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:d814c61b0a8a026f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CC[NH+](Cc2cccc(CNC(=O)Nc3cccc([N+](=O)[O-])c3)c2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> Cc1cccc(CNC(=O)Nc2cccc([N+](=O)[O-])c2)c1 </SMILES> | {"source_smiles": "CC1CC[NH+](Cc2cccc(CNC(=O)Nc3cccc([N+](=O)[O-])c3)c2)CC1", "properties": {"plogp": {"source": 0.25, "target": 2.29, "change": 2.04}, "qed": {"source": 0.53, "target": 0.67, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.6, "target": 0.94, "change": 0.34},... | bbbp+plogp+qed | CC1CC[NH+](Cc2cccc(CNC(=O)Nc3cccc([N+](=O)[O-])c3)c2)CC1 | Cc1cccc(CNC(=O)Nc2cccc([N+](=O)[O-])c2)c1 | {
"plogp": {
"source": 0.25,
"target": 2.29,
"change": 2.04
},
"qed": {
"source": 0.53,
"target": 0.67,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.6,
"target": 0.94,
"change": 0.34
},
"mutagenicity": {
... | 4 | train | seen | Cc1cccc(CNC(=O)Nc2cccc([N+](=O)[O-])c2)c1 | bbbp+plogp+qed |
mumoinstruct:train:29677169fbcbcc5e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc(CC2CC3CC[NH+]2CC3)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only c... | <SMILES> c1ccc(Oc2ccc(CC3CC4CC[NH+]3CC4)cc2)cc1 </SMILES> | {"source_smiles": "Oc1ccc(CC2CC3CC[NH+]2CC3)cc1", "properties": {"plogp": {"source": -3.17, "target": -0.9, "change": 2.27}, "qed": {"source": 0.76, "target": 0.91, "change": 0.15}, "drd2": {"source": 0.38, "target": 0.05, "change": -0.33}, "bbbp": {"source": 0.42, "target": 0.77, "change": 0.35}, "mutagenicity": {"sou... | bbbp+plogp+qed | Oc1ccc(CC2CC3CC[NH+]2CC3)cc1 | c1ccc(Oc2ccc(CC3CC4CC[NH+]3CC4)cc2)cc1 | {
"plogp": {
"source": -3.17,
"target": -0.9,
"change": 2.27
},
"qed": {
"source": 0.76,
"target": 0.91,
"change": 0.15
},
"drd2": {
"source": 0.38,
"target": 0.05,
"change": -0.33
},
"bbbp": {
"source": 0.42,
"target": 0.77,
"change": 0.35
},
"mutagenic... | 2 | train | seen | c1ccc(Oc2ccc(CC3CC4CC[NH+]3CC4)cc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:eca0b06d76715bbe | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(NC1=NS(=O)(=O)c2ccccc21)C(=O)[O-] </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> CC(NC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1ccccc1C(C)C </SMILES> | {"source_smiles": "CC(NC1=NS(=O)(=O)c2ccccc21)C(=O)[O-]", "properties": {"plogp": {"source": -2.67, "target": 0.85, "change": 3.52}, "qed": {"source": 0.72, "target": 0.87, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.35, "target": 0.83, "change": 0.48}, "mutagenicity": {... | bbbp+plogp+qed | CC(NC1=NS(=O)(=O)c2ccccc21)C(=O)[O-] | CC(NC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1ccccc1C(C)C | {
"plogp": {
"source": -2.67,
"target": 0.85,
"change": 3.52
},
"qed": {
"source": 0.72,
"target": 0.87,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.35,
"target": 0.83,
"change": 0.48
},
"mutagenicity": {
... | 4 | train | seen | CC(NC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1ccccc1C(C)C | bbbp+plogp+qed |
mumoinstruct:train:6f3435eadc720ca2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> [NH3+]CCc1nc(=O)c(-c2ccc(F)cc2)c([O-])[nH]1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> CSCc1nc(=O)c(-c2ccc(F)cc2)c([O-])[nH]1 </SMILES> | {"source_smiles": "[NH3+]CCc1nc(=O)c(-c2ccc(F)cc2)c([O-])[nH]1", "properties": {"plogp": {"source": -2.34, "target": -0.26, "change": 2.08}, "qed": {"source": 0.76, "target": 0.91, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.4, "target": 0.82, "change": 0.42}, "mutagenic... | bbbp+plogp+qed | [NH3+]CCc1nc(=O)c(-c2ccc(F)cc2)c([O-])[nH]1 | CSCc1nc(=O)c(-c2ccc(F)cc2)c([O-])[nH]1 | {
"plogp": {
"source": -2.34,
"target": -0.26,
"change": 2.08
},
"qed": {
"source": 0.76,
"target": 0.91,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.4,
"target": 0.82,
"change": 0.42
},
"mutagenicity": {
... | 5 | train | seen | CSCc1nc(=O)c(-c2ccc(F)cc2)c([O-])[nH]1 | bbbp+plogp+qed |
mumoinstruct:train:ec67b123c10cde74 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (pena... | <SMILES> CN(C)Cc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4", "properties": {"plogp": {"source": -28.81, "target": -19.11, "change": 9.7}, "qed": {"source": 0.26, "target": 0.54, "change": 0.28}, "drd2": {"source": 0.04, "target": 0.83, "change": 0.79}, "bbbp": {"source": 0.5... | bbbp+plogp+qed | Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 | CN(C)Cc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -28.81,
"target": -19.11,
"change": 9.7
},
"qed": {
"source": 0.26,
"target": 0.54,
"change": 0.28
},
"drd2": {
"source": 0.04,
"target": 0.83,
"change": 0.79
},
"bbbp": {
"source": 0.57,
"target": 0.95,
"change": 0.38
},
"mutageni... | 0 | train | seen | CN(C)Cc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | bbbp+plogp+qed |
mumoinstruct:train:a8cdbaebf1b52667 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(OC)c(S(=O)(=O)NCCO)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only ... | <SMILES> COc1ccc(OC)c(S(=O)(=O)NCc2ccccc2)c1 </SMILES> | {"source_smiles": "COc1ccc(OC)c(S(=O)(=O)NCCO)c1", "properties": {"plogp": {"source": -0.16, "target": 1.65, "change": 1.81}, "qed": {"source": 0.75, "target": 0.89, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.52, "target": 0.76, "change": 0.24}, "mutagenicity": {"source... | bbbp+plogp+qed | COc1ccc(OC)c(S(=O)(=O)NCCO)c1 | COc1ccc(OC)c(S(=O)(=O)NCc2ccccc2)c1 | {
"plogp": {
"source": -0.16,
"target": 1.65,
"change": 1.81
},
"qed": {
"source": 0.75,
"target": 0.89,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.52,
"target": 0.76,
"change": 0.24
},
"mutagenicity": {
... | 2 | train | seen | COc1ccc(OC)c(S(=O)(=O)NCc2ccccc2)c1 | bbbp+plogp+qed |
mumoinstruct:train:f557fc201c42f87d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c(c1Cl)CCCN(C(=S)NCCc1ccc(Cl)cc1)C2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> S=C(NCCc1ccc(Cl)cc1)N1CCc2ccccc2C1 </SMILES> | {"source_smiles": "Oc1ccc2c(c1Cl)CCCN(C(=S)NCCc1ccc(Cl)cc1)C2", "properties": {"plogp": {"source": -1.02, "target": 2.41, "change": 3.43}, "qed": {"source": 0.75, "target": 0.86, "change": 0.11}, "drd2": {"source": 0.18, "target": 0.03, "change": -0.15}, "bbbp": {"source": 0.54, "target": 0.95, "change": 0.41}, "mutage... | bbbp+plogp+qed | Oc1ccc2c(c1Cl)CCCN(C(=S)NCCc1ccc(Cl)cc1)C2 | S=C(NCCc1ccc(Cl)cc1)N1CCc2ccccc2C1 | {
"plogp": {
"source": -1.02,
"target": 2.41,
"change": 3.43
},
"qed": {
"source": 0.75,
"target": 0.86,
"change": 0.11
},
"drd2": {
"source": 0.18,
"target": 0.03,
"change": -0.15
},
"bbbp": {
"source": 0.54,
"target": 0.95,
"change": 0.41
},
"mutagenic... | 4 | train | seen | S=C(NCCc1ccc(Cl)cc1)N1CCc2ccccc2C1 | bbbp+plogp+qed |
mumoinstruct:train:c4ee6b5ccad1c8f2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> [NH3+]C(CS(=O)c1cccc(F)c1)C(=O)[O-] </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should... | <SMILES> [NH3+]C(CS(=O)c1cccc(F)c1)C(=O)Nc1ccccc1 </SMILES> | {"source_smiles": "[NH3+]C(CS(=O)c1cccc(F)c1)C(=O)[O-]", "properties": {"plogp": {"source": -4.41, "target": -1.19, "change": 3.22}, "qed": {"source": 0.67, "target": 0.87, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.46, "target": 0.89, "change": 0.43}, "mutagenicity": {"... | bbbp+plogp+qed | [NH3+]C(CS(=O)c1cccc(F)c1)C(=O)[O-] | [NH3+]C(CS(=O)c1cccc(F)c1)C(=O)Nc1ccccc1 | {
"plogp": {
"source": -4.41,
"target": -1.19,
"change": 3.22
},
"qed": {
"source": 0.67,
"target": 0.87,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.46,
"target": 0.89,
"change": 0.43
},
"mutagenicity": {
... | 1 | train | seen | [NH3+]C(CS(=O)c1cccc(F)c1)C(=O)Nc1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:5ebfd44f117e18b2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNC1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1=NOC </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> CN(C)C1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 </SMILES> | {"source_smiles": "CNC1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1=NOC", "properties": {"plogp": {"source": -1.54, "target": -0.16, "change": 1.38}, "qed": {"source": 0.73, "target": 0.9, "change": 0.17}, "drd2": {"source": 0.01, "target": 0.02, "change": 0.01}, "bbbp": {"source": 0.35, "target": 0.57, "change": 0.22}, "... | bbbp+plogp+qed | CNC1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1=NOC | CN(C)C1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 | {
"plogp": {
"source": -1.54,
"target": -0.16,
"change": 1.38
},
"qed": {
"source": 0.73,
"target": 0.9,
"change": 0.17
},
"drd2": {
"source": 0.01,
"target": 0.02,
"change": 0.01
},
"bbbp": {
"source": 0.35,
"target": 0.57,
"change": 0.22
},
"mutagenici... | 4 | train | seen | CN(C)C1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 | bbbp+plogp+qed |
mumoinstruct:train:22d2c74d68f831b4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)c1nc(C(=O)N2CC3C[NH2+]CC3C2)n[nH]1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> CC(C)c1nc(C(=O)N2CCCCC2)n[nH]1 </SMILES> | {"source_smiles": "CC(C)c1nc(C(=O)N2CC3C[NH2+]CC3C2)n[nH]1", "properties": {"plogp": {"source": -4.15, "target": 0.19, "change": 4.34}, "qed": {"source": 0.72, "target": 0.83, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.38, "target": 0.96, "change": 0.58}, "mutagenici... | bbbp+plogp+qed | CC(C)c1nc(C(=O)N2CC3C[NH2+]CC3C2)n[nH]1 | CC(C)c1nc(C(=O)N2CCCCC2)n[nH]1 | {
"plogp": {
"source": -4.15,
"target": 0.19,
"change": 4.34
},
"qed": {
"source": 0.72,
"target": 0.83,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.38,
"target": 0.96,
"change": 0.58
},
"mutagenicity... | 4 | train | seen | CC(C)c1nc(C(=O)N2CCCCC2)n[nH]1 | bbbp+plogp+qed |
mumoinstruct:train:a5f4a593662700b9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(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> Cc1ccc(N2CC(C(=O)Nc3ccc(Br)cc3)CC2=O)cc1 </SMILES> | {"source_smiles": "Cc1ccc(N2CC(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2=O)cc1", "properties": {"plogp": {"source": 0.47, "target": 2.06, "change": 1.59}, "qed": {"source": 0.76, "target": 0.89, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.65, "target": 0.97, "change": 0.32},... | bbbp+plogp+qed | Cc1ccc(N2CC(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2=O)cc1 | Cc1ccc(N2CC(C(=O)Nc3ccc(Br)cc3)CC2=O)cc1 | {
"plogp": {
"source": 0.47,
"target": 2.06,
"change": 1.59
},
"qed": {
"source": 0.76,
"target": 0.89,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.65,
"target": 0.97,
"change": 0.32
},
"mutagenicity": {
... | 5 | train | seen | Cc1ccc(N2CC(C(=O)Nc3ccc(Br)cc3)CC2=O)cc1 | bbbp+plogp+qed |
mumoinstruct:train:7480a549359c106f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CC(=O)N3)cc1C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> Cc1ccc(NS(=O)(=O)c2ccc3c(c2)CC(=O)N3)cc1C </SMILES> | {"source_smiles": "Cc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CC(=O)N3)cc1C", "properties": {"plogp": {"source": -2.45, "target": 1.43, "change": 3.88}, "qed": {"source": 0.73, "target": 0.91, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.47, "target": 0.74, "change": 0.27}, "mutag... | bbbp+plogp+qed | Cc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CC(=O)N3)cc1C | Cc1ccc(NS(=O)(=O)c2ccc3c(c2)CC(=O)N3)cc1C | {
"plogp": {
"source": -2.45,
"target": 1.43,
"change": 3.88
},
"qed": {
"source": 0.73,
"target": 0.91,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.47,
"target": 0.74,
"change": 0.27
},
"mutagenicity": {
... | 5 | train | seen | Cc1ccc(NS(=O)(=O)c2ccc3c(c2)CC(=O)N3)cc1C | bbbp+plogp+qed |
mumoinstruct:train:5ee8ccfd4c4f3fa5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(CO)NCC(=O)N1C(C#N)CCC1C#N </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should onl... | <SMILES> CC(C)(C)C(C)(C)NCC(=O)N1C(C#N)CCC1C#N </SMILES> | {"source_smiles": "CC(C)(CO)NCC(=O)N1C(C#N)CCC1C#N", "properties": {"plogp": {"source": -2.76, "target": -1.44, "change": 1.32}, "qed": {"source": 0.72, "target": 0.85, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.27, "target": 0.88, "change": 0.61}, "mutagenicity": {"sou... | bbbp+plogp+qed | CC(C)(CO)NCC(=O)N1C(C#N)CCC1C#N | CC(C)(C)C(C)(C)NCC(=O)N1C(C#N)CCC1C#N | {
