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:339a4a4d90817df1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CC[S+]([O-])CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficien... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C(C)CC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CC[S+]([O-])CC3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.32, "target": 0.78, "change": 1.1}, "qed": {"source": 0.47, "target": 0.55, "change": 0.08}, "drd2": {"source": 0.02, "target": 0.32, "change": 0.3}, "bbbp": {"source": 0.49, "target": 0.7, "change"... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC[S+]([O-])CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(C(C)CC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.32,
"target": 0.78,
"change": 1.1
},
"qed": {
"source": 0.47,
"target": 0.55,
"change": 0.08
},
"drd2": {
"source": 0.02,
"target": 0.32,
"change": 0.3
},
"bbbp": {
"source": 0.49,
"target": 0.7,
"change": 0.21
},
"mutagenicity"... | 4 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C(C)CC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:3e2aed8a5b6258d8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OC(COc1ccc(F)cc1)CN1CC[NH2+]CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your respons... | <SMILES> OC(COc1ccc(F)cc1)CN1CCN(c2ccc(F)cc2)CC1 </SMILES> | {"source_smiles": "OC(COc1ccc(F)cc1)CN1CC[NH2+]CC1", "properties": {"plogp": {"source": -2.53, "target": 1.12, "change": 3.65}, "qed": {"source": 0.74, "target": 0.87, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.41, "change": 0.41}, "bbbp": {"source": 0.44, "target": 0.91, "change": 0.47}, "mutagenicity": {"so... | bbbp+drd2+plogp | OC(COc1ccc(F)cc1)CN1CC[NH2+]CC1 | OC(COc1ccc(F)cc1)CN1CCN(c2ccc(F)cc2)CC1 | {
"plogp": {
"source": -2.53,
"target": 1.12,
"change": 3.65
},
"qed": {
"source": 0.74,
"target": 0.87,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0.41,
"change": 0.41
},
"bbbp": {
"source": 0.44,
"target": 0.91,
"change": 0.47
},
"mutagenicity"... | 2 | train | seen | OC(COc1ccc(F)cc1)CN1CCN(c2ccc(F)cc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:71b69efabbe47d6c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)CNCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
... | <SMILES> N#CC1(c2ccccc2)CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1 </SMILES> | {"source_smiles": "O=C(O)CNCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1", "properties": {"plogp": {"source": 0.98, "target": 2.82, "change": 1.84}, "qed": {"source": 0.48, "target": 0.57, "change": 0.09}, "drd2": {"source": 0.22, "target": 0.99, "change": 0.77}, "bbbp": {"source": 0.73, "target": 0.98, "change": 0.25}, "mutagen... | bbbp+drd2+plogp | O=C(O)CNCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1 | N#CC1(c2ccccc2)CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1 | {
"plogp": {
"source": 0.98,
"target": 2.82,
"change": 1.84
},
"qed": {
"source": 0.48,
"target": 0.57,
"change": 0.09
},
"drd2": {
"source": 0.22,
"target": 0.99,
"change": 0.77
},
"bbbp": {
"source": 0.73,
"target": 0.98,
"change": 0.25
},
"mutagenicit... | 0 | train | seen | N#CC1(c2ccccc2)CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:60d174f9fd081af1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(=O)CNC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)... | <SMILES> OC(CNCCOc1ccc(F)cc1)COc1ccccc1 </SMILES> | {"source_smiles": "NC(=O)CNC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1", "properties": {"plogp": {"source": -0.88, "target": 1.03, "change": 1.91}, "qed": {"source": 0.32, "target": 0.7, "change": 0.38}, "drd2": {"source": 0.08, "target": 0.85, "change": 0.77}, "bbbp": {"source": 0.35, "target": 0.8, "change": 0.45}, "mutagen... | bbbp+drd2+plogp | NC(=O)CNC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1 | OC(CNCCOc1ccc(F)cc1)COc1ccccc1 | {
"plogp": {
"source": -0.88,
"target": 1.03,
"change": 1.91
},
"qed": {
"source": 0.32,
"target": 0.7,
"change": 0.38
},
"drd2": {
"source": 0.08,
"target": 0.85,
"change": 0.77
},
"bbbp": {
"source": 0.35,
"target": 0.8,
"change": 0.45
},
"mutagenicity... | 0 | train | seen | OC(CNCCOc1ccc(F)cc1)COc1ccccc1 | bbbp+drd2+plogp |
mumoinstruct:train:22297ef341556e32 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)NCCC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(O)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pe... | <SMILES> CN1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(O)c1 </SMILES> | {"source_smiles": "CS(=O)(=O)NCCC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(O)c1", "properties": {"plogp": {"source": 0.61, "target": 1.63, "change": 1.02}, "qed": {"source": 0.56, "target": 0.71, "change": 0.15}, "drd2": {"source": 0.01, "target": 0.54, "change": 0.53}, "bbbp": {"source": 0.3, "target": 0.88, "change": 0.... | bbbp+drd2+plogp | CS(=O)(=O)NCCC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(O)c1 | CN1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(O)c1 | {
