)C1 | bbbp+plogp+qed |
mumoinstruct:train:6cb81acd6ed5dbec | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC(CO)NC(=O)C(=O)Nc1cccc(C#N)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> CCC(NC(=O)C(=O)Nc1cccc(C#N)c1)c1ccccc1Cl </SMILES> | {"source_smiles": "CCC(CO)NC(=O)C(=O)Nc1cccc(C#N)c1", "properties": {"plogp": {"source": -0.73, "target": 1.44, "change": 2.17}, "qed": {"source": 0.68, "target": 0.84, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.62, "target": 0.85, "change": 0.23}, "mutagenicity": {"sou... | bbbp+plogp+qed | CCC(CO)NC(=O)C(=O)Nc1cccc(C#N)c1 | CCC(NC(=O)C(=O)Nc1cccc(C#N)c1)c1ccccc1Cl | {
"plogp": {
"source": -0.73,
"target": 1.44,
"change": 2.17
},
"qed": {
"source": 0.68,
"target": 0.84,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.62,
"target": 0.85,
"change": 0.23
},
"mutagenicity": {
... | 2 | train | seen | CCC(NC(=O)C(=O)Nc1cccc(C#N)c1)c1ccccc1Cl | 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> Cc1[nH]c2c(c1Cc1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4", "properties": {"plogp": {"source": -28.81, "target": -18.64, "change": 10.17}, "qed": {"source": 0.26, "target": 0.53, "change": 0.27}, "drd2": {"source": 0.04, "target": 0.8, "change": 0.76}, "bbbp": {"source": 0.... | bbbp+plogp+qed | Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 | Cc1[nH]c2c(c1Cc1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | {
"plogp": {
"source": -28.81,
"target": -18.64,
"change": 10.17
},
"qed": {
"source": 0.26,
"target": 0.53,
"change": 0.27
},
"drd2": {
"source": 0.04,
"target": 0.8,
"change": 0.76
},
"bbbp": {
"source": 0.57,
"target": 0.93,
"change": 0.36
},
"mutagen... | 5 | train | seen | Cc1[nH]c2c(c1Cc1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | bbbp+plogp+qed |
mumoinstruct:train:fa4968fe5af7a8f6 | 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]c5c(ccc6ccccc65)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": -25.29, "change": 3.18}, "qed": {"source": 0.3, "target": 0.4, "change": 0.1}, "drd2": {"source": 0.04, "target": 0.78, "change": 0.74}, "bbbp": {"source": 0.64... | bbbp+plogp+qed | CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1c4[nH]c5c(ccc6ccccc65)c4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -28.47,
"target": -25.29,
"change": 3.18
},
"qed": {
"source": 0.3,
"target": 0.4,
"change": 0.1
},
"drd2": {
"source": 0.04,
"target": 0.78,
"change": 0.74
},
"bbbp": {
"source": 0.64,
"target": 0.93,
"change": 0.29
},
"mutagenici... | 4 | train | seen | Oc1ccc2c3c1OC1c4[nH]c5c(ccc6ccccc65)c4CC4(O)C(C2)N(CC2CC2)CCC314 | bbbp+plogp+qed |
mumoinstruct:train:e9bf3fa279c6a096 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N=C(N)NCCOCCOCCNC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase Q... | <SMILES> O=C(CBr)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "N=C(N)NCCOCCOCCNC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -21.71, "target": -20.51, "change": 1.2}, "qed": {"source": 0.13, "target": 0.59, "change": 0.46}, "drd2": {"source": 0.04, "target": 0.5, "change": 0.46}, "bbbp": {"source": 0.48, "target": 0.91, "change"... | bbbp+plogp+qed | N=C(N)NCCOCCOCCNC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | O=C(CBr)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -21.71,
"target": -20.51,
"change": 1.2
},
"qed": {
"source": 0.13,
"target": 0.59,
"change": 0.46
},
"drd2": {
"source": 0.04,
"target": 0.5,
"change": 0.46
},
"bbbp": {
"source": 0.48,
"target": 0.91,