"plogp": {
"source": -2.76,
"target": -1.44,
"change": 1.32
},
"qed": {
"source": 0.72,
"target": 0.85,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.27,
"target": 0.88,
"change": 0.61
},
"mutagenicity": {
... | 4 | train | seen | CC(C)(C)C(C)(C)NCC(=O)N1C(C#N)CCC1C#N | bbbp+plogp+qed |
mumoinstruct:train:d9efac0056f95f42 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)Nn2cnnc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> Cc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)N(C)C)cc1 </SMILES> | {"source_smiles": "Cc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)Nn2cnnc2)cc1", "properties": {"plogp": {"source": -0.46, "target": 0.58, "change": 1.04}, "qed": {"source": 0.72, "target": 0.85, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.54, "target": 0.88, "change": 0.34}, "mutag... | bbbp+plogp+qed | Cc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)Nn2cnnc2)cc1 | Cc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)N(C)C)cc1 | {
"plogp": {
"source": -0.46,
"target": 0.58,
"change": 1.04
},
"qed": {
"source": 0.72,
"target": 0.85,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.54,
"target": 0.88,
"change": 0.34
},
"mutagenicity": {
... | 1 | train | seen | Cc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)N(C)C)cc1 | bbbp+plogp+qed |
mumoinstruct:train:687ee2878f1c5c00 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase... | <SMILES> Cc1cc(C)cc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1 </SMILES> | {"source_smiles": "O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1", "properties": {"plogp": {"source": 1.12, "target": 2.51, "change": 1.39}, "qed": {"source": 0.66, "target": 0.89, "change": 0.23}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.59, "target": 0.92, "change": 0... | bbbp+plogp+qed | O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 | Cc1cc(C)cc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1 | {
"plogp": {
"source": 1.12,
"target": 2.51,
"change": 1.39
},
"qed": {
"source": 0.66,
"target": 0.89,
"change": 0.23
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.59,
"target": 0.92,
"change": 0.33
},
"mutagenicity": {
... | 1 | train | seen | Cc1cc(C)cc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1 | bbbp+plogp+qed |
mumoinstruct:train:9895f1e336a6778a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1C(=O)c2cc(C(=O)NCCC3=c4ccccc4=[NH+]C3)nn2CC1(C)C(=O)NC1CCCCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and incr... | <SMILES> CN1C(=O)c2cc(C(=O)NCc3ccccc3F)nn2CC1(C)C(=O)NC1CCCCC1 </SMILES> | {"source_smiles": "CN1C(=O)c2cc(C(=O)NCCC3=c4ccccc4=[NH+]C3)nn2CC1(C)C(=O)NC1CCCCC1", "properties": {"plogp": {"source": -3.48, "target": 0.01, "change": 3.49}, "qed": {"source": 0.49, "target": 0.74, "change": 0.25}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.69, "target": 0.93, "chang... | bbbp+plogp+qed | CN1C(=O)c2cc(C(=O)NCCC3=c4ccccc4=[NH+]C3)nn2CC1(C)C(=O)NC1CCCCC1 | CN1C(=O)c2cc(C(=O)NCc3ccccc3F)nn2CC1(C)C(=O)NC1CCCCC1 | {
"plogp": {
"source": -3.48,
"target": 0.01,
"change": 3.49
},
"qed": {
"source": 0.49,
"target": 0.74,
"change": 0.25
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.69,
"target": 0.93,
"change": 0.24
},
"mutagenicity": {
... | 5 | train | seen | CN1C(=O)c2cc(C(=O)NCc3ccccc3F)nn2CC1(C)C(=O)NC1CCCCC1 | 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> CCC(=O)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": -20.36, "change": 1.59}, "qed": {"source": 0.35, "target": 0.72, "change": 0.37}, "drd2": {"source": 0.02, "target": 0.32, "change": 0.3}, "bbbp": {"source": 0.56, "target": 0.9, "ch... | bbbp+plogp+qed | CC(=O)NCC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | CCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -21.95,
"target": -20.36,
"change": 1.59
},
"qed": {
"source": 0.35,
"target": 0.72,
"change": 0.37
},
"drd2": {
"source": 0.02,
"target": 0.32,
"change": 0.3
},
"bbbp": {
"source": 0.56,
"target": 0.9,
"change": 0.34
},
"mutagenic... | 5 | train | seen | CCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | bbbp+plogp+qed |
mumoinstruct:train:b478f3543e5d8cde | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(CNC(=O)C[NH+](C)CCO)cc1F </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should onl... | <SMILES> Cc1ccc(C[NH+](C)CC(=O)NCc2ccc(C)c(F)c2)o1 </SMILES> | {"source_smiles": "Cc1ccc(CNC(=O)C[NH+](C)CCO)cc1F", "properties": {"plogp": {"source": -2.82, "target": -1.2, "change": 1.62}, "qed": {"source": 0.63, "target": 0.85, "change": 0.22}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.57, "target": 0.81, "change": 0.24}, "mutagenicity": {"sour... | bbbp+plogp+qed | Cc1ccc(CNC(=O)C[NH+](C)CCO)cc1F | Cc1ccc(C[NH+](C)CC(=O)NCc2ccc(C)c(F)c2)o1 | {
"plogp": {
"source": -2.82,
"target": -1.2,
"change": 1.62
},
"qed": {
"source": 0.63,
"target": 0.85,
"change": 0.22
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.57,
"target": 0.81,
"change": 0.24
},
"mutagenicity": {
... | 1 | train | seen | Cc1ccc(C[NH+](C)CC(=O)NCc2ccc(C)c(F)c2)o1 | bbbp+plogp+qed |
mumoinstruct:train:a078c71ef1f83073 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCCN(C)S3(=O)=O)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CC(=O)NCC1CN(c2ccc(-n3ccc(C)n3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCCN(C)S3(=O)=O)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -1.41, "target": -0.17, "change": 1.24}, "qed": {"source": 0.8, "target": 0.93, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.59, "target": 0.89, "change": 0.3}, "mu... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCCN(C)S3(=O)=O)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(-n3ccc(C)n3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.41,
"target": -0.17,
"change": 1.24
},
"qed": {
"source": 0.8,
"target": 0.93,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.59,
"target": 0.89,
"change": 0.3
},
"mutagenicity": {
... | 1 | train | seen | CC(=O)NCC1CN(c2ccc(-n3ccc(C)n3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:64e1dd9aa48a426f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(NC(=O)C(=O)NCc2ccco2)ccc1-n1cnnn1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> Cc1cc(NC(=O)C(=O)NCc2ccco2)ccc1Br </SMILES> | {"source_smiles": "Cc1cc(NC(=O)C(=O)NCc2ccco2)ccc1-n1cnnn1", "properties": {"plogp": {"source": -0.11, "target": 1.51, "change": 1.62}, "qed": {"source": 0.69, "target": 0.85, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.6, "target": 0.91, "change": 0.31}, "mutagenicity":... | bbbp+plogp+qed | Cc1cc(NC(=O)C(=O)NCc2ccco2)ccc1-n1cnnn1 | Cc1cc(NC(=O)C(=O)NCc2ccco2)ccc1Br | {
"plogp": {
"source": -0.11,
"target": 1.51,
"change": 1.62
},
"qed": {
"source": 0.69,
"target": 0.85,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.6,
"target": 0.91,
"change": 0.31
},
"mutagenicity": {
... | 1 | train | seen | Cc1cc(NC(=O)C(=O)NCc2ccco2)ccc1Br | bbbp+plogp+qed |
mumoinstruct:train:3984155fe28b22cf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(=O)c1ccc(OCC(=O)N2CC3C[NH+]4CCCCC4C3C2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> O=C(COc1ccc2ccccc2c1)N1CC2C[NH+]3CCCCC3C2C1 </SMILES> | {"source_smiles": "NC(=O)c1ccc(OCC(=O)N2CC3C[NH+]4CCCCC4C3C2)cc1", "properties": {"plogp": {"source": -3.39, "target": -1.84, "change": 1.55}, "qed": {"source": 0.79, "target": 0.91, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.34, "target": 0.77, "change": 0.43}, "mutage... | bbbp+plogp+qed | NC(=O)c1ccc(OCC(=O)N2CC3C[NH+]4CCCCC4C3C2)cc1 | O=C(COc1ccc2ccccc2c1)N1CC2C[NH+]3CCCCC3C2C1 | {
"plogp": {
"source": -3.39,
"target": -1.84,
"change": 1.55
},
"qed": {
"source": 0.79,
"target": 0.91,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.34,
"target": 0.77,
"change": 0.43
},
"mutagenicity": {
... | 5 | train | seen | O=C(COc1ccc2ccccc2c1)N1CC2C[NH+]3CCCCC3C2C1 | bbbp+plogp+qed |
mumoinstruct:train:52c22fda6bfbd918 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Nc1cccc(OC2CCCC2)c1)C(=O)NC1CC[NH+]2CCCCC12 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CC1CC1NC(=O)C(=O)Nc1cccc(OC2CCCC2)c1 </SMILES> | {"source_smiles": "O=C(Nc1cccc(OC2CCCC2)c1)C(=O)NC1CC[NH+]2CCCCC12", "properties": {"plogp": {"source": -2.11, "target": 0.41, "change": 2.52}, "qed": {"source": 0.7, "target": 0.84, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.57, "target": 0.94, "change": 0.37}, "mutage... | bbbp+plogp+qed | O=C(Nc1cccc(OC2CCCC2)c1)C(=O)NC1CC[NH+]2CCCCC12 | CC1CC1NC(=O)C(=O)Nc1cccc(OC2CCCC2)c1 | {
"plogp": {
"source": -2.11,
"target": 0.41,
"change": 2.52
},
"qed": {
"source": 0.7,
"target": 0.84,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.57,
"target": 0.94,
"change": 0.37
},
"mutagenicity": {
... | 0 | train | seen | CC1CC1NC(=O)C(=O)Nc1cccc(OC2CCCC2)c1 | bbbp+plogp+qed |
mumoinstruct:train:b4597060b9ca4047 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1C(=O)COc2ccc(NC(=O)C(=O)NCCC[NH+](C)C)cc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CN1C(=O)COc2ccc(NC(=O)C(=O)NCCc3c[nH]c4ccccc34)cc21 </SMILES> | {"source_smiles": "CN1C(=O)COc2ccc(NC(=O)C(=O)NCCC[NH+](C)C)cc21", "properties": {"plogp": {"source": -2.64, "target": 0.57, "change": 3.21}, "qed": {"source": 0.46, "target": 0.59, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.53, "target": 0.85, "change": 0.32}, "mutagen... | bbbp+plogp+qed | CN1C(=O)COc2ccc(NC(=O)C(=O)NCCC[NH+](C)C)cc21 | CN1C(=O)COc2ccc(NC(=O)C(=O)NCCc3c[nH]c4ccccc34)cc21 | {
"plogp": {
"source": -2.64,
"target": 0.57,
"change": 3.21
},
"qed": {
"source": 0.46,
"target": 0.59,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.53,
"target": 0.85,
"change": 0.32
},
"mutagenicity": {
... | 5 | train | seen | CN1C(=O)COc2ccc(NC(=O)C(=O)NCCc3c[nH]c4ccccc34)cc21 | bbbp+plogp+qed |
mumoinstruct:train:8511ac492ad513cf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CSc1ccnc(C(=O)[O-])c1)NCC1CCCO1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should... | <SMILES> O=C(CSc1ccc(Br)cc1)NCC1CCCO1 </SMILES> | {"source_smiles": "O=C(CSc1ccnc(C(=O)[O-])c1)NCC1CCCO1", "properties": {"plogp": {"source": -1.81, "target": 1.18, "change": 2.99}, "qed": {"source": 0.73, "target": 0.84, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.55, "target": 0.99, "change": 0.44}, "mutagenicity": {"... | bbbp+plogp+qed | O=C(CSc1ccnc(C(=O)[O-])c1)NCC1CCCO1 | O=C(CSc1ccc(Br)cc1)NCC1CCCO1 | {
"plogp": {
"source": -1.81,
"target": 1.18,
"change": 2.99
},
"qed": {
"source": 0.73,
"target": 0.84,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.55,
"target": 0.99,
"change": 0.44
},
"mutagenicity": {
... | 1 | train | seen | O=C(CSc1ccc(Br)cc1)NCC1CCCO1 | bbbp+plogp+qed |
mumoinstruct:train:d7ba36048b464c65 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc([O-])c(CC(NC=O)C(=O)[O-])[nH+]1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> Cc1ccc([O-])c(CC(NC=O)C(=O)Nc2ccccc2)[nH+]1 </SMILES> | {"source_smiles": "Cc1ccc([O-])c(CC(NC=O)C(=O)[O-])[nH+]1", "properties": {"plogp": {"source": -6.29, "target": -2.56, "change": 3.73}, "qed": {"source": 0.55, "target": 0.74, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.55, "target": 0.8, "change": 0.25}, "mutagenicity":... | bbbp+plogp+qed | Cc1ccc([O-])c(CC(NC=O)C(=O)[O-])[nH+]1 | Cc1ccc([O-])c(CC(NC=O)C(=O)Nc2ccccc2)[nH+]1 | {
"plogp": {
"source": -6.29,
"target": -2.56,
"change": 3.73
},
"qed": {
"source": 0.55,
"target": 0.74,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.55,
"target": 0.8,
"change": 0.25
},
"mutagenicity": {
... | 1 | train | seen | Cc1ccc([O-])c(CC(NC=O)C(=O)Nc2ccccc2)[nH+]1 | bbbp+plogp+qed |