"plogp": {
"source": 0.61,
"target": 1.63,
"change": 1.02
},
"qed": {
"source": 0.56,
"target": 0.71,
"change": 0.15
},
"drd2": {
"source": 0.01,
"target": 0.54,
"change": 0.53
},
"bbbp": {
"source": 0.3,
"target": 0.88,
"change": 0.58
},
"mutagenicity... | 1 | train | seen | CN1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(O)c1 | bbbp+drd2+plogp |
mumoinstruct:train:dcdea26ee5694dea | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(N3CCC(CO)C3)c2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalize... | <SMILES> CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)cc2)CC1 </SMILES> | {"source_smiles": "Cn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(N3CCC(CO)C3)c2c1=O", "properties": {"plogp": {"source": -0.83, "target": 0.49, "change": 1.32}, "qed": {"source": 0.69, "target": 0.65, "change": -0.04}, "drd2": {"source": 0.0, "target": 0.58, "change": 0.58}, "bbbp": {"source": 0.6, "target": 0.83, "change": 0.23}, ... | bbbp+drd2+plogp | Cn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(N3CCC(CO)C3)c2c1=O | CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)cc2)CC1 | {
"plogp": {
"source": -0.83,
"target": 0.49,
"change": 1.32
},
"qed": {
"source": 0.69,
"target": 0.65,
"change": -0.04
},
"drd2": {
"source": 0,
"target": 0.58,
"change": 0.58
},
"bbbp": {
"source": 0.6,
"target": 0.83,
"change": 0.23
},
"mutagenicity"... | 2 | train | seen | CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)cc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:a2a3684cc6a1b8b6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C(C)CO)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCN(C(C)CO)CC3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.26, "target": 1.06, "change": 1.32}, "qed": {"source": 0.53, "target": 0.56, "change": 0.03}, "drd2": {"source": 0.2, "target": 0.57, "change": 0.37}, "bbbp": {"source": 0.39, "target": 0.86, "change... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CCN(C(C)CO)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.26,
"target": 1.06,
"change": 1.32
},
"qed": {
"source": 0.53,
"target": 0.56,
"change": 0.03
},
"drd2": {
"source": 0.2,
"target": 0.57,
"change": 0.37
},
"bbbp": {
"source": 0.39,
"target": 0.86,
"change": 0.47
},
"mutagenicit... | 2 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:b5bbbc8edd7d9bb1 | 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 DRD2 inhibition and increase Penalized octanol-water partition coeffic... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)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": 1.06, "change": 1.39}, "qed": {"source": 0.18, "target": 0.56, "change": 0.38}, "drd2": {"source": 0.02, "target": 0.57, "change": 0.55}, "bbbp": {"source": 0.15, "target": 0.86, "c... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CCN(C(=NC)NC#N)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.33,
"target": 1.06,
"change": 1.39
},
"qed": {
"source": 0.18,
"target": 0.56,
"change": 0.38
},
"drd2": {
"source": 0.02,
"target": 0.57,
"change": 0.55
},
"bbbp": {
"source": 0.15,
"target": 0.86,
"change": 0.71
},
"mutagenici... | 2 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:228876e27083f049 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2c(c1)C([NH3+])C(N(C)Cc1[nH+]ccn1C)C2 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)... | <SMILES> COc1ccc2c(c1)C(c1cccc(Br)c1)C(N(C)Cc1[nH+]ccn1C)C2 </SMILES> | {"source_smiles": "COc1ccc2c(c1)C([NH3+])C(N(C)Cc1[nH+]ccn1C)C2", "properties": {"plogp": {"source": -3.53, "target": -0.14, "change": 3.39}, "qed": {"source": 0.87, "target": 0.62, "change": -0.25}, "drd2": {"source": 0.16, "target": 0.72, "change": 0.56}, "bbbp": {"source": 0.64, "target": 0.91, "change": 0.27}, "mut... | bbbp+drd2+plogp | COc1ccc2c(c1)C([NH3+])C(N(C)Cc1[nH+]ccn1C)C2 | COc1ccc2c(c1)C(c1cccc(Br)c1)C(N(C)Cc1[nH+]ccn1C)C2 | {
"plogp": {
"source": -3.53,
"target": -0.14,
"change": 3.39
},
"qed": {
"source": 0.87,
"target": 0.62,
"change": -0.25
},
"drd2": {
"source": 0.16,
"target": 0.72,
"change": 0.56
},
"bbbp": {
"source": 0.64,
"target": 0.91,
"change": 0.27
},
"mutageni... | 5 | train | seen | COc1ccc2c(c1)C(c1cccc(Br)c1)C(N(C)Cc1[nH+]ccn1C)C2 | bbbp+drd2+plogp |