"change": 0.43
},
"mutagenic... | 1 | train | seen | O=C(CBr)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | bbbp+plogp+qed |
mumoinstruct:train:bd89b1e1f3c110d4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> COc1ccc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1 </SMILES> | {"source_smiles": "Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1", "properties": {"plogp": {"source": 0.68, "target": 1.87, "change": 1.19}, "qed": {"source": 0.74, "target": 0.91, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.39, "target": 0.64, "change": 0.25}, "mutage... | bbbp+plogp+qed | Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1 | COc1ccc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1 | {
"plogp": {
"source": 0.68,
"target": 1.87,
"change": 1.19
},
"qed": {
"source": 0.74,
"target": 0.91,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.39,
"target": 0.64,
"change": 0.25
},
"mutagenicity": {
... | 5 | train | seen | COc1ccc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:79fa0053c4296515 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Nc1ncc(Cc2cccc(CO)c2)c(N)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only co... | <SMILES> CCCOc1cccc(Cc2cnc(N)nc2N)c1 </SMILES> | {"source_smiles": "Nc1ncc(Cc2cccc(CO)c2)c(N)n1", "properties": {"plogp": {"source": -0.02, "target": 0.98, "change": 1.0}, "qed": {"source": 0.72, "target": 0.86, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.68, "target": 0.91, "change": 0.23}, "mutagenicity": {"source"... | bbbp+plogp+qed | Nc1ncc(Cc2cccc(CO)c2)c(N)n1 | CCCOc1cccc(Cc2cnc(N)nc2N)c1 | {
"plogp": {
"source": -0.02,
"target": 0.98,
"change": 1
},
"qed": {
"source": 0.72,
"target": 0.86,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.68,
"target": 0.91,
"change": 0.23
},
"mutagenicity": {... | 5 | train | seen | CCCOc1cccc(Cc2cnc(N)nc2N)c1 | bbbp+plogp+qed |
mumoinstruct:train:6169b01206502dee | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C(=O)NCCC(C)[NH+]1CCCCCC1)C1CCN(C(=O)C2C=c3cc(Cl)ccc3=[NH+]2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and i... | <SMILES> Cc1ccc(CNC(=O)C(C)C2CCN(C(=O)C3C=c4cc(Cl)ccc4=[NH+]3)CC2)cc1 </SMILES> | {"source_smiles": "CC(C(=O)NCCC(C)[NH+]1CCCCCC1)C1CCN(C(=O)C2C=c3cc(Cl)ccc3=[NH+]2)CC1", "properties": {"plogp": {"source": -7.94, "target": -2.08, "change": 5.86}, "qed": {"source": 0.48, "target": 0.72, "change": 0.24}, "drd2": {"source": 0.02, "target": 0.01, "change": -0.01}, "bbbp": {"source": 0.27, "target": 0.8,... | bbbp+plogp+qed | CC(C(=O)NCCC(C)[NH+]1CCCCCC1)C1CCN(C(=O)C2C=c3cc(Cl)ccc3=[NH+]2)CC1 | Cc1ccc(CNC(=O)C(C)C2CCN(C(=O)C3C=c4cc(Cl)ccc4=[NH+]3)CC2)cc1 | {
"plogp": {
"source": -7.94,
"target": -2.08,
"change": 5.86
},
"qed": {
"source": 0.48,
"target": 0.72,
"change": 0.24
},
"drd2": {
"source": 0.02,
"target": 0.01,
"change": -0.01
},
"bbbp": {
"source": 0.27,
"target": 0.8,
"change": 0.53
},
"mutagenic... | 4 | train | seen | Cc1ccc(CNC(=O)C(C)C2CCN(C(=O)C3C=c4cc(Cl)ccc4=[NH+]3)CC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:46ffbafc0f23feff | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(CO)C3)cc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCSCC3)cc21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(CO)C3)cc21", "properties": {"plogp": {"source": -1.16, "target": 0.77, "change": 1.93}, "qed": {"source": 0.75, "target": 0.93, "change": 0.18}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.12, "target": 0.45, "change": 0.33}, "muta... | bbbp+plogp+qed | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(CO)C3)cc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCSCC3)cc21 | {