mumoinstruct:train:49e7db130b72e339 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCc1ccccc1)C(=O)NCC(c1ccco1)N1CCOCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> Cc1ccc(C(=O)NCC(c2ccco2)N2CCOCC2)cc1 </SMILES> | {"source_smiles": "O=C(NCc1ccccc1)C(=O)NCC(c1ccco1)N1CCOCC1", "properties": {"plogp": {"source": -0.26, "target": 0.83, "change": 1.09}, "qed": {"source": 0.76, "target": 0.92, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.72, "target": 0.94, "change": 0.22}, "mutagenicity... | bbbp+plogp+qed | O=C(NCc1ccccc1)C(=O)NCC(c1ccco1)N1CCOCC1 | Cc1ccc(C(=O)NCC(c2ccco2)N2CCOCC2)cc1 | {
"plogp": {
"source": -0.26,
"target": 0.83,
"change": 1.09
},
"qed": {
"source": 0.76,
"target": 0.92,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.72,
"target": 0.94,
"change": 0.22
},
"mutagenicity": {
... | 2 | train | seen | Cc1ccc(C(=O)NCC(c2ccco2)N2CCOCC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:5d44240ca71f4f95 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)C1OC(OC(=O)N2CC(N3CCN(c4ncccn4)CC3)CC2C(=O)N2CCC(F)(F)C2)C(O)C(O)C1O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP... | <SMILES> NC(=O)N1CC(N2CCN(c3ncccn3)CC2)CC1C(=O)N1CCC(F)(F)C1 </SMILES> | {"source_smiles": "O=C(O)C1OC(OC(=O)N2CC(N3CCN(c4ncccn4)CC3)CC2C(=O)N2CCC(F)(F)C2)C(O)C(O)C1O", "properties": {"plogp": {"source": -4.85, "target": -2.23, "change": 2.62}, "qed": {"source": 0.3, "target": 0.75, "change": 0.45}, "drd2": {"source": 0.04, "target": 0.4, "change": 0.36}, "bbbp": {"source": 0.46, "target": ... | bbbp+plogp+qed | O=C(O)C1OC(OC(=O)N2CC(N3CCN(c4ncccn4)CC3)CC2C(=O)N2CCC(F)(F)C2)C(O)C(O)C1O | NC(=O)N1CC(N2CCN(c3ncccn3)CC2)CC1C(=O)N1CCC(F)(F)C1 | {
"plogp": {
"source": -4.85,
"target": -2.23,
"change": 2.62
},
"qed": {
"source": 0.3,
"target": 0.75,
"change": 0.45
},
"drd2": {
"source": 0.04,
"target": 0.4,
"change": 0.36
},
"bbbp": {
"source": 0.46,
"target": 0.92,
"change": 0.46
},
"mutagenicit... | 2 | train | seen | NC(=O)N1CC(N2CCN(c3ncccn3)CC2)CC1C(=O)N1CCC(F)(F)C1 | bbbp+plogp+qed |
mumoinstruct:train:6d01aee763036cbb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(=O)c(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)nn1-c1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> Cc1cc(=O)c(C(=O)Nc2ccc(Br)cc2)nn1-c1ccccc1 </SMILES> | {"source_smiles": "Cc1cc(=O)c(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)nn1-c1ccccc1", "properties": {"plogp": {"source": 1.16, "target": 2.3, "change": 1.14}, "qed": {"source": 0.55, "target": 0.75, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.67, "target": 0.95, "change": 0.28}, ... | bbbp+plogp+qed | Cc1cc(=O)c(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)nn1-c1ccccc1 | Cc1cc(=O)c(C(=O)Nc2ccc(Br)cc2)nn1-c1ccccc1 | {
"plogp": {
"source": 1.16,
"target": 2.3,
"change": 1.14
},
"qed": {
"source": 0.55,
"target": 0.75,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.67,
"target": 0.95,
"change": 0.28
},
"mutagenicity": {
"... | 2 | train | seen | Cc1cc(=O)c(C(=O)Nc2ccc(Br)cc2)nn1-c1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:6879d91190073b23 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)CC(O)CC(=O)CCc1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only co... | <SMILES> O=C(CCc1ccccc1)CC(O)c1ccccc1 </SMILES> | {"source_smiles": "O=C(O)CC(O)CC(=O)CCc1ccccc1", "properties": {"plogp": {"source": 0.26, "target": 1.83, "change": 1.57}, "qed": {"source": 0.75, "target": 0.86, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.38, "target": 0.75, "change": 0.37}, "mutagenicity": {"source": ... | bbbp+plogp+qed | O=C(O)CC(O)CC(=O)CCc1ccccc1 | O=C(CCc1ccccc1)CC(O)c1ccccc1 | {
"plogp": {
"source": 0.26,
"target": 1.83,
"change": 1.57
},
"qed": {
"source": 0.75,
"target": 0.86,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.38,
"target": 0.75,
"change": 0.37
},
"mutagenicity": {
... | 5 | train | seen | O=C(CCc1ccccc1)CC(O)c1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:7f5d6531b99a6429 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOC(=O)c1sc(NC(=O)c2ccc(NS(C)(=O)=O)cc2)c(C#N)c1C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> CCOC(=O)c1sc(NC(=O)c2cccc(Cl)c2)c(C#N)c1C </SMILES> | {"source_smiles": "CCOC(=O)c1sc(NC(=O)c2ccc(NS(C)(=O)=O)cc2)c(C#N)c1C", "properties": {"plogp": {"source": 1.33, "target": 2.39, "change": 1.06}, "qed": {"source": 0.71, "target": 0.85, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.49, "target": 0.79, "change": 0.3}, "muta... | bbbp+plogp+qed | CCOC(=O)c1sc(NC(=O)c2ccc(NS(C)(=O)=O)cc2)c(C#N)c1C | CCOC(=O)c1sc(NC(=O)c2cccc(Cl)c2)c(C#N)c1C | {
"plogp": {
"source": 1.33,
"target": 2.39,
"change": 1.06
},
"qed": {
"source": 0.71,
"target": 0.85,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.49,
"target": 0.79,
"change": 0.3
},
"mutagenicity": {
... | 0 | train | seen | CCOC(=O)c1sc(NC(=O)c2cccc(Cl)c2)c(C#N)c1C | bbbp+plogp+qed |
mumoinstruct:train:985f21dce11df8ce | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CC(=O)NCC1CN(c2ccc(-n3ccc(C#N)c3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -1.39, "target": -0.34, "change": 1.05}, "qed": {"source": 0.72, "target": 0.92, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.29, "target": 0.81, "change": 0.52}, "m... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(-n3ccc(C#N)c3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.39,
"target": -0.34,
"change": 1.05
},
"qed": {
"source": 0.72,
"target": 0.92,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.29,
"target": 0.81,
"change": 0.52
},
"mutagenicity": {
... | 5 | train | seen | CC(=O)NCC1CN(c2ccc(-n3ccc(C#N)c3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:59bd3ea4b9405c8f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(C)O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N(C)C)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(C)O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.22, "target": 0.84, "change": 1.06}, "qed": {"source": 0.53, "target": 0.7, "change": 0.17}, "drd2": {"source": 0.23, "target": 0.0, "change": -0.23}, "bbbp": {"source": 0.35, "target": 0.78, "change... | bbbp+plogp+qed | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(C)O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N(C)C)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.22,
"target": 0.84,
"change": 1.06
},
"qed": {
"source": 0.53,
"target": 0.7,
"change": 0.17
},
"drd2": {
"source": 0.23,
"target": 0,
"change": -0.23
},
"bbbp": {
"source": 0.35,
"target": 0.78,
"change": 0.43
},
"mutagenicity"... | 0 | train | seen | CCc1ncnc(-c2ccc(C(=O)N(C)C)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+plogp+qed |
mumoinstruct:train:8eb46e1f514a9a78 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+]1CCCC1CNC(=O)C(=O)Nc1ccc(S(C)=O)c(F)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> CS(=O)c1ccc(NC(=O)C(=O)NCC2CCC(C)(C)CC2)cc1F </SMILES> | {"source_smiles": "C[NH+]1CCCC1CNC(=O)C(=O)Nc1ccc(S(C)=O)c(F)c1", "properties": {"plogp": {"source": -3.86, "target": 0.37, "change": 4.23}, "qed": {"source": 0.63, "target": 0.8, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.37, "target": 0.97, "change": 0.6}, "mutagenici... | bbbp+plogp+qed | C[NH+]1CCCC1CNC(=O)C(=O)Nc1ccc(S(C)=O)c(F)c1 | CS(=O)c1ccc(NC(=O)C(=O)NCC2CCC(C)(C)CC2)cc1F | {
"plogp": {
"source": -3.86,
"target": 0.37,
"change": 4.23
},
"qed": {
"source": 0.63,
"target": 0.8,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.37,
"target": 0.97,
"change": 0.6
},
"mutagenicity": {
... | 4 | train | seen | CS(=O)c1ccc(NC(=O)C(=O)NCC2CCC(C)(C)CC2)cc1F | bbbp+plogp+qed |
mumoinstruct:train:6a0f35cedacfcbd4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CSc1ccc(NC(=O)C(=O)NC(C)CC[NH+](C)C)cn1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> CC(CC[NH+](C)C)NC(=O)C(=O)Nc1ccc(C(C)C)cc1 </SMILES> | {"source_smiles": "CSc1ccc(NC(=O)C(=O)NC(C)CC[NH+](C)C)cn1", "properties": {"plogp": {"source": -2.6, "target": -1.38, "change": 1.22}, "qed": {"source": 0.5, "target": 0.68, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.28, "target": 0.5, "change": 0.22}, "mutagenicity": ... | bbbp+plogp+qed | CSc1ccc(NC(=O)C(=O)NC(C)CC[NH+](C)C)cn1 | CC(CC[NH+](C)C)NC(=O)C(=O)Nc1ccc(C(C)C)cc1 | {
"plogp": {
"source": -2.6,
"target": -1.38,
"change": 1.22
},
"qed": {
"source": 0.5,
"target": 0.68,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.28,
"target": 0.5,
"change": 0.22
},
"mutagenicity": {
... | 0 | train | seen | CC(CC[NH+](C)C)NC(=O)C(=O)Nc1ccc(C(C)C)cc1 | bbbp+plogp+qed |
mumoinstruct:train:7768406edafe6d13 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(C(=O)Nc2ccccc2N2CCOCC2)cc1S(=O)(=O)N1CCOCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> COc1ccccc1C(=O)Nc1ccccc1N1CCOCC1 </SMILES> | {"source_smiles": "COc1ccc(C(=O)Nc2ccccc2N2CCOCC2)cc1S(=O)(=O)N1CCOCC1", "properties": {"plogp": {"source": 0.76, "target": 1.99, "change": 1.23}, "qed": {"source": 0.7, "target": 0.94, "change": 0.24}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.45, "target": 0.96, "change": 0.51}, "mut... | bbbp+plogp+qed | COc1ccc(C(=O)Nc2ccccc2N2CCOCC2)cc1S(=O)(=O)N1CCOCC1 | COc1ccccc1C(=O)Nc1ccccc1N1CCOCC1 | {
"plogp": {
"source": 0.76,
"target": 1.99,
"change": 1.23
},
"qed": {
"source": 0.7,
"target": 0.94,
"change": 0.24
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.45,
"target": 0.96,
"change": 0.51
},
"mutagenicity": {
... | 4 | train | seen | COc1ccccc1C(=O)Nc1ccccc1N1CCOCC1 | bbbp+plogp+qed |
mumoinstruct:train:d0a0df3316f186e0 | 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> COc1cccc(C(=O)NCC2CN(Cc3ccccc3)CCO2)c1OC </SMILES> | {"source_smiles": "COc1ccc(S(N)(=O)=O)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1", "properties": {"plogp": {"source": -0.27, "target": 0.81, "change": 1.08}, "qed": {"source": 0.69, "target": 0.81, "change": 0.12}, "drd2": {"source": 0.02, "target": 0.52, "change": 0.5}, "bbbp": {"source": 0.68, "target": 0.96, "change": 0.28}, "mu... | bbbp+plogp+qed | COc1ccc(S(N)(=O)=O)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 | COc1cccc(C(=O)NCC2CN(Cc3ccccc3)CCO2)c1OC | {
"plogp": {
"source": -0.27,
"target": 0.81,
"change": 1.08
},
"qed": {
"source": 0.69,
"target": 0.81,
"change": 0.12
},
"drd2": {
"source": 0.02,
"target": 0.52,
"change": 0.5
},
"bbbp": {
"source": 0.68,
"target": 0.96,
"change": 0.28
},
"mutagenicit... | 0 | train | seen | COc1cccc(C(=O)NCC2CN(Cc3ccccc3)CCO2)c1OC | bbbp+plogp+qed |
mumoinstruct:train:8b6b0f92664428d7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1noc(C)c1-n1c(C2CCC[NH+](C)C2)n[nH]c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> Cc1noc(C)c1-n1c(C2CCCC(C)C2)n[nH]c1=O </SMILES> | {"source_smiles": "Cc1noc(C)c1-n1c(C2CCC[NH+](C)C2)n[nH]c1=O", "properties": {"plogp": {"source": -3.91, "target": -0.49, "change": 3.42}, "qed": {"source": 0.78, "target": 0.91, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.18, "target": 0.89, "change": 0.71}, "mutageni... | bbbp+plogp+qed | Cc1noc(C)c1-n1c(C2CCC[NH+](C)C2)n[nH]c1=O | Cc1noc(C)c1-n1c(C2CCCC(C)C2)n[nH]c1=O | {
"plogp": {
"source": -3.91,
"target": -0.49,
"change": 3.42
},
"qed": {
"source": 0.78,
"target": 0.91,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.18,
"target": 0.89,
"change": 0.71
},
"mutagenicity... | 0 | train | seen | Cc1noc(C)c1-n1c(C2CCCC(C)C2)n[nH]c1=O | bbbp+plogp+qed |
mumoinstruct:train:79f9a5ea77059160 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NCCN1CC(Cc2cccc(N)n2)C(NCCCO)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should onl... | <SMILES> NCCN1CC(Cc2cccc(N)n2)C(NCCCc2ccccc2)C1 </SMILES> | {"source_smiles": "NCCN1CC(Cc2cccc(N)n2)C(NCCCO)C1", "properties": {"plogp": {"source": -2.53, "target": -0.62, "change": 1.91}, "qed": {"source": 0.48, "target": 0.6, "change": 0.12}, "drd2": {"source": 0.1, "target": 0.53, "change": 0.43}, "bbbp": {"source": 0.64, "target": 0.91, "change": 0.27}, "mutagenicity": {"so... | bbbp+plogp+qed | NCCN1CC(Cc2cccc(N)n2)C(NCCCO)C1 | NCCN1CC(Cc2cccc(N)n2)C(NCCCc2ccccc2)C1 | {
"plogp": {
"source": -2.53,
"target": -0.62,
"change": 1.91
},
"qed": {
"source": 0.48,
"target": 0.6,
"change": 0.12
},
"drd2": {
"source": 0.1,