mumoinstruct:train:9069ca1c1f566e37 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Clc1ccc2c(N3CCCN(c4ccnc5cc(Cl)ccc45)CCN(c4ccnc5cc(Cl)ccc45)CCCNCC3)ccnc2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partitio... | <SMILES> Clc1ccc2c(N3CCNCCNCC3)ccnc2c1 </SMILES> | {"source_smiles": "Clc1ccc2c(N3CCCN(c4ccnc5cc(Cl)ccc45)CCN(c4ccnc5cc(Cl)ccc45)CCCNCC3)ccnc2c1", "properties": {"plogp": {"source": -23.8, "target": -10.32, "change": 13.48}, "qed": {"source": 0.2, "target": 0.84, "change": 0.64}, "drd2": {"source": 0.03, "target": 0.47, "change": 0.44}, "bbbp": {"source": 0.54, "target... | bbbp+drd2+plogp | Clc1ccc2c(N3CCCN(c4ccnc5cc(Cl)ccc45)CCN(c4ccnc5cc(Cl)ccc45)CCCNCC3)ccnc2c1 | Clc1ccc2c(N3CCNCCNCC3)ccnc2c1 | {
"plogp": {
"source": -23.8,
"target": -10.32,
"change": 13.48
},
"qed": {
"source": 0.2,
"target": 0.84,
"change": 0.64
},
"drd2": {
"source": 0.03,
"target": 0.47,
"change": 0.44
},
"bbbp": {
"source": 0.54,
"target": 0.93,
"change": 0.39
},
"mutageni... | 0 | train | seen | Clc1ccc2c(N3CCNCCNCC3)ccnc2c1 | bbbp+drd2+plogp |
mumoinstruct:train:d1607077f772de2a | 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 DRD2 inhibition and increase Penalized octanol-wate... | <SMILES> O=C(Oc1cccc2[nH]c3c(c12)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5)c1ccccc1 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4", "properties": {"plogp": {"source": -28.81, "target": -18.28, "change": 10.53}, "qed": {"source": 0.26, "target": 0.26, "change": 0.0}, "drd2": {"source": 0.04, "target": 0.52, "change": 0.48}, "bbbp": {"source": 0.... | bbbp+drd2+plogp | Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 | O=C(Oc1cccc2[nH]c3c(c12)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5)c1ccccc1 | {
"plogp": {
"source": -28.81,
"target": -18.28,
"change": 10.53
},
"qed": {
"source": 0.26,
"target": 0.26,
"change": 0
},
"drd2": {
"source": 0.04,
"target": 0.52,
"change": 0.48
},
"bbbp": {
"source": 0.57,
"target": 0.77,
"change": 0.2
},
"mutagenici... | 0 | train | seen | O=C(Oc1cccc2[nH]c3c(c12)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5)c1ccccc1 | bbbp+drd2+plogp |
mumoinstruct:train:b3ec16bf56ee0bc1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=S(=O)(CCN1CCC(Cc2ccccc2)C(O)C1)c1ccc(O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)... | <SMILES> O=S(=O)(CCN1CCC(Cc2ccccc2)CC1)c1ccc(O)cc1 </SMILES> | {"source_smiles": "O=S(=O)(CCN1CCC(Cc2ccccc2)C(O)C1)c1ccc(O)cc1", "properties": {"plogp": {"source": 0.05, "target": 1.88, "change": 1.83}, "qed": {"source": 0.81, "target": 0.86, "change": 0.05}, "drd2": {"source": 0.12, "target": 0.47, "change": 0.35}, "bbbp": {"source": 0.61, "target": 0.9, "change": 0.29}, "mutagen... | bbbp+drd2+plogp | O=S(=O)(CCN1CCC(Cc2ccccc2)C(O)C1)c1ccc(O)cc1 | O=S(=O)(CCN1CCC(Cc2ccccc2)CC1)c1ccc(O)cc1 | {
"plogp": {
"source": 0.05,
"target": 1.88,
"change": 1.83
},
"qed": {
"source": 0.81,
"target": 0.86,
"change": 0.05
},
"drd2": {
"source": 0.12,
"target": 0.47,
"change": 0.35
},
"bbbp": {
"source": 0.61,
"target": 0.9,
"change": 0.29
},
"mutagenicity... | 1 | train | seen | O=S(=O)(CCN1CCC(Cc2ccccc2)CC1)c1ccc(O)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:b7b57a35d6e95ca2 | 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(CCN)CC3)cc21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized log... | <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(CCN)CC3)cc21", "properties": {"plogp": {"source": -0.12, "target": 1.67, "change": 1.79}, "qed": {"source": 0.82, "target": 0.7, "change": -0.12}, "drd2": {"source": 0.1, "target": 0.68, "change": 0.58}, "bbbp": {"source": 0.34, "target": 0.56, "change": 0.22}, "muta... | bbbp+drd2+plogp | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CCN)CC3)cc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | {
"plogp": {
"source": -0.12,
"target": 1.67,
"change": 1.79
},
"qed": {
"source": 0.82,
"target": 0.7,
"change": -0.12
},
"drd2": {
"source": 0.1,
"target": 0.68,
"change": 0.58
},
"bbbp": {
"source": 0.34,
"target": 0.56,
"change": 0.22
},
"mutagenicit... | 1 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | bbbp+drd2+plogp |
mumoinstruct:train:6905706df3a11511 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccccc2F)CC1NC </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penaliz... | <SMILES> CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccccc2F)CC1 </SMILES> | {"source_smiles": "CNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccccc2F)CC1NC", "properties": {"plogp": {"source": -0.72, "target": 1.17, "change": 1.89}, "qed": {"source": 0.58, "target": 0.73, "change": 0.15}, "drd2": {"source": 0.08, "target": 0.37, "change": 0.29}, "bbbp": {"source": 0.16, "target": 0.38, "change": 0.22}... | bbbp+drd2+plogp | CNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccccc2F)CC1NC | CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccccc2F)CC1 | {
"plogp": {
"source": -0.72,
"target": 1.17,
"change": 1.89
},
"qed": {
"source": 0.58,