"plogp": {
"source": -1.16,
"target": 0.77,
"change": 1.93
},
"qed": {
"source": 0.75,
"target": 0.93,
"change": 0.18
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.12,
"target": 0.45,
"change": 0.33
},
"mutagenicity... | 4 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCSCC3)cc21 | bbbp+plogp+qed |
mumoinstruct:train:771abd2062e243ea | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(S(N)(=O)=O)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> COc1cc(Cl)ccc1C(=O)NCC1CN(Cc2ccccc2)CCO1 </SMILES> | {"source_smiles": "COc1ccc(S(N)(=O)=O)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1", "properties": {"plogp": {"source": -0.27, "target": 1.31, "change": 1.58}, "qed": {"source": 0.69, "target": 0.84, "change": 0.15}, "drd2": {"source": 0.02, "target": 0.54, "change": 0.52}, "bbbp": {"source": 0.68, "target": 0.94, "change": 0.26}, "m... | bbbp+plogp+qed | COc1ccc(S(N)(=O)=O)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 | COc1cc(Cl)ccc1C(=O)NCC1CN(Cc2ccccc2)CCO1 | {
"plogp": {
"source": -0.27,
"target": 1.31,
"change": 1.58
},
"qed": {
"source": 0.69,
"target": 0.84,
"change": 0.15
},
"drd2": {
"source": 0.02,
"target": 0.54,
"change": 0.52
},
"bbbp": {
"source": 0.68,
"target": 0.94,
"change": 0.26
},
"mutagenici... | 2 | train | seen | COc1cc(Cl)ccc1C(=O)NCC1CN(Cc2ccccc2)CCO1 | bbbp+plogp+qed |
mumoinstruct:train:bf3ae957459d2ae1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)C(C)(C)C(=O)NCC1CC(O)C[NH+]1Cc1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> O=C(COc1ccccc1)NCC1CC(O)C[NH+]1Cc1ccccc1 </SMILES> | {"source_smiles": "C[NH+](C)C(C)(C)C(=O)NCC1CC(O)C[NH+]1Cc1ccccc1", "properties": {"plogp": {"source": -5.35, "target": -2.29, "change": 3.06}, "qed": {"source": 0.5, "target": 0.68, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.1, "target": 0.34, "change": 0.24}, "mutagen... | bbbp+plogp+qed | C[NH+](C)C(C)(C)C(=O)NCC1CC(O)C[NH+]1Cc1ccccc1 | O=C(COc1ccccc1)NCC1CC(O)C[NH+]1Cc1ccccc1 | {
"plogp": {
"source": -5.35,
"target": -2.29,
"change": 3.06
},
"qed": {
"source": 0.5,
"target": 0.68,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.1,
"target": 0.34,
"change": 0.24
},
"mutagenicity": {
... | 2 | train | seen | O=C(COc1ccccc1)NCC1CC(O)C[NH+]1Cc1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:94571fd0c3e69efb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1nn(C)cc1NC(=O)C(=O)N1CCC(C[NH+](C)CC)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> CCc1nn(C)cc1NC(=O)C(=O)N1CCC(c2ccccc2)C1 </SMILES> | {"source_smiles": "CCc1nn(C)cc1NC(=O)C(=O)N1CCC(C[NH+](C)CC)C1", "properties": {"plogp": {"source": -3.59, "target": -0.04, "change": 3.55}, "qed": {"source": 0.7, "target": 0.88, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.52, "target": 0.98, "change": 0.46}, "mutagenic... | bbbp+plogp+qed | CCc1nn(C)cc1NC(=O)C(=O)N1CCC(C[NH+](C)CC)C1 | CCc1nn(C)cc1NC(=O)C(=O)N1CCC(c2ccccc2)C1 | {
"plogp": {
"source": -3.59,
"target": -0.04,
"change": 3.55
},
"qed": {
"source": 0.7,
"target": 0.88,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.52,
"target": 0.98,
"change": 0.46
},
"mutagenicity": {
... | 2 | train | seen | CCc1nn(C)cc1NC(=O)C(=O)N1CCC(c2ccccc2)C1 | bbbp+plogp+qed |