"target": 0.53,
"change": 0.43
},
"bbbp": {
"source": 0.64,
"target": 0.91,
"change": 0.27
},
"mutagenicit... | 5 | train | seen | NCCN1CC(Cc2cccc(N)n2)C(NCCCc2ccccc2)C1 | bbbp+plogp+qed |
mumoinstruct:train:0de2bb3a0a0d293b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(COc1ccc(OCCNCC(O)COc2ccccc2)cc1)NCCCO </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> OC(CNCCOc1ccc(Cl)cc1)COc1ccccc1 </SMILES> | {"source_smiles": "O=C(COc1ccc(OCCNCC(O)COc2ccccc2)cc1)NCCCO", "properties": {"plogp": {"source": -0.23, "target": 1.39, "change": 1.62}, "qed": {"source": 0.32, "target": 0.7, "change": 0.38}, "drd2": {"source": 0.13, "target": 0.85, "change": 0.72}, "bbbp": {"source": 0.25, "target": 0.54, "change": 0.29}, "mutagenic... | bbbp+plogp+qed | O=C(COc1ccc(OCCNCC(O)COc2ccccc2)cc1)NCCCO | OC(CNCCOc1ccc(Cl)cc1)COc1ccccc1 | {
"plogp": {
"source": -0.23,
"target": 1.39,
"change": 1.62
},
"qed": {
"source": 0.32,
"target": 0.7,
"change": 0.38
},
"drd2": {
"source": 0.13,
"target": 0.85,
"change": 0.72
},
"bbbp": {
"source": 0.25,
"target": 0.54,
"change": 0.29
},
"mutagenicit... | 1 | train | seen | OC(CNCCOc1ccc(Cl)cc1)COc1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:f9018f6a24d2fb05 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CCC1=c2ccccc2=[NH+]C1)N1CCN(C(=O)CCC2=c3ccccc3=[NH+]C2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> O=C(CCC1=c2ccccc2=[NH+]C1)N1CCN(S(=O)(=O)c2cccs2)CC1 </SMILES> | {"source_smiles": "O=C(CCC1=c2ccccc2=[NH+]C1)N1CCN(C(=O)CCC2=c3ccccc3=[NH+]C2)CC1", "properties": {"plogp": {"source": -5.16, "target": -2.5, "change": 2.66}, "qed": {"source": 0.5, "target": 0.69, "change": 0.19}, "drd2": {"source": 0.03, "target": 0.0, "change": -0.03}, "bbbp": {"source": 0.58, "target": 0.87, "chang... | bbbp+plogp+qed | O=C(CCC1=c2ccccc2=[NH+]C1)N1CCN(C(=O)CCC2=c3ccccc3=[NH+]C2)CC1 | O=C(CCC1=c2ccccc2=[NH+]C1)N1CCN(S(=O)(=O)c2cccs2)CC1 | {
"plogp": {
"source": -5.16,
"target": -2.5,
"change": 2.66
},
"qed": {
"source": 0.5,
"target": 0.69,
"change": 0.19
},
"drd2": {
"source": 0.03,
"target": 0,
"change": -0.03
},
"bbbp": {
"source": 0.58,
"target": 0.87,
"change": 0.29
},
"mutagenicity"... | 0 | train | seen | O=C(CCC1=c2ccccc2=[NH+]C1)N1CCN(S(=O)(=O)c2cccs2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:6c51ab10dca17195 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc(C(O)Cn2ccnc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contai... | <SMILES> CC(C)(C)c1ccc(C(O)Cn2ccnc2)cc1 </SMILES> | {"source_smiles": "Oc1ccc(C(O)Cn2ccnc2)cc1", "properties": {"plogp": {"source": -0.11, "target": 1.02, "change": 1.13}, "qed": {"source": 0.79, "target": 0.9, "change": 0.11}, "drd2": {"source": 0.02, "target": 0.01, "change": -0.01}, "bbbp": {"source": 0.05, "target": 0.71, "change": 0.66}, "mutagenicity": {"source": ... | bbbp+plogp+qed | Oc1ccc(C(O)Cn2ccnc2)cc1 | CC(C)(C)c1ccc(C(O)Cn2ccnc2)cc1 | {
"plogp": {
"source": -0.11,
"target": 1.02,
"change": 1.13
},
"qed": {
"source": 0.79,
"target": 0.9,
"change": 0.11
},
"drd2": {
"source": 0.02,
"target": 0.01,
"change": -0.01
},
"bbbp": {
"source": 0.05,
"target": 0.71,
"change": 0.66
},
"mutagenici... | 2 | train | seen | CC(C)(C)c1ccc(C(O)Cn2ccnc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:72fce5555640ead8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)c1cccc(NC(=O)c2ccc(NS(=O)(=O)N(C)C)cc2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> CCc1ccc(C(=O)Nc2cccc(C(=O)OC)c2)cc1 </SMILES> | {"source_smiles": "COC(=O)c1cccc(NC(=O)c2ccc(NS(=O)(=O)N(C)C)cc2)c1", "properties": {"plogp": {"source": 1.16, "target": 2.62, "change": 1.46}, "qed": {"source": 0.75, "target": 0.88, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.72, "target": 0.93, "change": 0.21}, "mutag... | bbbp+plogp+qed | COC(=O)c1cccc(NC(=O)c2ccc(NS(=O)(=O)N(C)C)cc2)c1 | CCc1ccc(C(=O)Nc2cccc(C(=O)OC)c2)cc1 | {
"plogp": {
"source": 1.16,
"target": 2.62,
"change": 1.46
},
"qed": {
"source": 0.75,
"target": 0.88,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.72,
"target": 0.93,
"change": 0.21
},
"mutagenicity": {
... | 1 | train | seen | CCc1ccc(C(=O)Nc2cccc(C(=O)OC)c2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:433933095294ffa7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NS(=O)(=O)c1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)COC2=O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase Q... | <SMILES> CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1 </SMILES> | {"source_smiles": "CC(=O)NS(=O)(=O)c1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)COC2=O)cc1", "properties": {"plogp": {"source": 0.14, "target": 1.35, "change": 1.21}, "qed": {"source": 0.7, "target": 0.82, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.3, "target": 0.76, "change": 0.... | bbbp+plogp+qed | CC(=O)NS(=O)(=O)c1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)COC2=O)cc1 | CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1 | {
"plogp": {
"source": 0.14,
"target": 1.35,
"change": 1.21
},
"qed": {
"source": 0.7,
"target": 0.82,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.3,
"target": 0.76,
"change": 0.46
},
"mutagenicity": ... | 2 | train | seen | CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:ffa59e86f81bc3ad | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1cnnc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> Cn1cnnc1SCC(=O)Nc1ccc(Cl)cc1 </SMILES> | {"source_smiles": "Cn1cnnc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1", "properties": {"plogp": {"source": -0.11, "target": 1.38, "change": 1.49}, "qed": {"source": 0.71, "target": 0.87, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.74, "target": 0.96, "change": 0.22}, "mutagenic... | bbbp+plogp+qed | Cn1cnnc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 | Cn1cnnc1SCC(=O)Nc1ccc(Cl)cc1 | {
"plogp": {
"source": -0.11,
"target": 1.38,
"change": 1.49
},
"qed": {
"source": 0.71,
"target": 0.87,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.74,
"target": 0.96,
"change": 0.22
},
"mutagenicity": {
... | 5 | train | seen | Cn1cnnc1SCC(=O)Nc1ccc(Cl)cc1 | bbbp+plogp+qed |
mumoinstruct:train:6e64b5cc5fc15706 | 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(N3Cc4ccccc4C3)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": 0.69, "change": 2.37}, "qed": {"source": 0.77, "target": 0.9, "change": 0.13}, "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(N3Cc4ccccc4C3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.68,
"target": 0.69,
"change": 2.37
},
"qed": {
"source": 0.77,
"target": 0.9,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.36,
"target": 0.89,
"change": 0.53
},
"mutagenicity": {
... | 5 | train | seen | CC(=O)NCC1CN(c2ccc(N3Cc4ccccc4C3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:efd938f2b964ef30 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CC(C[NH3+])(N2CC[NH+]3CCCC3C2)CCO1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> CC1CC(Cc2cccc(Br)c2)(N2CC[NH+]3CCCC3C2)CCO1 </SMILES> | {"source_smiles": "CC1CC(C[NH3+])(N2CC[NH+]3CCCC3C2)CCO1", "properties": {"plogp": {"source": -6.2, "target": -2.31, "change": 3.89}, "qed": {"source": 0.63, "target": 0.85, "change": 0.22}, "drd2": {"source": 0.01, "target": 0.18, "change": 0.17}, "bbbp": {"source": 0.49, "target": 0.83, "change": 0.34}, "mutagenicity... | bbbp+plogp+qed | CC1CC(C[NH3+])(N2CC[NH+]3CCCC3C2)CCO1 | CC1CC(Cc2cccc(Br)c2)(N2CC[NH+]3CCCC3C2)CCO1 | {
"plogp": {
"source": -6.2,
"target": -2.31,
"change": 3.89
},
"qed": {
"source": 0.63,
"target": 0.85,
"change": 0.22
},
"drd2": {
"source": 0.01,
"target": 0.18,
"change": 0.17
},
"bbbp": {
"source": 0.49,
"target": 0.83,
"change": 0.34
},
"mutagenici... | 5 | train | seen | CC1CC(Cc2cccc(Br)c2)(N2CC[NH+]3CCCC3C2)CCO1 | bbbp+plogp+qed |
mumoinstruct:train:6e3a2830a40b070d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1=NC(CC(C)C)C(=O)N(CC(=O)N2CCNCC2)c2cc(C(=O)O)ccc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> CC1=NC(CC(C)C)C(=O)N(CC(C)C)c2cc(C(=O)O)ccc21 </SMILES> | {"source_smiles": "CC1=NC(CC(C)C)C(=O)N(CC(=O)N2CCNCC2)c2cc(C(=O)O)ccc21", "properties": {"plogp": {"source": -4.28, "target": -2.61, "change": 1.67}, "qed": {"source": 0.78, "target": 0.9, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.6, "target": 0.91, "change": 0.31}, "... | bbbp+plogp+qed | CC1=NC(CC(C)C)C(=O)N(CC(=O)N2CCNCC2)c2cc(C(=O)O)ccc21 | CC1=NC(CC(C)C)C(=O)N(CC(C)C)c2cc(C(=O)O)ccc21 | {
"plogp": {
"source": -4.28,
"target": -2.61,
"change": 1.67
},
"qed": {
"source": 0.78,
"target": 0.9,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.6,
"target": 0.91,
"change": 0.31
},
"mutagenicity": {
... | 5 | train | seen | CC1=NC(CC(C)C)C(=O)N(CC(C)C)c2cc(C(=O)O)ccc21 | bbbp+plogp+qed |
mumoinstruct:train:9ae072cd6e3d7ffe | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1(O)CN(S(=O)(=O)c2ccc3c(C(=O)NCC(O)CN4CCC(Oc5ccc(Cl)c(Cl)c5)CC4)c[nH]c(=O)c3c2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penal... | <SMILES> O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(F)ccc12 </SMILES> | {"source_smiles": "CC1(O)CN(S(=O)(=O)c2ccc3c(C(=O)NCC(O)CN4CCC(Oc5ccc(Cl)c(Cl)c5)CC4)c[nH]c(=O)c3c2)C1", "properties": {"plogp": {"source": -0.44, "target": 1.01, "change": 1.45}, "qed": {"source": 0.28, "target": 0.45, "change": 0.17}, "drd2": {"source": 0.19, "target": 0.91, "change": 0.72}, "bbbp": {"source": 0.17, ... | bbbp+plogp+qed | CC1(O)CN(S(=O)(=O)c2ccc3c(C(=O)NCC(O)CN4CCC(Oc5ccc(Cl)c(Cl)c5)CC4)c[nH]c(=O)c3c2)C1 | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(F)ccc12 | {
"plogp": {
"source": -0.44,
"target": 1.01,
"change": 1.45
},
"qed": {
"source": 0.28,
"target": 0.45,
"change": 0.17
},
"drd2": {
"source": 0.19,
"target": 0.91,
"change": 0.72
},
"bbbp": {
"source": 0.17,
"target": 0.6,
"change": 0.43
},
"mutagenicit... | 5 | train | seen | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(F)ccc12 | bbbp+plogp+qed |
mumoinstruct:train:876a08e3873abf9b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NC(C)c1ccc(OC2CCN(c3nc(N4CCC(C)(O)C4)ncc3F)C2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> CC(=O)NC(C)c1ccc(OC2CCN(c3nc(N(C)C)ccc3F)C2)cc1 </SMILES> | {"source_smiles": "CC(=O)NC(C)c1ccc(OC2CCN(c3nc(N4CCC(C)(O)C4)ncc3F)C2)cc1", "properties": {"plogp": {"source": -0.61, "target": 0.49, "change": 1.1}, "qed": {"source": 0.71, "target": 0.83, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.55, "target": 0.84, "change": 0.2... | bbbp+plogp+qed | CC(=O)NC(C)c1ccc(OC2CCN(c3nc(N4CCC(C)(O)C4)ncc3F)C2)cc1 | CC(=O)NC(C)c1ccc(OC2CCN(c3nc(N(C)C)ccc3F)C2)cc1 | {
"plogp": {
"source": -0.61,
"target": 0.49,
"change": 1.1
},
"qed": {
"source": 0.71,
"target": 0.83,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.55,
"target": 0.84,
"change": 0.29
},
"mutagenicity"... | 0 | train | seen | CC(=O)NC(C)c1ccc(OC2CCN(c3nc(N(C)C)ccc3F)C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:a10d84f6e6d4fbeb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CC[NH+](CCCCNC(=O)N2CCN(C(=O)C3CCCCC3)CC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> CCCCNC(=O)N1CCN(C(=O)C2CCCCC2)CC1 </SMILES> | {"source_smiles": "CC1CC[NH+](CCCCNC(=O)N2CCN(C(=O)C3CCCCC3)CC2)CC1", "properties": {"plogp": {"source": -0.77, "target": 1.35, "change": 2.12}, "qed": {"source": 0.67, "target": 0.81, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.64, "target": 0.99, "change": 0.35}, "m... | bbbp+plogp+qed | CC1CC[NH+](CCCCNC(=O)N2CCN(C(=O)C3CCCCC3)CC2)CC1 | CCCCNC(=O)N1CCN(C(=O)C2CCCCC2)CC1 | {
"plogp": {
"source": -0.77,
"target": 1.35,
"change": 2.12
},
"qed": {
"source": 0.67,
"target": 0.81,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.64,
"target": 0.99,
"change": 0.35
},