"target": 0.73,
"change": 0.15
},
"drd2": {
"source": 0.08,
"target": 0.37,
"change": 0.29
},
"bbbp": {
"source": 0.16,
"target": 0.38,
"change": 0.22
},
"mutagenici... | 4 | train | seen | CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccccc2F)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:fedd8e8314aa560a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OC(COCc1ccccc1)CN1CCNCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your response shoul... | <SMILES> OC(COCc1ccccc1)CN1CCN(c2ccccc2F)CC1 </SMILES> | {"source_smiles": "OC(COCc1ccccc1)CN1CCNCC1", "properties": {"plogp": {"source": -0.46, "target": 1.08, "change": 1.54}, "qed": {"source": 0.77, "target": 0.84, "change": 0.07}, "drd2": {"source": 0.0, "target": 0.24, "change": 0.24}, "bbbp": {"source": 0.63, "target": 0.94, "change": 0.31}, "mutagenicity": {"source": ... | bbbp+drd2+plogp | OC(COCc1ccccc1)CN1CCNCC1 | OC(COCc1ccccc1)CN1CCN(c2ccccc2F)CC1 | {
"plogp": {
"source": -0.46,
"target": 1.08,
"change": 1.54
},
"qed": {
"source": 0.77,
"target": 0.84,
"change": 0.07
},
"drd2": {
"source": 0,
"target": 0.24,
"change": 0.24
},
"bbbp": {
"source": 0.63,
"target": 0.94,
"change": 0.31
},
"mutagenicity"... | 0 | train | seen | OC(COCc1ccccc1)CN1CCN(c2ccccc2F)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:2c1a9afd7c8054bc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)N1CCc2ccc3c(C(=O)O)c(O)c(Cc4ccc(Cl)cc4)nc3c2C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pen... | <SMILES> CC(C)N1CCc2ccc3c(C(=O)O)c(O)c(Cc4ccc(Cl)cc4)nc3c2C1 </SMILES> | {"source_smiles": "CS(=O)(=O)N1CCc2ccc3c(C(=O)O)c(O)c(Cc4ccc(Cl)cc4)nc3c2C1", "properties": {"plogp": {"source": 1.11, "target": 2.16, "change": 1.05}, "qed": {"source": 0.64, "target": 0.65, "change": 0.01}, "drd2": {"source": 0.0, "target": 0.25, "change": 0.25}, "bbbp": {"source": 0.17, "target": 0.42, "change": 0.2... | bbbp+drd2+plogp | CS(=O)(=O)N1CCc2ccc3c(C(=O)O)c(O)c(Cc4ccc(Cl)cc4)nc3c2C1 | CC(C)N1CCc2ccc3c(C(=O)O)c(O)c(Cc4ccc(Cl)cc4)nc3c2C1 | {
"plogp": {
"source": 1.11,
"target": 2.16,
"change": 1.05
},
"qed": {
"source": 0.64,
"target": 0.65,
"change": 0.01
},
"drd2": {
"source": 0,
"target": 0.25,
"change": 0.25
},
"bbbp": {
"source": 0.17,
"target": 0.42,
"change": 0.25
},
"mutagenicity":... | 2 | train | seen | CC(C)N1CCc2ccc3c(C(=O)O)c(O)c(Cc4ccc(Cl)cc4)nc3c2C1 | bbbp+drd2+plogp |
mumoinstruct:train:9442f2f75f4f0d84 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCC(O)C3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pena... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCN(CC)CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCC(O)C3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.11, "target": 0.97, "change": 1.08}, "qed": {"source": 0.62, "target": 0.49, "change": -0.13}, "drd2": {"source": 0.01, "target": 0.36, "change": 0.35}, "bbbp": {"source": 0.43, "target": 0.73, "change": 0... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CCC(O)C3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCN(CC)CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.11,
"target": 0.97,
"change": 1.08
},
"qed": {
"source": 0.62,
"target": 0.49,
"change": -0.13
},
"drd2": {
"source": 0.01,
"target": 0.36,
"change": 0.35
},
"bbbp": {
"source": 0.43,
"target": 0.73,
"change": 0.3
},
"mutagenici... | 5 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCN(CC)CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:ff7185da73b59cbe | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc(N2CCN(CCCc3cn[nH]c3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
... | <SMILES> Fc1ccc(N2CCN(CCCc3cn[nH]c3)CC2)cc1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc(N2CCN(CCCc3cn[nH]c3)CC2)cc1", "properties": {"plogp": {"source": -0.03, "target": 1.18, "change": 1.21}, "qed": {"source": 0.8, "target": 0.92, "change": 0.12}, "drd2": {"source": 0.26, "target": 0.69, "change": 0.43}, "bbbp": {"source": 0.54, "target": 0.93, "change": 0.39}, "mutagen... | bbbp+drd2+plogp | NS(=O)(=O)c1ccc(N2CCN(CCCc3cn[nH]c3)CC2)cc1 | Fc1ccc(N2CCN(CCCc3cn[nH]c3)CC2)cc1 | {
"plogp": {
"source": -0.03,
"target": 1.18,
"change": 1.21
},
"qed": {
"source": 0.8,
"target": 0.92,
"change": 0.12
},
"drd2": {
"source": 0.26,
"target": 0.69,
"change": 0.43
},
"bbbp": {
"source": 0.54,
"target": 0.93,
"change": 0.39
},
"mutagenicit... | 4 | train | seen | Fc1ccc(N2CCN(CCCc3cn[nH]c3)CC2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:e9a5ebccf4a3e6c6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CCN1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP... | <SMILES> CC(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 </SMILES> | {"source_smiles": "CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CCN1", "properties": {"plogp": {"source": -0.15, "target": 1.08, "change": 1.23}, "qed": {"source": 0.89, "target": 0.89, "change": 0.0}, "drd2": {"source": 0.04, "target": 0.32, "change": 0.28}, "bbbp": {"source": 0.32, "target": 0.63, "change": 0.31}, "mutag... | bbbp+drd2+plogp | CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CCN1 | CC(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | {
"plogp": {
"source": -0.15,
"target": 1.08,
"change": 1.23
},
"qed": {
"source": 0.89,
"target": 0.89,
"change": 0
},
"drd2": {
"source": 0.04,
"target": 0.32,
"change": 0.28
},
"bbbp": {
"source": 0.32,
"target": 0.63,
"change": 0.31
},
"mutagenicity"... | 0 | train | seen | CC(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:6ac16424e80c796e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(C(C)=O)ccc1OCCCN1CC[NH+](C)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your r... | <SMILES> COc1cc(C(C)=O)ccc1OCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1 </SMILES> | {"source_smiles": "COc1cc(C(C)=O)ccc1OCCCN1CC[NH+](C)CC1", "properties": {"plogp": {"source": -1.21, "target": 3.14, "change": 4.35}, "qed": {"source": 0.59, "target": 0.31, "change": -0.28}, "drd2": {"source": 0.02, "target": 0.44, "change": 0.42}, "bbbp": {"source": 0.65, "target": 0.9, "change": 0.25}, "mutagenicity... | bbbp+drd2+plogp | COc1cc(C(C)=O)ccc1OCCCN1CC[NH+](C)CC1 | COc1cc(C(C)=O)ccc1OCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1 | {
"plogp": {
"source": -1.21,
"target": 3.14,
"change": 4.35
},
"qed": {
"source": 0.59,
"target": 0.31,
"change": -0.28
},
"drd2": {
"source": 0.02,
"target": 0.44,
"change": 0.42
},
"bbbp": {
"source": 0.65,
"target": 0.9,
"change": 0.25
},
"mutagenici... | 0 | train | seen | COc1cc(C(C)=O)ccc1OCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:ba22a9e758333482 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc([N+]4([O-])CC[N+](C)([O-])CC4)ccc3OC(F)(F)F)ncc1CC2 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water pa... | <SMILES> CCN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)CC1 </SMILES> | {"source_smiles": "Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc([N+]4([O-])CC[N+](C)([O-])CC4)ccc3OC(F)(F)F)ncc1CC2", "properties": {"plogp": {"source": -0.85, "target": 0.57, "change": 1.42}, "qed": {"source": 0.37, "target": 0.51, "change": 0.14}, "drd2": {"source": 0.02, "target": 0.43, "change": 0.41}, "bbbp": {"source": 0.41, "ta... | bbbp+drd2+plogp | Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc([N+]4([O-])CC[N+](C)([O-])CC4)ccc3OC(F)(F)F)ncc1CC2 | CCN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)CC1 | {
"plogp": {
"source": -0.85,
"target": 0.57,
"change": 1.42
},
"qed": {
"source": 0.37,
"target": 0.51,
"change": 0.14
},
"drd2": {
"source": 0.02,
"target": 0.43,
"change": 0.41
},
"bbbp": {
"source": 0.41,
"target": 0.9,
"change": 0.49
},
"mutagenicit... | 1 | train | seen | CCN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:2fbe1866d1a52bef | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(N2CCC3(CCNC3=O)CC2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)... | <SMILES> CCc1ncnc(N2CCN(C3CC3)CC2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(N2CCC3(CCNC3=O)CC2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -1.11, "target": -0.01, "change": 1.1}, "qed": {"source": 0.77, "target": 0.85, "change": 0.08}, "drd2": {"source": 0.01, "target": 0.65, "change": 0.64}, "bbbp": {"source": 0.65, "target": 0.91, "change": 0.26}, "mutag... | bbbp+drd2+plogp | CCc1ncnc(N2CCC3(CCNC3=O)CC2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(N2CCN(C3CC3)CC2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -1.11,
"target": -0.01,
"change": 1.1
},
"qed": {
"source": 0.77,
"target": 0.85,
"change": 0.08
},
"drd2": {
"source": 0.01,
"target": 0.65,
"change": 0.64
},
"bbbp": {
"source": 0.65,
"target": 0.91,
"change": 0.26
},
"mutagenici... | 5 | train | seen | CCc1ncnc(N2CCN(C3CC3)CC2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:89dba15f9d71c76a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CC(CO)N(CC(=O)N(C)C)CC3)cc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (p... | <SMILES> COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(CC(=O)N(C)C)CC3)cc12 </SMILES> | {"source_smiles": "COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CC(CO)N(CC(=O)N(C)C)CC3)cc12", "properties": {"plogp": {"source": -0.03, "target": 1.32, "change": 1.35}, "qed": {"source": 0.62, "target": 0.7, "change": 0.08}, "drd2": {"source": 0.35, "target": 0.6, "change": 0.25}, "bbbp": {"source": 0.46, "target": 0.9, "change": 0.... | bbbp+drd2+plogp | COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CC(CO)N(CC(=O)N(C)C)CC3)cc12 | COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(CC(=O)N(C)C)CC3)cc12 | {