mumoinstruct:train:731eed7438f20544 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC[NH+]1CCCC(C(C)[NH2+]C(C)CC)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should o... | <SMILES> CCC[NH+]1CCCC(C(C)[NH2+]C(CC)c2cc(F)cc(F)c2)C1 </SMILES> | {"source_smiles": "CCC[NH+]1CCCC(C(C)[NH2+]C(C)CC)C1", "properties": {"plogp": {"source": -4.97, "target": -2.99, "change": 1.98}, "qed": {"source": 0.66, "target": 0.77, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.14, "change": 0.13}, "bbbp": {"source": 0.58, "target": 0.83, "change": 0.25}, "mutagenicity": ... | bbbp+plogp+qed | CCC[NH+]1CCCC(C(C)[NH2+]C(C)CC)C1 | CCC[NH+]1CCCC(C(C)[NH2+]C(CC)c2cc(F)cc(F)c2)C1 | {
"plogp": {
"source": -4.97,
"target": -2.99,
"change": 1.98
},
"qed": {
"source": 0.66,
"target": 0.77,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0.14,
"change": 0.13
},
"bbbp": {
"source": 0.58,
"target": 0.83,
"change": 0.25
},
"mutagenic... | 4 | train | seen | CCC[NH+]1CCCC(C(C)[NH2+]C(CC)c2cc(F)cc(F)c2)C1 | bbbp+plogp+qed |
mumoinstruct:train:11153e9661a0b3e9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)NC(=O)Cn1cccc(O)c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only cont... | <SMILES> CC(C)NC(=O)Cn1cccc(NCc2ccccc2)c1=O </SMILES> | {"source_smiles": "CC(C)NC(=O)Cn1cccc(O)c1=O", "properties": {"plogp": {"source": -0.43, "target": 1.12, "change": 1.55}, "qed": {"source": 0.74, "target": 0.86, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.68, "target": 0.9, "change": 0.22}, "mutagenicity": {"source": 0.... | bbbp+plogp+qed | CC(C)NC(=O)Cn1cccc(O)c1=O | CC(C)NC(=O)Cn1cccc(NCc2ccccc2)c1=O | {
"plogp": {
"source": -0.43,
"target": 1.12,
"change": 1.55
},
"qed": {
"source": 0.74,
"target": 0.86,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.68,
"target": 0.9,
"change": 0.22
},
"mutagenicity": {
... | 5 | train | seen | CC(C)NC(=O)Cn1cccc(NCc2ccccc2)c1=O | bbbp+plogp+qed |
mumoinstruct:train:e494c83fcf7ee595 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1cc(Cl)c(C(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> Cn1cc(Cl)c(C(=O)OCC(=O)Nc2ccccc2)n1 </SMILES> | {"source_smiles": "Cn1cc(Cl)c(C(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)n1", "properties": {"plogp": {"source": -0.16, "target": 1.06, "change": 1.22}, "qed": {"source": 0.73, "target": 0.87, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.77, "target": 0.98, "change": 0.21}, "mutag... | bbbp+plogp+qed | Cn1cc(Cl)c(C(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)n1 | Cn1cc(Cl)c(C(=O)OCC(=O)Nc2ccccc2)n1 | {
"plogp": {
"source": -0.16,
"target": 1.06,
"change": 1.22
},
"qed": {
"source": 0.73,
"target": 0.87,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.77,
"target": 0.98,
"change": 0.21
},
"mutagenicity": {
... | 0 | train | seen | Cn1cc(Cl)c(C(=O)OCC(=O)Nc2ccccc2)n1 | bbbp+plogp+qed |
mumoinstruct:train:e07befbc81ed65b5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(CC1CC1)[NH2+]CC(C)(O)C[NH+](C)C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> CC(CC1CC1)[NH2+]CC(C)(O)C(C)(C)C </SMILES> | {"source_smiles": "CC(CC1CC1)[NH2+]CC(C)(O)C[NH+](C)C", "properties": {"plogp": {"source": -5.67, "target": -2.31, "change": 3.36}, "qed": {"source": 0.48, "target": 0.72, "change": 0.24}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.3, "target": 0.89, "change": 0.59}, "mutagenicity": ... | bbbp+plogp+qed | CC(CC1CC1)[NH2+]CC(C)(O)C[NH+](C)C | CC(CC1CC1)[NH2+]CC(C)(O)C(C)(C)C | {
"plogp": {
"source": -5.67,
"target": -2.31,
"change": 3.36
},
"qed": {
"source": 0.48,