"mutagenicity... | 1 | train | seen | CCCCNC(=O)N1CCN(C(=O)C2CCCCC2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:e73d1bb253497008 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(O)cc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 </SMILES> | {"source_smiles": "Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(O)cc2)cc1", "properties": {"plogp": {"source": 1.55, "target": 2.62, "change": 1.07}, "qed": {"source": 0.76, "target": 0.88, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.28, "target": 0.58, "change": 0.3}, "mutagenicity": {... | bbbp+plogp+qed | Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(O)cc2)cc1 | Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 | {
"plogp": {
"source": 1.55,
"target": 2.62,
"change": 1.07
},
"qed": {
"source": 0.76,
"target": 0.88,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.28,
"target": 0.58,
"change": 0.3
},
"mutagenicity": {
... | 1 | train | seen | Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:6ab9c46b89a89e66 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCNS3(=O)=O)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CC(=O)NCC1CN(c2ccc(N3Cc4ccccc4C3=O)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCNS3(=O)=O)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -2.04, "target": 0.36, "change": 2.4}, "qed": {"source": 0.77, "target": 0.88, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.53, "target": 0.8, "change": 0.27}, "mutagen... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCNS3(=O)=O)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3Cc4ccccc4C3=O)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -2.04,
"target": 0.36,
"change": 2.4
},
"qed": {
"source": 0.77,
"target": 0.88,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.53,
"target": 0.8,
"change": 0.27
},
"mutagenicity": {
... | 5 | train | seen | CC(=O)NCC1CN(c2ccc(N3Cc4ccccc4C3=O)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:fa7ab0fad706e3b4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+]1CCN(C(C)CNC(=O)COc2ccccc2C#N)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> CC1CCCN(C(C)CNC(=O)COc2ccccc2C#N)C1 </SMILES> | {"source_smiles": "CC[NH+]1CCN(C(C)CNC(=O)COc2ccccc2C#N)CC1", "properties": {"plogp": {"source": -2.66, "target": 0.15, "change": 2.81}, "qed": {"source": 0.72, "target": 0.87, "change": 0.15}, "drd2": {"source": 0.02, "target": 0.03, "change": 0.01}, "bbbp": {"source": 0.48, "target": 0.99, "change": 0.51}, "mutagenic... | bbbp+plogp+qed | CC[NH+]1CCN(C(C)CNC(=O)COc2ccccc2C#N)CC1 | CC1CCCN(C(C)CNC(=O)COc2ccccc2C#N)C1 | {
"plogp": {
"source": -2.66,
"target": 0.15,
"change": 2.81
},
"qed": {
"source": 0.72,
"target": 0.87,
"change": 0.15
},
"drd2": {
"source": 0.02,
"target": 0.03,
"change": 0.01
},
"bbbp": {
"source": 0.48,
"target": 0.99,
"change": 0.51
},
"mutagenici... | 0 | train | seen | CC1CCCN(C(C)CNC(=O)COc2ccccc2C#N)C1 | bbbp+plogp+qed |
mumoinstruct:train:81aaf78685b3d590 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+](CC(=O)[O-])C1CCN(C)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only ... | <SMILES> CC[NH+](CC(=O)NC(C)C)C1CCN(C)C1 </SMILES> | {"source_smiles": "CC[NH+](CC(=O)[O-])C1CCN(C)C1", "properties": {"plogp": {"source": -6.24, "target": -3.99, "change": 2.25}, "qed": {"source": 0.52, "target": 0.64, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.26, "target": 0.75, "change": 0.49}, "mutagenicity": {"sou... | bbbp+plogp+qed | CC[NH+](CC(=O)[O-])C1CCN(C)C1 | CC[NH+](CC(=O)NC(C)C)C1CCN(C)C1 | {
"plogp": {
"source": -6.24,
"target": -3.99,
"change": 2.25
},
"qed": {
"source": 0.52,
"target": 0.64,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.26,
"target": 0.75,
"change": 0.49
},
"mutagenicity... | 1 | train | seen | CC[NH+](CC(=O)NC(C)C)C1CCN(C)C1 | bbbp+plogp+qed |
mumoinstruct:train:d90418f6b1d66288 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1cnccc1Oc1ccncc1S(N)(=O)=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> NS(=O)(=O)c1cnccc1Oc1cccc(Cl)c1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1cnccc1Oc1ccncc1S(N)(=O)=O", "properties": {"plogp": {"source": -1.33, "target": 1.08, "change": 2.41}, "qed": {"source": 0.77, "target": 0.94, "change": 0.17}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.34, "target": 0.79, "change": 0.45}, "mutagenicity... | bbbp+plogp+qed | NS(=O)(=O)c1cnccc1Oc1ccncc1S(N)(=O)=O | NS(=O)(=O)c1cnccc1Oc1cccc(Cl)c1 | {
"plogp": {
"source": -1.33,
"target": 1.08,
"change": 2.41
},
"qed": {
"source": 0.77,
"target": 0.94,
"change": 0.17
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.34,
"target": 0.79,
"change": 0.45
},
"mutagenicity... | 5 | train | seen | NS(=O)(=O)c1cnccc1Oc1cccc(Cl)c1 | bbbp+plogp+qed |
mumoinstruct:train:b73567bdc8ae0472 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)CC2)cc1C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QE... | <SMILES> Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C)c(C)c3)CC2)cc1 </SMILES> | {"source_smiles": "Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)CC2)cc1C", "properties": {"plogp": {"source": 1.23, "target": 2.45, "change": 1.22}, "qed": {"source": 0.76, "target": 0.87, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.71, "target": 0.92, "change": 0.21... | bbbp+plogp+qed | Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)CC2)cc1C | Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C)c(C)c3)CC2)cc1 | {
"plogp": {
"source": 1.23,
"target": 2.45,
"change": 1.22
},
"qed": {
"source": 0.76,
"target": 0.87,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.71,
"target": 0.92,
"change": 0.21
},
"mutagenicity": {
... | 5 | train | seen | Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C)c(C)c3)CC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:652f3f5a5ae5541e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COCC[NH2+]Cc1cc(=O)[nH]c(C2CSCCS2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> O=c1cc(CCl)nc(C2CSCCS2)[nH]1 </SMILES> | {"source_smiles": "COCC[NH2+]Cc1cc(=O)[nH]c(C2CSCCS2)n1", "properties": {"plogp": {"source": -3.67, "target": -1.35, "change": 2.32}, "qed": {"source": 0.72, "target": 0.83, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.41, "target": 0.91, "change": 0.5}, "mutagenicity": {... | bbbp+plogp+qed | COCC[NH2+]Cc1cc(=O)[nH]c(C2CSCCS2)n1 | O=c1cc(CCl)nc(C2CSCCS2)[nH]1 | {
"plogp": {
"source": -3.67,
"target": -1.35,
"change": 2.32
},
"qed": {
"source": 0.72,
"target": 0.83,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.41,
"target": 0.91,
"change": 0.5
},
"mutagenicity": {
... | 0 | train | seen | O=c1cc(CCl)nc(C2CSCCS2)[nH]1 | bbbp+plogp+qed |
mumoinstruct:train:575375c584156688 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CC[NH+](CCCNC(=O)NC2CCCN(S(C)(=O)=O)C2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CCC(C)CCCNC(=O)NC1CCCN(S(C)(=O)=O)C1 </SMILES> | {"source_smiles": "CC1CC[NH+](CCCNC(=O)NC2CCCN(S(C)(=O)=O)C2)CC1", "properties": {"plogp": {"source": -3.13, "target": -0.42, "change": 2.71}, "qed": {"source": 0.55, "target": 0.7, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.59, "target": 0.99, "change": 0.4}, "mutageni... | bbbp+plogp+qed | CC1CC[NH+](CCCNC(=O)NC2CCCN(S(C)(=O)=O)C2)CC1 | CCC(C)CCCNC(=O)NC1CCCN(S(C)(=O)=O)C1 | {
"plogp": {
"source": -3.13,
"target": -0.42,
"change": 2.71
},
"qed": {
"source": 0.55,
"target": 0.7,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.59,
"target": 0.99,
"change": 0.4
},
"mutagenicity": {
... | 0 | train | seen | CCC(C)CCCNC(=O)NC1CCCN(S(C)(=O)=O)C1 | bbbp+plogp+qed |
mumoinstruct:train:e50d0a938f5fed82 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(O)c(-c2csc(NC(=O)CN3CCN(C)CC3)n2)c(=O)o1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> Cc1ccc(-c2csc(NC(=O)CN3CCN(C)CC3)n2)cc1 </SMILES> | {"source_smiles": "Cc1cc(O)c(-c2csc(NC(=O)CN3CCN(C)CC3)n2)c(=O)o1", "properties": {"plogp": {"source": -0.21, "target": 1.44, "change": 1.65}, "qed": {"source": 0.83, "target": 0.93, "change": 0.1}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.65, "target": 0.97, "change": 0.32}, "mutagen... | bbbp+plogp+qed | Cc1cc(O)c(-c2csc(NC(=O)CN3CCN(C)CC3)n2)c(=O)o1 | Cc1ccc(-c2csc(NC(=O)CN3CCN(C)CC3)n2)cc1 | {
"plogp": {
"source": -0.21,
"target": 1.44,
"change": 1.65
},
"qed": {
"source": 0.83,
"target": 0.93,
"change": 0.1
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.65,
"target": 0.97,
"change": 0.32
},
"mutagenicity": {
... | 1 | train | seen | Cc1ccc(-c2csc(NC(=O)CN3CCN(C)CC3)n2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:5e30de0674fdf554 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(S(N)(=O)=O)nc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(F)cc2)cc1 </SMILES> | {"source_smiles": "Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(S(N)(=O)=O)nc2)cc1", "properties": {"plogp": {"source": -0.16, "target": 1.95, "change": 2.11}, "qed": {"source": 0.72, "target": 0.92, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.41, "target": 0.68, "change": 0.27}, "mutage... | bbbp+plogp+qed | Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(S(N)(=O)=O)nc2)cc1 | Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(F)cc2)cc1 | {
"plogp": {
"source": -0.16,
"target": 1.95,
"change": 2.11
},
"qed": {
"source": 0.72,
"target": 0.92,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.41,
"target": 0.68,
"change": 0.27
},
"mutagenicity": {
... | 2 | train | seen | Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(F)cc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:933f64c5794d6a88 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)CC(=O)Nc1cccc(CNC(=O)Nc2cccc(F)c2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> O=C(CNC(=O)NCc1ccccc1)Nc1cccc(F)c1 </SMILES> | {"source_smiles": "C[NH+](C)CC(=O)Nc1cccc(CNC(=O)Nc2cccc(F)c2)c1", "properties": {"plogp": {"source": -0.19, "target": 1.73, "change": 1.92}, "qed": {"source": 0.64, "target": 0.79, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.61, "target": 0.97, "change": 0.36}, "mutagen... | bbbp+plogp+qed | C[NH+](C)CC(=O)Nc1cccc(CNC(=O)Nc2cccc(F)c2)c1 | O=C(CNC(=O)NCc1ccccc1)Nc1cccc(F)c1 | {
"plogp": {
"source": -0.19,
"target": 1.73,
"change": 1.92
},
"qed": {
"source": 0.64,
"target": 0.79,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.61,
"target": 0.97,
"change": 0.36
},
"mutagenicity": {
... | 1 | train | seen | O=C(CNC(=O)NCc1ccccc1)Nc1cccc(F)c1 | bbbp+plogp+qed |
mumoinstruct:train:a2e6328bd3dd62a3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(NC(=O)N1CCN(C(=O)c2ccc(O)cc2)CC1)C(C)(C)C[NH+](C)C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> CC(NC(=O)N1CCN(C(=O)c2ccc(O)cc2)CC1)C(C)(C)C(C)(C)C </SMILES> | {"source_smiles": "CC(NC(=O)N1CCN(C(=O)c2ccc(O)cc2)CC1)C(C)(C)C[NH+](C)C", "properties": {"plogp": {"source": -1.78, "target": 0.98, "change": 2.76}, "qed": {"source": 0.7, "target": 0.85, "change": 0.15}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.2, "target": 0.83, "change": 0.63}, ... | bbbp+plogp+qed | CC(NC(=O)N1CCN(C(=O)c2ccc(O)cc2)CC1)C(C)(C)C[NH+](C)C | CC(NC(=O)N1CCN(C(=O)c2ccc(O)cc2)CC1)C(C)(C)C(C)(C)C | {
"plogp": {
"source": -1.78,
"target": 0.98,
"change": 2.76
},
"qed": {
"source": 0.7,
"target": 0.85,
"change": 0.15
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.2,
"target": 0.83,
"change": 0.63
},
"mutagenicity": ... | 4 | train | seen | CC(NC(=O)N1CCN(C(=O)c2ccc(O)cc2)CC1)C(C)(C)C(C)(C)C | bbbp+plogp+qed |
mumoinstruct:train:4443e02115dc89a7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH2+]C(C)CC1CCCCC[NH2+]1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only co... | <SMILES> CC1CCC(C[NH2+]C(C)CC2CCCCC[NH2+]2)CC1 </SMILES> | {"source_smiles": "CC[NH2+]C(C)CC1CCCCC[NH2+]1", "properties": {"plogp": {"source": -8.46, "target": -6.31, "change": 2.15}, "qed": {"source": 0.61, "target": 0.76, "change": 0.15}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.43, "target": 0.76, "change": 0.33}, "mutagenicity": {"sourc... | bbbp+plogp+qed | CC[NH2+]C(C)CC1CCCCC[NH2+]1 | CC1CCC(C[NH2+]C(C)CC2CCCCC[NH2+]2)CC1 | {
"plogp": {
"source": -8.46,
"target": -6.31,
"change": 2.15
},
"qed": {
"source": 0.61,
"target": 0.76,
"change": 0.15
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.43,
"target": 0.76,