"plogp": {
"source": -0.03,
"target": 1.32,
"change": 1.35
},
"qed": {
"source": 0.62,
"target": 0.7,
"change": 0.08
},
"drd2": {
"source": 0.35,
"target": 0.6,
"change": 0.25
},
"bbbp": {
"source": 0.46,
"target": 0.9,
"change": 0.44
},
"mutagenicity"... | 1 | train | seen | COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(CC(=O)N(C)C)CC3)cc12 | bbbp+drd2+plogp |
mumoinstruct:train:f0990713c0bdb773 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1ccc(C#CC2(O)CN3CCC2CC3)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your resp... | <SMILES> OC1(C#Cc2ccc(Oc3ccc(Br)cc3)cc2)CN2CCC1CC2 </SMILES> | {"source_smiles": "O=C(O)c1ccc(C#CC2(O)CN3CCC2CC3)cc1", "properties": {"plogp": {"source": -1.56, "target": 0.53, "change": 2.09}, "qed": {"source": 0.75, "target": 0.78, "change": 0.03}, "drd2": {"source": 0.02, "target": 0.65, "change": 0.63}, "bbbp": {"source": 0.49, "target": 0.88, "change": 0.39}, "mutagenicity": ... | bbbp+drd2+plogp | O=C(O)c1ccc(C#CC2(O)CN3CCC2CC3)cc1 | OC1(C#Cc2ccc(Oc3ccc(Br)cc3)cc2)CN2CCC1CC2 | {
"plogp": {
"source": -1.56,
"target": 0.53,
"change": 2.09
},
"qed": {
"source": 0.75,
"target": 0.78,
"change": 0.03
},
"drd2": {
"source": 0.02,
"target": 0.65,
"change": 0.63
},
"bbbp": {
"source": 0.49,
"target": 0.88,
"change": 0.39
},
"mutagenici... | 2 | train | seen | OC1(C#Cc2ccc(Oc3ccc(Br)cc3)cc2)CN2CCC1CC2 | bbbp+drd2+plogp |
mumoinstruct:train:1974e889e34f21a2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Cc1c[nH]c2ccccc12)N1CC[NH+](CC2CCOC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)... | <SMILES> O=C(Cc1c[nH]c2ccccc12)N1CCC(CN2CCOCC2)CC1 </SMILES> | {"source_smiles": "O=C(Cc1c[nH]c2ccccc12)N1CC[NH+](CC2CCOC2)CC1", "properties": {"plogp": {"source": -2.17, "target": 1.1, "change": 3.27}, "qed": {"source": 0.86, "target": 0.93, "change": 0.07}, "drd2": {"source": 0.03, "target": 0.36, "change": 0.33}, "bbbp": {"source": 0.59, "target": 0.98, "change": 0.39}, "mutage... | bbbp+drd2+plogp | O=C(Cc1c[nH]c2ccccc12)N1CC[NH+](CC2CCOC2)CC1 | O=C(Cc1c[nH]c2ccccc12)N1CCC(CN2CCOCC2)CC1 | {
"plogp": {
"source": -2.17,
"target": 1.1,
"change": 3.27
},
"qed": {
"source": 0.86,
"target": 0.93,
"change": 0.07
},
"drd2": {
"source": 0.03,
"target": 0.36,
"change": 0.33
},
"bbbp": {
"source": 0.59,
"target": 0.98,
"change": 0.39
},
"mutagenicit... | 4 | train | seen | O=C(Cc1c[nH]c2ccccc12)N1CCC(CN2CCOCC2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:f707f29002488541 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)c4cccc(O)c4O)CC3)c(F)cc2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient... | <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccccc4)CC3)c(F)cc2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)c4cccc(O)c4O)CC3)c(F)cc2c1=O", "properties": {"plogp": {"source": 0.81, "target": 1.82, "change": 1.01}, "qed": {"source": 0.5, "target": 0.68, "change": 0.18}, "drd2": {"source": 0.02, "target": 0.96, "change": 0.94}, "bbbp": {"source": 0.28, "target": 0.64, "change"... | bbbp+drd2+plogp | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)c4cccc(O)c4O)CC3)c(F)cc2c1=O | O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccccc4)CC3)c(F)cc2c1=O | {
"plogp": {
"source": 0.81,
"target": 1.82,
"change": 1.01
},
"qed": {
"source": 0.5,
"target": 0.68,
"change": 0.18
},
"drd2": {
"source": 0.02,
"target": 0.96,
"change": 0.94
},
"bbbp": {
"source": 0.28,
"target": 0.64,
"change": 0.36
},
"mutagenicity... | 5 | train | seen | O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccccc4)CC3)c(F)cc2c1=O | bbbp+drd2+plogp |
mumoinstruct:train:34d18a1df1c6fb3d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(CCCN1CCCS1(=O)=O)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (p... | <SMILES> CC(CCCN1CCc2ccccc2C1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 </SMILES> | {"source_smiles": "CC(CCCN1CCCS1(=O)=O)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1", "properties": {"plogp": {"source": 0.88, "target": 2.63, "change": 1.75}, "qed": {"source": 0.54, "target": 0.37, "change": -0.17}, "drd2": {"source": 0.01, "target": 0.43, "change": 0.42}, "bbbp": {"source": 0.62, "target": 0.83, "change":... | bbbp+drd2+plogp | CC(CCCN1CCCS1(=O)=O)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 | CC(CCCN1CCc2ccccc2C1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 | {
"plogp": {
"source": 0.88,
"target": 2.63,
"change": 1.75
},
"qed": {
"source": 0.54,
"target": 0.37,
"change": -0.17
},
"drd2": {
"source": 0.01,
"target": 0.43,
"change": 0.42
},
"bbbp": {
"source": 0.62,
"target": 0.83,
"change": 0.21
},