"target": 0.72,
"change": 0.24
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.3,
"target": 0.89,
"change": 0.59
},
"mutagenicity... | 4 | train | seen | CC(CC1CC1)[NH2+]CC(C)(O)C(C)(C)C | bbbp+plogp+qed |
mumoinstruct:train:839350e688f11359 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)COc3ccc(Cl)cc32)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> O=C(CN1C(=O)COc2ccc(Cl)cc21)Nc1ccc(F)cc1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)COc3ccc(Cl)cc32)cc1", "properties": {"plogp": {"source": 0.55, "target": 1.79, "change": 1.24}, "qed": {"source": 0.81, "target": 0.94, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.75, "target": 0.97, "change": 0.22}, "muta... | bbbp+plogp+qed | NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)COc3ccc(Cl)cc32)cc1 | O=C(CN1C(=O)COc2ccc(Cl)cc21)Nc1ccc(F)cc1 | {
"plogp": {
"source": 0.55,
"target": 1.79,
"change": 1.24
},
"qed": {
"source": 0.81,
"target": 0.94,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.75,
"target": 0.97,
"change": 0.22
},
"mutagenicity": {
... | 4 | train | seen | O=C(CN1C(=O)COc2ccc(Cl)cc21)Nc1ccc(F)cc1 | bbbp+plogp+qed |
mumoinstruct:train:7002af2ba2417887 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1nn(C)cc1CNC(=O)NC1CCC[NH+](Cc2ccccc2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> CCc1nn(C)cc1CNC(=O)NC1CCN(c2ccccc2)CC1 </SMILES> | {"source_smiles": "CCc1nn(C)cc1CNC(=O)NC1CCC[NH+](Cc2ccccc2)C1", "properties": {"plogp": {"source": -2.13, "target": 1.06, "change": 3.19}, "qed": {"source": 0.72, "target": 0.88, "change": 0.16}, "drd2": {"source": 0.02, "target": 0.01, "change": -0.01}, "bbbp": {"source": 0.63, "target": 0.98, "change": 0.35}, "mutag... | bbbp+plogp+qed | CCc1nn(C)cc1CNC(=O)NC1CCC[NH+](Cc2ccccc2)C1 | CCc1nn(C)cc1CNC(=O)NC1CCN(c2ccccc2)CC1 | {
"plogp": {
"source": -2.13,
"target": 1.06,
"change": 3.19
},
"qed": {
"source": 0.72,
"target": 0.88,
"change": 0.16
},
"drd2": {
"source": 0.02,
"target": 0.01,
"change": -0.01
},
"bbbp": {
"source": 0.63,
"target": 0.98,
"change": 0.35
},
"mutagenic... | 0 | train | seen | CCc1nn(C)cc1CNC(=O)NC1CCN(c2ccccc2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:5a53bfc245e4f459 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)CCNC(=O)C(=O)Nc1nnc(Cc2cccc(Cl)c2)s1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CCC(CC)NC(=O)C(=O)Nc1nnc(Cc2cccc(Cl)c2)s1 </SMILES> | {"source_smiles": "C[NH+](C)CCNC(=O)C(=O)Nc1nnc(Cc2cccc(Cl)c2)s1", "properties": {"plogp": {"source": -1.65, "target": 1.38, "change": 3.03}, "qed": {"source": 0.63, "target": 0.77, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.4, "target": 0.89, "change": 0.49}, "mutageni... | bbbp+plogp+qed | C[NH+](C)CCNC(=O)C(=O)Nc1nnc(Cc2cccc(Cl)c2)s1 | CCC(CC)NC(=O)C(=O)Nc1nnc(Cc2cccc(Cl)c2)s1 | {
"plogp": {
"source": -1.65,
"target": 1.38,
"change": 3.03
},
"qed": {
"source": 0.63,
"target": 0.77,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.4,
"target": 0.89,
"change": 0.49
},
"mutagenicity": {
... | 4 | train | seen | CCC(CC)NC(=O)C(=O)Nc1nnc(Cc2cccc(Cl)c2)s1 | bbbp+plogp+qed |
mumoinstruct:train:6bb8e624ab011851 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)CNC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> O=C(NCc1ccco1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 </SMILES> | {"source_smiles": "O=C(O)CNC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1", "properties": {"plogp": {"source": -0.46, "target": 0.63, "change": 1.09}, "qed": {"source": 0.75, "target": 0.88, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.42, "target": 0.65, "change": 0.23}, "mutagenicity... | bbbp+plogp+qed | O=C(O)CNC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 | O=C(NCc1ccco1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 | {