"change": 0.33
},
"mutagenicity... | 5 | train | seen | CC1CCC(C[NH2+]C(C)CC2CCCCC[NH2+]2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:4e7dcb0316574e33 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cccc2c(C(=O)[O-])cc(=O)[nH]c12 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should o... | <SMILES> CCCNC(=O)c1cc(=O)[nH]c2c(C)cccc12 </SMILES> | {"source_smiles": "Cc1cccc2c(C(=O)[O-])cc(=O)[nH]c12", "properties": {"plogp": {"source": -0.95, "target": 1.1, "change": 2.05}, "qed": {"source": 0.72, "target": 0.87, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.52, "target": 0.93, "change": 0.41}, "mutagenicity": {"sou... | bbbp+plogp+qed | Cc1cccc2c(C(=O)[O-])cc(=O)[nH]c12 | CCCNC(=O)c1cc(=O)[nH]c2c(C)cccc12 | {
"plogp": {
"source": -0.95,
"target": 1.1,
"change": 2.05
},
"qed": {
"source": 0.72,
"target": 0.87,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.52,
"target": 0.93,
"change": 0.41
},
"mutagenicity": {
... | 0 | train | seen | CCCNC(=O)c1cc(=O)[nH]c2c(C)cccc12 | bbbp+plogp+qed |
mumoinstruct:train:5328c6d4088e22ca | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(N2CCN(C(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> COc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)cc1 </SMILES> | {"source_smiles": "COc1ccc(N2CCN(C(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)cc1", "properties": {"plogp": {"source": 1.05, "target": 2.33, "change": 1.28}, "qed": {"source": 0.83, "target": 0.95, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.65, "target": 0.97, "change": 0.32}, "mutag... | bbbp+plogp+qed | COc1ccc(N2CCN(C(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)cc1 | COc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)cc1 | {
"plogp": {
"source": 1.05,
"target": 2.33,
"change": 1.28
},
"qed": {
"source": 0.83,
"target": 0.95,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.65,
"target": 0.97,
"change": 0.32
},
"mutagenicity": {
... | 2 | train | seen | COc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:38acf6431dbfe463 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNC(=O)CCc1ccc(CCNC(=O)c2cc(Cl)ccc2OC)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> COc1ccc(Cl)cc1C(=O)NCCc1ccc(C(F)(F)F)cc1 </SMILES> | {"source_smiles": "CNC(=O)CCc1ccc(CCNC(=O)c2cc(Cl)ccc2OC)cc1", "properties": {"plogp": {"source": 1.97, "target": 2.98, "change": 1.01}, "qed": {"source": 0.75, "target": 0.86, "change": 0.11}, "drd2": {"source": 0.06, "target": 0.02, "change": -0.04}, "bbbp": {"source": 0.65, "target": 0.96, "change": 0.31}, "mutageni... | bbbp+plogp+qed | CNC(=O)CCc1ccc(CCNC(=O)c2cc(Cl)ccc2OC)cc1 | COc1ccc(Cl)cc1C(=O)NCCc1ccc(C(F)(F)F)cc1 | {
"plogp": {
"source": 1.97,
"target": 2.98,
"change": 1.01
},
"qed": {
"source": 0.75,
"target": 0.86,
"change": 0.11
},
"drd2": {
"source": 0.06,
"target": 0.02,
"change": -0.04
},
"bbbp": {
"source": 0.65,
"target": 0.96,
"change": 0.31
},
"mutagenici... | 1 | train | seen | COc1ccc(Cl)cc1C(=O)NCCc1ccc(C(F)(F)F)cc1 | bbbp+plogp+qed |
mumoinstruct:train:7e584e6003b6a749 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COCC(C)[NH+]1CCC(n2nccc2NC(=O)c2ccc3c(c2)OCO3)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> O=C(Nc1ccnn1C1CCCC1)c1ccc2c(c1)OCO2 </SMILES> | {"source_smiles": "COCC(C)[NH+]1CCC(n2nccc2NC(=O)c2ccc3c(c2)OCO3)CC1", "properties": {"plogp": {"source": -1.76, "target": 1.55, "change": 3.31}, "qed": {"source": 0.78, "target": 0.95, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.67, "target": 0.97, "change": 0.3}, "muta... | bbbp+plogp+qed | COCC(C)[NH+]1CCC(n2nccc2NC(=O)c2ccc3c(c2)OCO3)CC1 | O=C(Nc1ccnn1C1CCCC1)c1ccc2c(c1)OCO2 | {
"plogp": {
"source": -1.76,
"target": 1.55,
"change": 3.31
},
"qed": {
"source": 0.78,
"target": 0.95,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.67,
"target": 0.97,
"change": 0.3
},
"mutagenicity": {
... | 0 | train | seen | O=C(Nc1ccnn1C1CCCC1)c1ccc2c(c1)OCO2 | bbbp+plogp+qed |
mumoinstruct:train:0dfe2d75e5dcd4f0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)CCN1CC(C(=O)Nc2ccccc2OC(C)(C)C)CC1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CCCN1CC(C(=O)Nc2ccccc2OC(C)(C)C)CC1=O </SMILES> | {"source_smiles": "C[NH+](C)CCN1CC(C(=O)Nc2ccccc2OC(C)(C)C)CC1=O", "properties": {"plogp": {"source": -1.51, "target": 1.16, "change": 2.67}, "qed": {"source": 0.8, "target": 0.91, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.66, "target": 0.97, "change": 0.31}, "mutageni... | bbbp+plogp+qed | C[NH+](C)CCN1CC(C(=O)Nc2ccccc2OC(C)(C)C)CC1=O | CCCN1CC(C(=O)Nc2ccccc2OC(C)(C)C)CC1=O | {
"plogp": {
"source": -1.51,
"target": 1.16,
"change": 2.67
},
"qed": {
"source": 0.8,
"target": 0.91,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.66,
"target": 0.97,
"change": 0.31
},
"mutagenicity": {
... | 5 | train | seen | CCCN1CC(C(=O)Nc2ccccc2OC(C)(C)C)CC1=O | bbbp+plogp+qed |
mumoinstruct:train:0ad07a5862fa4c6d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C=CC[NH2+]CC(=O)N1CCCC1C(=O)[O-] </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> C=CC[NH2+]CC(=O)N1CCCC(C)C1C </SMILES> | {"source_smiles": "C=CC[NH2+]CC(=O)N1CCCC1C(=O)[O-]", "properties": {"plogp": {"source": -5.27, "target": -3.05, "change": 2.22}, "qed": {"source": 0.4, "target": 0.53, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.69, "target": 0.99, "change": 0.3}, "mutagenicity": {"sour... | bbbp+plogp+qed | C=CC[NH2+]CC(=O)N1CCCC1C(=O)[O-] | C=CC[NH2+]CC(=O)N1CCCC(C)C1C | {
"plogp": {
"source": -5.27,
"target": -3.05,
"change": 2.22
},
"qed": {
"source": 0.4,
"target": 0.53,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.69,
"target": 0.99,
"change": 0.3
},
"mutagenicity": {
... | 4 | train | seen | C=CC[NH2+]CC(=O)N1CCCC(C)C1C | bbbp+plogp+qed |
mumoinstruct:train:0c9894d8b2ea8454 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+]1CCN(C(=O)NCc2ccc(N3CCOC(C)C3)[nH+]c2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> CC1CCN(C(=O)NCc2ccc(N3CCOC(C)C3)[nH+]c2)C(C)C1 </SMILES> | {"source_smiles": "CC[NH+]1CCN(C(=O)NCc2ccc(N3CCOC(C)C3)[nH+]c2)CC1", "properties": {"plogp": {"source": -4.23, "target": -1.62, "change": 2.61}, "qed": {"source": 0.74, "target": 0.91, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.16, "target": 0.91, "change": 0.75}, "mut... | bbbp+plogp+qed | CC[NH+]1CCN(C(=O)NCc2ccc(N3CCOC(C)C3)[nH+]c2)CC1 | CC1CCN(C(=O)NCc2ccc(N3CCOC(C)C3)[nH+]c2)C(C)C1 | {
"plogp": {
"source": -4.23,
"target": -1.62,
"change": 2.61
},
"qed": {
"source": 0.74,
"target": 0.91,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.16,
"target": 0.91,
"change": 0.75
},
"mutagenicity": {
... | 4 | train | seen | CC1CCN(C(=O)NCc2ccc(N3CCOC(C)C3)[nH+]c2)C(C)C1 | bbbp+plogp+qed |
mumoinstruct:train:f1b128dedc74c44a | 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> CCC(=O)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": -20.36, "change": 1.04}, "qed": {"source": 0.29, "target": 0.72, "change": 0.43}, "drd2": {"source": 0.02, "target": 0.32, "change": 0.3}, "bbbp": {"source": 0.62, "target": 0.9, "... | bbbp+plogp+qed | CCOC(=O)C=CC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | CCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -21.4,
"target": -20.36,
"change": 1.04
},
"qed": {
"source": 0.29,
"target": 0.72,
"change": 0.43
},
"drd2": {
"source": 0.02,
"target": 0.32,
"change": 0.3
},
"bbbp": {
"source": 0.62,
"target": 0.9,
"change": 0.28
},
"mutagenici... | 1 | train | seen | CCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | bbbp+plogp+qed |
mumoinstruct:train:5142bb3403ce2b06 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNC(=O)c1ccc(Cl)c(NC(=O)C(C[NH3+])CC(C)C)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> CCCC(C)C(=O)Nc1cc(C(=O)NC)ccc1Cl </SMILES> | {"source_smiles": "CNC(=O)c1ccc(Cl)c(NC(=O)C(C[NH3+])CC(C)C)c1", "properties": {"plogp": {"source": -0.46, "target": 1.49, "change": 1.95}, "qed": {"source": 0.74, "target": 0.87, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.72, "target": 0.94, "change": 0.22}, "mutagenic... | bbbp+plogp+qed | CNC(=O)c1ccc(Cl)c(NC(=O)C(C[NH3+])CC(C)C)c1 | CCCC(C)C(=O)Nc1cc(C(=O)NC)ccc1Cl | {
"plogp": {
"source": -0.46,
"target": 1.49,
"change": 1.95
},
"qed": {
"source": 0.74,
"target": 0.87,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.72,
"target": 0.94,
"change": 0.22
},
"mutagenicity": {
... | 5 | train | seen | CCCC(C)C(=O)Nc1cc(C(=O)NC)ccc1Cl | bbbp+plogp+qed |
mumoinstruct:train:09c86293fc703498 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C#CCN(CC(=O)[O-])C(C)c1ccc(C#N)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> C#CCN(CC(=O)Nc1cccc(C)c1)C(C)c1ccc(C#N)cc1 </SMILES> | {"source_smiles": "C#CCN(CC(=O)[O-])C(C)c1ccc(C#N)cc1", "properties": {"plogp": {"source": -1.96, "target": 1.15, "change": 3.11}, "qed": {"source": 0.7, "target": 0.82, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.45, "target": 0.89, "change": 0.44}, "mutagenicity": {"so... | bbbp+plogp+qed | C#CCN(CC(=O)[O-])C(C)c1ccc(C#N)cc1 | C#CCN(CC(=O)Nc1cccc(C)c1)C(C)c1ccc(C#N)cc1 | {
"plogp": {
"source": -1.96,
"target": 1.15,
"change": 3.11
},
"qed": {
"source": 0.7,
"target": 0.82,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.45,
"target": 0.89,
"change": 0.44
},
"mutagenicity": {
... | 4 | train | seen | C#CCN(CC(=O)Nc1cccc(C)c1)C(C)c1ccc(C#N)cc1 | bbbp+plogp+qed |
mumoinstruct:train:f47fac39b0b8e248 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(C(C)NC(=O)c2cc(C[NH+]3CCC(O)CC3)on2)cn1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> CCC(O)Cc1cc(C(=O)NC(C)c2ccc(C)nc2)no1 </SMILES> | {"source_smiles": "Cc1ccc(C(C)NC(=O)c2cc(C[NH+]3CCC(O)CC3)on2)cn1", "properties": {"plogp": {"source": -2.44, "target": -0.2, "change": 2.24}, "qed": {"source": 0.73, "target": 0.85, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.12, "target": 0.7, "change": 0.58}, "mutagen... | bbbp+plogp+qed | Cc1ccc(C(C)NC(=O)c2cc(C[NH+]3CCC(O)CC3)on2)cn1 | CCC(O)Cc1cc(C(=O)NC(C)c2ccc(C)nc2)no1 | {
"plogp": {
"source": -2.44,
"target": -0.2,
"change": 2.24
},
"qed": {
"source": 0.73,
"target": 0.85,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.12,
"target": 0.7,
"change": 0.58
},
"mutagenicity": {
... | 5 | train | seen | CCC(O)Cc1cc(C(=O)NC(C)c2ccc(C)nc2)no1 | bbbp+plogp+qed |
mumoinstruct:train:3e1425ac4df6a1d1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(CN2CC(C(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)CC2=O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> Cc1ccc(CN2CC(C(=O)N3CC=C(c4ccccc4)CC3)CC2=O)cc1 </SMILES> | {"source_smiles": "Cc1ccc(CN2CC(C(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)CC2=O)cc1", "properties": {"plogp": {"source": 0.39, "target": 1.5, "change": 1.11}, "qed": {"source": 0.71, "target": 0.82, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.7, "target": 0.94, "change": 0.24}, "... | bbbp+plogp+qed | Cc1ccc(CN2CC(C(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)CC2=O)cc1 | Cc1ccc(CN2CC(C(=O)N3CC=C(c4ccccc4)CC3)CC2=O)cc1 | {
"plogp": {
"source": 0.39,
"target": 1.5,
"change": 1.11
},
"qed": {
"source": 0.71,
"target": 0.82,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.7,
"target": 0.94,
"change": 0.24
},
"mutagenicity": {
"... | 0 | train | seen | Cc1ccc(CN2CC(C(=O)N3CC=C(c4ccccc4)CC3)CC2=O)cc1 | bbbp+plogp+qed |
mumoinstruct:train:0257d4226b0af777 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=c1[nH]nc2ccc(NCC3CC(O)C[NH+]3Cc3ccccc3)nn12 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> OC1CC(CNc2ccc3nnc(C4CC4)n3n2)[NH+](Cc2ccccc2)C1 </SMILES> | {"source_smiles": "O=c1[nH]nc2ccc(NCC3CC(O)C[NH+]3Cc3ccccc3)nn12", "properties": {"plogp": {"source": -3.98, "target": -2.8, "change": 1.18}, "qed": {"source": 0.48, "target": 0.6, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.26, "target": 0.58, "change": 0.32}, "mutage... | bbbp+plogp+qed | O=c1[nH]nc2ccc(NCC3CC(O)C[NH+]3Cc3ccccc3)nn12 | OC1CC(CNc2ccc3nnc(C4CC4)n3n2)[NH+](Cc2ccccc2)C1 | {
"plogp": {
"source": -3.98,