"mutagenici... | 5 | train | seen | CC(CCCN1CCc2ccccc2C1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:59ecc5e40a2cc6b4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCC4(CC3)CNC4)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient ... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCC4(CC3)CNC4)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": 0.03, "target": 1.06, "change": 1.03}, "qed": {"source": 0.57, "target": 0.56, "change": -0.01}, "drd2": {"source": 0.08, "target": 0.57, "change": 0.49}, "bbbp": {"source": 0.54, "target": 0.86, "change... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CCC4(CC3)CNC4)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": 0.03,
"target": 1.06,
"change": 1.03
},
"qed": {
"source": 0.57,
"target": 0.56,
"change": -0.01
},
"drd2": {
"source": 0.08,
"target": 0.57,
"change": 0.49
},
"bbbp": {
"source": 0.54,
"target": 0.86,
"change": 0.32
},
"mutagenici... | 4 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:db3b1bb8e8716b83 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(CCn1cnc2ccsc2c1=O)CC[NH+]1CCCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your resp... | <SMILES> CN(CCc1ccc2c(c1)CCC2)CCn1cnc2ccsc2c1=O </SMILES> | {"source_smiles": "CN(CCn1cnc2ccsc2c1=O)CC[NH+]1CCCC1", "properties": {"plogp": {"source": -2.5, "target": 1.29, "change": 3.79}, "qed": {"source": 0.82, "target": 0.68, "change": -0.14}, "drd2": {"source": 0.08, "target": 0.52, "change": 0.44}, "bbbp": {"source": 0.74, "target": 0.99, "change": 0.25}, "mutagenicity": ... | bbbp+drd2+plogp | CN(CCn1cnc2ccsc2c1=O)CC[NH+]1CCCC1 | CN(CCc1ccc2c(c1)CCC2)CCn1cnc2ccsc2c1=O | {
"plogp": {
"source": -2.5,
"target": 1.29,
"change": 3.79
},
"qed": {
"source": 0.82,
"target": 0.68,
"change": -0.14
},
"drd2": {
"source": 0.08,
"target": 0.52,
"change": 0.44
},
"bbbp": {
"source": 0.74,
"target": 0.99,
"change": 0.25
},
"mutagenici... | 0 | train | seen | CN(CCc1ccc2c(c1)CCC2)CCn1cnc2ccsc2c1=O | bbbp+drd2+plogp |
mumoinstruct:train:b9b2e678a5501daf | 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 DRD2 inhibition and increase Penalized octanol-wate... | <SMILES> O=[N+]([O-])c1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4", "properties": {"plogp": {"source": -28.81, "target": -19.21, "change": 9.6}, "qed": {"source": 0.26, "target": 0.41, "change": 0.15}, "drd2": {"source": 0.04, "target": 0.82, "change": 0.78}, "bbbp": {"source": 0.5... | bbbp+drd2+plogp | Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 | O=[N+]([O-])c1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -28.81,
"target": -19.21,
"change": 9.6
},
"qed": {
"source": 0.26,
"target": 0.41,
"change": 0.15
},
"drd2": {
"source": 0.04,
"target": 0.82,
"change": 0.78
},
"bbbp": {
"source": 0.57,
"target": 0.9,
"change": 0.33
},
"mutagenic... | 2 | train | seen | O=[N+]([O-])c1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | bbbp+drd2+plogp |
mumoinstruct:train:14b4fb91ad78fff8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2[nH]nnc2cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)... | <SMILES> COc1cc(N)c(Br)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 </SMILES> | {"source_smiles": "COc1cc2[nH]nnc2cc1C(=O)NCC1CN(Cc2ccccc2)CCO1", "properties": {"plogp": {"source": -0.35, "target": 0.79, "change": 1.14}, "qed": {"source": 0.67, "target": 0.68, "change": 0.01}, "drd2": {"source": 0.06, "target": 0.99, "change": 0.93}, "bbbp": {"source": 0.72, "target": 0.96, "change": 0.24}, "mutag... | bbbp+drd2+plogp | COc1cc2[nH]nnc2cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 | COc1cc(N)c(Br)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 | {
"plogp": {
"source": -0.35,
"target": 0.79,
"change": 1.14
},
"qed": {
"source": 0.67,
"target": 0.68,
"change": 0.01
},
"drd2": {
"source": 0.06,
"target": 0.99,
"change": 0.93
},
"bbbp": {
"source": 0.72,
"target": 0.96,
"change": 0.24
},
"mutagenici... | 5 | train | seen | COc1cc(N)c(Br)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 | bbbp+drd2+plogp |
mumoinstruct:train:b5d3770643b3191c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OCC1CCC[NH+]1CC1CCCN1CC(O)c1cccc(Cl)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your ... | <SMILES> OC(CN1CCCC1C[NH+]1CCCC1Cc1nc2ccccc2s1)c1cccc(Cl)c1 </SMILES> | {"source_smiles": "OCC1CCC[NH+]1CC1CCCN1CC(O)c1cccc(Cl)c1", "properties": {"plogp": {"source": -2.82, "target": -0.61, "change": 2.21}, "qed": {"source": 0.72, "target": 0.57, "change": -0.15}, "drd2": {"source": 0.29, "target": 0.8, "change": 0.51}, "bbbp": {"source": 0.18, "target": 0.54, "change": 0.36}, "mutagenici... | bbbp+drd2+plogp | OCC1CCC[NH+]1CC1CCCN1CC(O)c1cccc(Cl)c1 | OC(CN1CCCC1C[NH+]1CCCC1Cc1nc2ccccc2s1)c1cccc(Cl)c1 | {
"plogp": {
"source": -2.82,
"target": -0.61,
"change": 2.21
},
"qed": {
"source": 0.72,
"target": 0.57,