"plogp": {
"source": -0.46,
"target": 0.63,
"change": 1.09
},
"qed": {
"source": 0.75,
"target": 0.88,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.42,
"target": 0.65,
"change": 0.23
},
"mutagenicity": {
... | 0 | train | seen | O=C(NCc1ccco1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:609a34f8a14900b2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)Oc1ccc(OS(N)(=O)=O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> NS(=O)(=O)Oc1ccc(C(F)(F)F)cc1 </SMILES> | {"source_smiles": "NS(=O)(=O)Oc1ccc(OS(N)(=O)=O)cc1", "properties": {"plogp": {"source": -1.43, "target": 0.58, "change": 2.01}, "qed": {"source": 0.71, "target": 0.85, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.54, "target": 0.96, "change": 0.42}, "mutagenicity": {"sou... | bbbp+plogp+qed | NS(=O)(=O)Oc1ccc(OS(N)(=O)=O)cc1 | NS(=O)(=O)Oc1ccc(C(F)(F)F)cc1 | {
"plogp": {
"source": -1.43,
"target": 0.58,
"change": 2.01
},
"qed": {
"source": 0.71,
"target": 0.85,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.54,
"target": 0.96,
"change": 0.42
},
"mutagenicity": {
... | 2 | train | seen | NS(=O)(=O)Oc1ccc(C(F)(F)F)cc1 | bbbp+plogp+qed |
mumoinstruct:train:8f3af66c7195deba | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1NC </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> NCC(F)=C1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 </SMILES> | {"source_smiles": "CNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1NC", "properties": {"plogp": {"source": -1.34, "target": 0.67, "change": 2.01}, "qed": {"source": 0.73, "target": 0.84, "change": 0.11}, "drd2": {"source": 0.1, "target": 0.06, "change": -0.04}, "bbbp": {"source": 0.22, "target": 0.65, "change": 0.43}, "mu... | bbbp+plogp+qed | CNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1NC | NCC(F)=C1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | {
"plogp": {
"source": -1.34,
"target": 0.67,
"change": 2.01
},
"qed": {
"source": 0.73,
"target": 0.84,
"change": 0.11
},
"drd2": {
"source": 0.1,
"target": 0.06,
"change": -0.04
},
"bbbp": {
"source": 0.22,
"target": 0.65,
"change": 0.43
},
"mutagenici... | 5 | train | seen | NCC(F)=C1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:6a4bfc57df6e8012 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)NCC2CCCO2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> CC(C)(C)c1ccc(S(=O)(=O)NCC2CCCO2)cc1 </SMILES> | {"source_smiles": "CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)NCC2CCCO2)cc1", "properties": {"plogp": {"source": -0.16, "target": 0.9, "change": 1.06}, "qed": {"source": 0.74, "target": 0.93, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.6, "target": 0.9, "change": 0.3}, "mutagenicity... | bbbp+plogp+qed | CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)NCC2CCCO2)cc1 | CC(C)(C)c1ccc(S(=O)(=O)NCC2CCCO2)cc1 | {
"plogp": {
"source": -0.16,
"target": 0.9,
"change": 1.06
},
"qed": {
"source": 0.74,
"target": 0.93,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.6,
"target": 0.9,
"change": 0.3
},
"mutagenicity": {
"s... | 2 | train | seen | CC(C)(C)c1ccc(S(=O)(=O)NCC2CCCO2)cc1 | bbbp+plogp+qed |
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