"target": -2.8,
"change": 1.18
},
"qed": {
"source": 0.48,
"target": 0.6,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.26,
"target": 0.58,
"change": 0.32
},
"mutagenicity":... | 2 | train | seen | OC1CC(CNc2ccc3nnc(C4CC4)n3n2)[NH+](Cc2ccccc2)C1 | bbbp+plogp+qed |
mumoinstruct:train:e52ae24641959cfa | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1noc(C)c1CSc1ncccc1C(=O)Nc1ccnn1C(C)c1ccncc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> Cc1noc(C)c1CSc1ncccc1C(=O)Nc1ccnn1C1CCCCC1 </SMILES> | {"source_smiles": "Cc1noc(C)c1CSc1ncccc1C(=O)Nc1ccnn1C(C)c1ccncc1", "properties": {"plogp": {"source": 1.41, "target": 2.45, "change": 1.04}, "qed": {"source": 0.43, "target": 0.58, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.5, "target": 0.83, "change": 0.33}, "mutageni... | bbbp+plogp+qed | Cc1noc(C)c1CSc1ncccc1C(=O)Nc1ccnn1C(C)c1ccncc1 | Cc1noc(C)c1CSc1ncccc1C(=O)Nc1ccnn1C1CCCCC1 | {
"plogp": {
"source": 1.41,
"target": 2.45,
"change": 1.04
},
"qed": {
"source": 0.43,
"target": 0.58,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.5,
"target": 0.83,
"change": 0.33
},
"mutagenicity": {
... | 4 | train | seen | Cc1noc(C)c1CSc1ncccc1C(=O)Nc1ccnn1C1CCCCC1 | bbbp+plogp+qed |
mumoinstruct:train:630d4d2afda4bd09 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1OC(=O)N2c3ccc(-c4ccc(C#CCO)nc4)cc3OCC12 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> CC(=O)NCC1OC(=O)N2c3ccc(-c4ccc(C#N)cc4)cc3OCC12 </SMILES> | {"source_smiles": "CC(=O)NCC1OC(=O)N2c3ccc(-c4ccc(C#CCO)nc4)cc3OCC12", "properties": {"plogp": {"source": -1.4, "target": -0.17, "change": 1.23}, "qed": {"source": 0.76, "target": 0.9, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.35, "target": 0.66, "change": 0.31}, "muta... | bbbp+plogp+qed | CC(=O)NCC1OC(=O)N2c3ccc(-c4ccc(C#CCO)nc4)cc3OCC12 | CC(=O)NCC1OC(=O)N2c3ccc(-c4ccc(C#N)cc4)cc3OCC12 | {
"plogp": {
"source": -1.4,
"target": -0.17,
"change": 1.23
},
"qed": {
"source": 0.76,
"target": 0.9,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.35,
"target": 0.66,
"change": 0.31
},
"mutagenicity": {
... | 2 | train | seen | CC(=O)NCC1OC(=O)N2c3ccc(-c4ccc(C#N)cc4)cc3OCC12 | bbbp+plogp+qed |
mumoinstruct:train:80315ae3d443227b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNC(=O)c1cccc(C2CNCCN2C(=O)C2CCNCC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> CNC(=O)c1cccc(C2CNCCN2C(=O)c2cccc(F)c2)c1 </SMILES> | {"source_smiles": "CNC(=O)c1cccc(C2CNCCN2C(=O)C2CCNCC2)c1", "properties": {"plogp": {"source": -0.99, "target": 0.34, "change": 1.33}, "qed": {"source": 0.76, "target": 0.9, "change": 0.14}, "drd2": {"source": 0.02, "target": 0.02, "change": 0.0}, "bbbp": {"source": 0.61, "target": 0.93, "change": 0.32}, "mutagenicity"... | bbbp+plogp+qed | CNC(=O)c1cccc(C2CNCCN2C(=O)C2CCNCC2)c1 | CNC(=O)c1cccc(C2CNCCN2C(=O)c2cccc(F)c2)c1 | {
"plogp": {
"source": -0.99,
"target": 0.34,
"change": 1.33
},
"qed": {
"source": 0.76,
"target": 0.9,
"change": 0.14
},
"drd2": {
"source": 0.02,
"target": 0.02,
"change": 0
},
"bbbp": {
"source": 0.61,
"target": 0.93,
"change": 0.32
},
"mutagenicity":... | 2 | train | seen | CNC(=O)c1cccc(C2CNCCN2C(=O)c2cccc(F)c2)c1 | bbbp+plogp+qed |
mumoinstruct:train:682cb9464775c138 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCCc1cc(=O)[nH]c(Nc2ccccc2O)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only... | <SMILES> CCCc1cc(=O)[nH]c(Nc2cccc(Cl)c2Cl)n1 </SMILES> | {"source_smiles": "CCCc1cc(=O)[nH]c(Nc2ccccc2O)n1", "properties": {"plogp": {"source": 0.65, "target": 1.71, "change": 1.06}, "qed": {"source": 0.72, "target": 0.9, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.72, "target": 0.92, "change": 0.2}, "mutagenicity": {"source":... | bbbp+plogp+qed | CCCc1cc(=O)[nH]c(Nc2ccccc2O)n1 | CCCc1cc(=O)[nH]c(Nc2cccc(Cl)c2Cl)n1 | {
"plogp": {
"source": 0.65,
"target": 1.71,
"change": 1.06
},
"qed": {
"source": 0.72,
"target": 0.9,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.72,
"target": 0.92,
"change": 0.2
},
"mutagenicity": {
"... | 5 | train | seen | CCCc1cc(=O)[nH]c(Nc2cccc(Cl)c2Cl)n1 | bbbp+plogp+qed |
mumoinstruct:train:8365c0494fc9a8bd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#CC(Cc1ccc(N2CCN(CCO)CC2)cc1F)NC(=O)C1NC2CCC1C2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> N#CC(Cc1ccc(-c2ccco2)cc1F)NC(=O)C1NC2CCC1C2 </SMILES> | {"source_smiles": "N#CC(Cc1ccc(N2CCN(CCO)CC2)cc1F)NC(=O)C1NC2CCC1C2", "properties": {"plogp": {"source": -3.01, "target": -1.54, "change": 1.47}, "qed": {"source": 0.61, "target": 0.87, "change": 0.26}, "drd2": {"source": 0.46, "target": 0.05, "change": -0.41}, "bbbp": {"source": 0.76, "target": 0.98, "change": 0.22}, ... | bbbp+plogp+qed | N#CC(Cc1ccc(N2CCN(CCO)CC2)cc1F)NC(=O)C1NC2CCC1C2 | N#CC(Cc1ccc(-c2ccco2)cc1F)NC(=O)C1NC2CCC1C2 | {
"plogp": {
"source": -3.01,
"target": -1.54,
"change": 1.47
},
"qed": {
"source": 0.61,
"target": 0.87,
"change": 0.26
},
"drd2": {
"source": 0.46,
"target": 0.05,
"change": -0.41
},
"bbbp": {
"source": 0.76,
"target": 0.98,
"change": 0.22
},
"mutageni... | 0 | train | seen | N#CC(Cc1ccc(-c2ccco2)cc1F)NC(=O)C1NC2CCC1C2 | bbbp+plogp+qed |
mumoinstruct:train:e3ce0e2e2bf79747 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(=O)C1CCCN1C1CC[NH+](CCCNC(=O)C(F)(F)F)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> Cc1ccc(C2CCCN2C2CC[NH+](CCCNC(=O)C(F)(F)F)CC2)s1 </SMILES> | {"source_smiles": "NC(=O)C1CCCN1C1CC[NH+](CCCNC(=O)C(F)(F)F)CC1", "properties": {"plogp": {"source": -3.64, "target": -1.38, "change": 2.26}, "qed": {"source": 0.54, "target": 0.71, "change": 0.17}, "drd2": {"source": 0.01, "target": 0.06, "change": 0.05}, "bbbp": {"source": 0.57, "target": 0.79, "change": 0.22}, "muta... | bbbp+plogp+qed | NC(=O)C1CCCN1C1CC[NH+](CCCNC(=O)C(F)(F)F)CC1 | Cc1ccc(C2CCCN2C2CC[NH+](CCCNC(=O)C(F)(F)F)CC2)s1 | {
"plogp": {
"source": -3.64,
"target": -1.38,
"change": 2.26
},
"qed": {
"source": 0.54,
"target": 0.71,
"change": 0.17
},
"drd2": {
"source": 0.01,
"target": 0.06,
"change": 0.05
},
"bbbp": {
"source": 0.57,
"target": 0.79,
"change": 0.22
},
"mutagenic... | 0 | train | seen | Cc1ccc(C2CCCN2C2CC[NH+](CCCNC(=O)C(F)(F)F)CC2)s1 | bbbp+plogp+qed |
mumoinstruct:train:2209748a5cc85780 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(C(=O)NNC(=O)c2ccncc2)cc1S(=O)(=O)N1CCOCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> Cc1ccc(C(=O)Nc2ccc(F)cc2)cc1S(=O)(=O)N1CCOCC1 </SMILES> | {"source_smiles": "Cc1ccc(C(=O)NNC(=O)c2ccncc2)cc1S(=O)(=O)N1CCOCC1", "properties": {"plogp": {"source": -0.14, "target": 1.53, "change": 1.67}, "qed": {"source": 0.72, "target": 0.89, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.35, "target": 0.91, "change": 0.56}, "muta... | bbbp+plogp+qed | Cc1ccc(C(=O)NNC(=O)c2ccncc2)cc1S(=O)(=O)N1CCOCC1 | Cc1ccc(C(=O)Nc2ccc(F)cc2)cc1S(=O)(=O)N1CCOCC1 | {
"plogp": {
"source": -0.14,
"target": 1.53,
"change": 1.67
},
"qed": {
"source": 0.72,
"target": 0.89,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.35,
"target": 0.91,
"change": 0.56
},
"mutagenicity": {
... | 5 | train | seen | Cc1ccc(C(=O)Nc2ccc(F)cc2)cc1S(=O)(=O)N1CCOCC1 | bbbp+plogp+qed |
mumoinstruct:train:ff67e4d81d9543a3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CC1CC(O)CO1)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> CCC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 </SMILES> | {"source_smiles": "O=C(CC1CC(O)CO1)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1", "properties": {"plogp": {"source": -1.02, "target": 0.86, "change": 1.88}, "qed": {"source": 0.64, "target": 0.81, "change": 0.17}, "drd2": {"source": 0.28, "target": 0.94, "change": 0.66}, "bbbp": {"source": 0.76, "target": 0.97, "change": 0.21}... | bbbp+plogp+qed | O=C(CC1CC(O)CO1)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | CCC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | {
"plogp": {
"source": -1.02,
"target": 0.86,
"change": 1.88
},
"qed": {
"source": 0.64,
"target": 0.81,
"change": 0.17
},
"drd2": {
"source": 0.28,
"target": 0.94,
"change": 0.66
},
"bbbp": {
"source": 0.76,
"target": 0.97,
"change": 0.21
},
"mutagenici... | 0 | train | seen | CCC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:dc877e10c0f7a5d3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1nc(N2CC[NH+](C)CC2)ncc1C(=O)NC(C)C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> Cc1nc(N2CCN(C(=O)C(C)C)CC2)ncc1C(=O)NC(C)C </SMILES> | {"source_smiles": "Cc1nc(N2CC[NH+](C)CC2)ncc1C(=O)NC(C)C", "properties": {"plogp": {"source": -2.64, "target": 0.26, "change": 2.9}, "qed": {"source": 0.76, "target": 0.9, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.57, "target": 0.9, "change": 0.33}, "mutagenicity": {"s... | bbbp+plogp+qed | Cc1nc(N2CC[NH+](C)CC2)ncc1C(=O)NC(C)C | Cc1nc(N2CCN(C(=O)C(C)C)CC2)ncc1C(=O)NC(C)C | {
"plogp": {
"source": -2.64,
"target": 0.26,
"change": 2.9
},
"qed": {
"source": 0.76,
"target": 0.9,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.57,
"target": 0.9,
"change": 0.33
},
"mutagenicity": {
"... | 5 | train | seen | Cc1nc(N2CCN(C(=O)C(C)C)CC2)ncc1C(=O)NC(C)C | bbbp+plogp+qed |
mumoinstruct:train:8dded228a4580abc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)OCc1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> O=C(Nc1ccccc1Cl)C1CCCN1C(=O)OCc1ccccc1 </SMILES> | {"source_smiles": "O=C(O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)OCc1ccccc1", "properties": {"plogp": {"source": 0.8, "target": 2.29, "change": 1.49}, "qed": {"source": 0.75, "target": 0.9, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.55, "target": 0.96, "change": 0.41}, "mutagenic... | bbbp+plogp+qed | O=C(O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)OCc1ccccc1 | O=C(Nc1ccccc1Cl)C1CCCN1C(=O)OCc1ccccc1 | {
"plogp": {
"source": 0.8,
"target": 2.29,
"change": 1.49
},
"qed": {
"source": 0.75,
"target": 0.9,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.55,
"target": 0.96,
"change": 0.41
},
"mutagenicity": {
"... | 0 | train | seen | O=C(Nc1ccccc1Cl)C1CCCN1C(=O)OCc1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:66faf033a2d846eb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCC(C)(C)[NH+]3CCCCC3)CC2)c(C)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase ... | <SMILES> Cc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CCC3)CC2)c(C)c1 </SMILES> | {"source_smiles": "Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCC(C)(C)[NH+]3CCCCC3)CC2)c(C)c1", "properties": {"plogp": {"source": -0.66, "target": 1.34, "change": 2.0}, "qed": {"source": 0.71, "target": 0.91, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.3, "target": 0.96, "change": 0.66... | bbbp+plogp+qed | Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCC(C)(C)[NH+]3CCCCC3)CC2)c(C)c1 | Cc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CCC3)CC2)c(C)c1 | {
"plogp": {
"source": -0.66,
"target": 1.34,
"change": 2
},
"qed": {
"source": 0.71,
"target": 0.91,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.3,
"target": 0.96,
"change": 0.66
},
"mutagenicity": {
"so... | 4 | train | seen | Cc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CCC3)CC2)c(C)c1 | bbbp+plogp+qed |
mumoinstruct:train:e54b4b191bc0549c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C(=NC)NC#N)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and inc... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCOCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCN(C(=NC)NC#N)CC3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.33, "target": 0.77, "change": 1.1}, "qed": {"source": 0.18, "target": 0.53, "change": 0.35}, "drd2": {"source": 0.02, "target": 0.35, "change": 0.33}, "bbbp": {"source": 0.15, "target": 0.75, "ch... | bbbp+plogp+qed | CCc1ncnc(-c2ccc(C(=O)N3CCN(C(=NC)NC#N)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCOCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.33,
"target": 0.77,
"change": 1.1
},
"qed": {
"source": 0.18,
"target": 0.53,
"change": 0.35
},
"drd2": {
"source": 0.02,
"target": 0.35,
"change": 0.33
},
"bbbp": {
"source": 0.15,
"target": 0.75,
"change": 0.6
},
"mutagenicity... | 2 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCOCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+plogp+qed |
mumoinstruct:train:141aa5d107d4904a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1cccc(NC(=O)C2CC(=O)N(Cc3ccco3)C2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> Cc1ccc(NC(=O)C2CC(=O)N(Cc3ccco3)C2)cc1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1cccc(NC(=O)C2CC(=O)N(Cc3ccco3)C2)c1", "properties": {"plogp": {"source": -0.4, "target": 1.04, "change": 1.44}, "qed": {"source": 0.82, "target": 0.94, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.67, "target": 0.96, "change": 0.29}, "mutage... | bbbp+plogp+qed | NS(=O)(=O)c1cccc(NC(=O)C2CC(=O)N(Cc3ccco3)C2)c1 | Cc1ccc(NC(=O)C2CC(=O)N(Cc3ccco3)C2)cc1 | {
"plogp": {
"source": -0.4,
"target": 1.04,
"change": 1.44
},
"qed": {
"source": 0.82,
"target": 0.94,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.67,
"target": 0.96,
"change": 0.29
},
"mutagenicity": {
... | 2 | train | seen | Cc1ccc(NC(=O)C2CC(=O)N(Cc3ccco3)C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:9b74e33d266a17c8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC1=C(O)c2c(oc(-c3ccc(O)c(O)c3)cc2=O)C(CC)(CC)C1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CCC1=C(O)c2c(oc(-c3ccc(C)c(C)c3)cc2=O)C(CC)(CC)C1=O </SMILES> | {"source_smiles": "CCC1=C(O)c2c(oc(-c3ccc(O)c(O)c3)cc2=O)C(CC)(CC)C1=O", "properties": {"plogp": {"source": 1.0, "target": 2.0, "change": 1.0}, "qed": {"source": 0.7, "target": 0.8, "change": 0.1}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.15, "target": 0.61, "change": 0.46}, "mutageni... | bbbp+plogp+qed | CCC1=C(O)c2c(oc(-c3ccc(O)c(O)c3)cc2=O)C(CC)(CC)C1=O | CCC1=C(O)c2c(oc(-c3ccc(C)c(C)c3)cc2=O)C(CC)(CC)C1=O | {
"plogp": {
"source": 1,
"target": 2,
"change": 1
},
"qed": {
"source": 0.7,
"target": 0.8,
"change": 0.1
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.15,
"target": 0.61,
"change": 0.46
},
"mutagenicity": {
"source": 0... | 2 | train | seen | CCC1=C(O)c2c(oc(-c3ccc(C)c(C)c3)cc2=O)C(CC)(CC)C1=O | bbbp+plogp+qed |
mumoinstruct:train:7a051c5433e99bb8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(O)CNC(=O)C1CCC(C[NH3+])O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only c... | <SMILES> CSCC(C)CNC(=O)C1CCC(C[NH3+])O1 </SMILES> | {"source_smiles": "CC(O)CNC(=O)C1CCC(C[NH3+])O1", "properties": {"plogp": {"source": -4.27, "target": -3.2, "change": 1.07}, "qed": {"source": 0.51, "target": 0.69, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.37, "target": 0.73, "change": 0.36}, "mutagenicity": {"source"... | bbbp+plogp+qed | CC(O)CNC(=O)C1CCC(C[NH3+])O1 | CSCC(C)CNC(=O)C1CCC(C[NH3+])O1 | {
"plogp": {
"source": -4.27,
"target": -3.2,
"change": 1.07
},
"qed": {
"source": 0.51,
"target": 0.69,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.37,
"target": 0.73,
"change": 0.36
},
"mutagenicity": {
... | 4 | train | seen | CSCC(C)CNC(=O)C1CCC(C[NH3+])O1 | bbbp+plogp+qed |
mumoinstruct:train:1206c34d6eba9b8c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)COc1ccc(CCNC(=O)C=Cc2ccc(Cl)cc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> O=C(C=Cc1ccc(Cl)cc1)NCCc1ccc(Cl)cc1 </SMILES> | {"source_smiles": "O=C(O)COc1ccc(CCNC(=O)C=Cc2ccc(Cl)cc2)cc1", "properties": {"plogp": {"source": 2.06, "target": 3.08, "change": 1.02}, "qed": {"source": 0.71, "target": 0.81, "change": 0.1}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.58, "target": 0.93, "change": 0.35}, "mutagenicity"... | bbbp+plogp+qed | O=C(O)COc1ccc(CCNC(=O)C=Cc2ccc(Cl)cc2)cc1 | O=C(C=Cc1ccc(Cl)cc1)NCCc1ccc(Cl)cc1 | {
"plogp": {
"source": 2.06,
"target": 3.08,
"change": 1.02
},
"qed": {
"source": 0.71,
"target": 0.81,
"change": 0.1
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.58,
"target": 0.93,
"change": 0.35
},
"mutagenicity": {
... | 4 | train | seen | O=C(C=Cc1ccc(Cl)cc1)NCCc1ccc(Cl)cc1 | bbbp+plogp+qed |
mumoinstruct:train:1f985c6fc2d5ccbd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CC(=NN)c4ccc(F)cc4)CC3)cc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CC(=NN)c4ccc(F)cc4)CC3)cc21", "properties": {"plogp": {"source": 0.6, "target": 1.67, "change": 1.07}, "qed": {"source": 0.33, "target": 0.7, "change": 0.37}, "drd2": {"source": 0.38, "target": 0.68, "change": 0.3}, "bbbp": {"source": 0.28, "target": 0.56, "change": ... | bbbp+plogp+qed | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CC(=NN)c4ccc(F)cc4)CC3)cc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | {
"plogp": {
"source": 0.6,
"target": 1.67,
"change": 1.07
},
"qed": {
"source": 0.33,
"target": 0.7,
"change": 0.37
},
"drd2": {
"source": 0.38,
"target": 0.68,
"change": 0.3
},
"bbbp": {
"source": 0.28,
"target": 0.56,
"change": 0.28
},
"mutagenicity":... | 2 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | bbbp+plogp+qed |
mumoinstruct:train:96c2d2aebc6454f1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NCc1csc(NC(=O)c2ccn[nH]2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only co... | <SMILES> NCc1csc(NC(=O)c2ccc(F)cc2)n1 </SMILES> | {"source_smiles": "NCc1csc(NC(=O)c2ccn[nH]2)n1", "properties": {"plogp": {"source": -0.55, "target": 1.26, "change": 1.81}, "qed": {"source": 0.71, "target": 0.88, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.71, "target": 0.92, "change": 0.21}, "mutagenicity": {"source":... | bbbp+plogp+qed | NCc1csc(NC(=O)c2ccn[nH]2)n1 | NCc1csc(NC(=O)c2ccc(F)cc2)n1 | {
"plogp": {
"source": -0.55,
"target": 1.26,
"change": 1.81
},
"qed": {
"source": 0.71,
"target": 0.88,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.71,
"target": 0.92,
"change": 0.21
},
"mutagenicity": {
... | 0 | train | seen | NCc1csc(NC(=O)c2ccc(F)cc2)n1 | bbbp+plogp+qed |
mumoinstruct:train:55649b50dfd3cc0c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccc6[nH]c(=O)c(=O)[nH]c56)CC4)cccc3[nH]2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized lo... | <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccoc5)CC4)cccc3[nH]2)cc1 </SMILES> | {"source_smiles": "CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccc6[nH]c(=O)c(=O)[nH]c56)CC4)cccc3[nH]2)cc1", "properties": {"plogp": {"source": 1.92, "target": 2.95, "change": 1.03}, "qed": {"source": 0.31, "target": 0.48, "change": 0.17}, "drd2": {"source": 0.26, "target": 0.83, "change": 0.57}, "bbbp": {"source": 0.55, "target"... | bbbp+plogp+qed | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccc6[nH]c(=O)c(=O)[nH]c56)CC4)cccc3[nH]2)cc1 | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccoc5)CC4)cccc3[nH]2)cc1 | {
"plogp": {
"source": 1.92,
"target": 2.95,
"change": 1.03
},
"qed": {
"source": 0.31,
"target": 0.48,
"change": 0.17
},
"drd2": {
"source": 0.26,
"target": 0.83,
"change": 0.57
},
"bbbp": {
"source": 0.55,
"target": 0.85,
"change": 0.3
},
"mutagenicity... | 1 | train | seen | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccoc5)CC4)cccc3[nH]2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:3b023fbdf4b659b1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOC(=O)C1=C(C[NH+]2CCC(C)CC2)NC(=O)NC1c1ccc(F)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> CCCC1=C(C(=O)OCC)C(c2ccc(F)cc2)NC(=O)N1 </SMILES> | {"source_smiles": "CCOC(=O)C1=C(C[NH+]2CCC(C)CC2)NC(=O)NC1c1ccc(F)cc1", "properties": {"plogp": {"source": -1.61, "target": 0.87, "change": 2.48}, "qed": {"source": 0.68, "target": 0.82, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.51, "target": 0.9, "change": 0.39}, "mut... | bbbp+plogp+qed | CCOC(=O)C1=C(C[NH+]2CCC(C)CC2)NC(=O)NC1c1ccc(F)cc1 | CCCC1=C(C(=O)OCC)C(c2ccc(F)cc2)NC(=O)N1 | {
"plogp": {
"source": -1.61,
"target": 0.87,
"change": 2.48
},
"qed": {
"source": 0.68,
"target": 0.82,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.51,
"target": 0.9,
"change": 0.39
},
"mutagenicity": {
... | 0 | train | seen | CCCC1=C(C(=O)OCC)C(c2ccc(F)cc2)NC(=O)N1 | bbbp+plogp+qed |
mumoinstruct:train:484bd94e90c4a2c9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CON=C1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1N </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> NC1CCCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 </SMILES> | {"source_smiles": "CON=C1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1N", "properties": {"plogp": {"source": -1.66, "target": -0.48, "change": 1.18}, "qed": {"source": 0.75, "target": 0.87, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.42, "target": 0.65, "change": 0.23}, "m... | bbbp+plogp+qed | CON=C1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1N | NC1CCCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 | {
"plogp": {
"source": -1.66,
"target": -0.48,
"change": 1.18
},
"qed": {
"source": 0.75,
"target": 0.87,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.42,
"target": 0.65,
"change": 0.23
},
"mutagenicity... | 2 | train | seen | NC1CCCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 | bbbp+plogp+qed |
mumoinstruct:train:d00660b9e2578176 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2c(cc1Cl)NC(NC(C)CO)=NS2(=O)=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> COc1cc2c(cc1Cl)NC(NC(C)C)=NS2(=O)=O </SMILES> | {"source_smiles": "COc1cc2c(cc1Cl)NC(NC(C)CO)=NS2(=O)=O", "properties": {"plogp": {"source": -1.34, "target": -0.01, "change": 1.33}, "qed": {"source": 0.76, "target": 0.87, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.12, "target": 0.37, "change": 0.25}, "mutagenicity": ... | bbbp+plogp+qed | COc1cc2c(cc1Cl)NC(NC(C)CO)=NS2(=O)=O | COc1cc2c(cc1Cl)NC(NC(C)C)=NS2(=O)=O | {
"plogp": {
"source": -1.34,
"target": -0.01,
"change": 1.33
},
"qed": {
"source": 0.76,
"target": 0.87,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.12,
"target": 0.37,
"change": 0.25
},
"mutagenicity": {
... | 5 | train | seen | COc1cc2c(cc1Cl)NC(NC(C)C)=NS2(=O)=O | bbbp+plogp+qed |
mumoinstruct:train:66fb37901c9355e5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)S(=O)(=O)c1cccc(NC(=O)Cn2cc(C(F)(F)F)cc(Cl)c2=O)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> O=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)Nc1cccc(Cl)c1 </SMILES> | {"source_smiles": "CN(C)S(=O)(=O)c1cccc(NC(=O)Cn2cc(C(F)(F)F)cc(Cl)c2=O)c1", "properties": {"plogp": {"source": 1.01, "target": 2.23, "change": 1.22}, "qed": {"source": 0.78, "target": 0.9, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.7, "target": 0.97, "change": 0.27}, "... | bbbp+plogp+qed | CN(C)S(=O)(=O)c1cccc(NC(=O)Cn2cc(C(F)(F)F)cc(Cl)c2=O)c1 | O=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)Nc1cccc(Cl)c1 | {
"plogp": {
"source": 1.01,
"target": 2.23,
"change": 1.22
},
"qed": {
"source": 0.78,
"target": 0.9,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.7,
"target": 0.97,
"change": 0.27
},
"mutagenicity": {
"... | 0 | train | seen | O=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)Nc1cccc(Cl)c1 | bbbp+plogp+qed |
mumoinstruct:train:fc19d96e8c0ff157 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2cc(Cl)ccc2OC)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> COc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cc1 </SMILES> | {"source_smiles": "COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2cc(Cl)ccc2OC)c1", "properties": {"plogp": {"source": 2.11, "target": 3.33, "change": 1.22}, "qed": {"source": 0.8, "target": 0.92, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.71, "target": 0.93, "change": 0.22}, "mutageni... | bbbp+plogp+qed | COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2cc(Cl)ccc2OC)c1 | COc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cc1 | {
"plogp": {
"source": 2.11,
"target": 3.33,
"change": 1.22
},
"qed": {
"source": 0.8,
"target": 0.92,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.71,
"target": 0.93,
"change": 0.22
},
"mutagenicity": {
... | 5 | train | seen | COc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cc1 | bbbp+plogp+qed |
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