"change": -0.15
},
"drd2": {
"source": 0.29,
"target": 0.8,
"change": 0.51
},
"bbbp": {
"source": 0.18,
"target": 0.54,
"change": 0.36
},
"mutagenic... | 0 | train | seen | OC(CN1CCCC1C[NH+]1CCCC1Cc1nc2ccccc2s1)c1cccc(Cl)c1 | bbbp+drd2+plogp |
mumoinstruct:train:3bd1eb552b7f1f0b | 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 DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized l... | <SMILES> CNc1cc(OC)c(C(=O)NCC2CN(Cc3ccccc3)CCO2)cc1Cl </SMILES> | {"source_smiles": "COc1ccc(S(N)(=O)=O)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1", "properties": {"plogp": {"source": -0.27, "target": 1.04, "change": 1.31}, "qed": {"source": 0.69, "target": 0.74, "change": 0.05}, "drd2": {"source": 0.02, "target": 0.92, "change": 0.9}, "bbbp": {"source": 0.68, "target": 0.93, "change": 0.25}, "mu... | bbbp+drd2+plogp | COc1ccc(S(N)(=O)=O)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 | CNc1cc(OC)c(C(=O)NCC2CN(Cc3ccccc3)CCO2)cc1Cl | {
"plogp": {
"source": -0.27,
"target": 1.04,
"change": 1.31
},
"qed": {
"source": 0.69,
"target": 0.74,
"change": 0.05
},
"drd2": {
"source": 0.02,
"target": 0.92,
"change": 0.9
},
"bbbp": {
"source": 0.68,
"target": 0.93,
"change": 0.25
},
"mutagenicit... | 1 | train | seen | CNc1cc(OC)c(C(=O)NCC2CN(Cc3ccccc3)CCO2)cc1Cl | bbbp+drd2+plogp |
mumoinstruct:train:89f786e2cf107a6a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(CC(=O)N(C)C)C(CO)C3)cc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (p... | <SMILES> COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(CC(=O)N(C)C)CC3)cc12 </SMILES> | {"source_smiles": "COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(CC(=O)N(C)C)C(CO)C3)cc12", "properties": {"plogp": {"source": 0.01, "target": 1.32, "change": 1.31}, "qed": {"source": 0.62, "target": 0.7, "change": 0.08}, "drd2": {"source": 0.32, "target": 0.6, "change": 0.28}, "bbbp": {"source": 0.53, "target": 0.9, "change": 0.3... | bbbp+drd2+plogp | COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(CC(=O)N(C)C)C(CO)C3)cc12 | COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(CC(=O)N(C)C)CC3)cc12 | {
"plogp": {
"source": 0.01,
"target": 1.32,
"change": 1.31
},
"qed": {
"source": 0.62,
"target": 0.7,
"change": 0.08
},
"drd2": {
"source": 0.32,
"target": 0.6,
"change": 0.28
},
"bbbp": {
"source": 0.53,
"target": 0.9,
"change": 0.37
},
"mutagenicity":... | 4 | train | seen | COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(CC(=O)N(C)C)CC3)cc12 | bbbp+drd2+plogp |
mumoinstruct:train:faab5b0acac27bdc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)NO)CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalize... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)NO)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -1.12, "target": 0.58, "change": 1.7}, "qed": {"source": 0.51, "target": 0.66, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.51, "change": 0.51}, "bbbp": {"source": 0.5, "target": 0.71, "change": 0.21}, "m... | bbbp+drd2+plogp | CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)NO)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.12,
"target": 0.58,
"change": 1.7
},
"qed": {
"source": 0.51,
"target": 0.66,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0.51,
"change": 0.51
},
"bbbp": {
"source": 0.5,
"target": 0.71,
"change": 0.21
},
"mutagenicity": ... | 4 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 | bbbp+drd2+plogp |
mumoinstruct:train:a5078b836cb06077 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized lo... | <SMILES> CC(C)(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 </SMILES> | {"source_smiles": "O=CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1", "properties": {"plogp": {"source": -0.02, "target": 1.2, "change": 1.22}, "qed": {"source": 0.84, "target": 0.88, "change": 0.04}, "drd2": {"source": 0.0, "target": 0.24, "change": 0.24}, "bbbp": {"source": 0.49, "target": 0.7, "change": 0.21}, "mutag... | bbbp+drd2+plogp | O=CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | CC(C)(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | {
"plogp": {
"source": -0.02,
"target": 1.2,
"change": 1.22
},
"qed": {
"source": 0.84,
"target": 0.88,
"change": 0.04
},
"drd2": {
"source": 0,
"target": 0.24,
"change": 0.24
},
"bbbp": {
"source": 0.49,
"target": 0.7,
"change": 0.21
},
"mutagenicity": ... | 5 | train | seen | CC(C)(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:a7ee0795d6db6f36 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C=CCN1CCC23c4c5ccc(O)c4OC2C(=NN=C2CCC4(O)C6Cc7ccc(O)c8c7C4(CCN6CC=C)C2O8)CCC3(O)C1C5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-wate... | <SMILES> C=CCN1CCC23c4c5ccc(O)c4OC2C(=NNC(=O)c2ccccc2)CCC3(O)C1C5 </SMILES> | {"source_smiles": "C=CCN1CCC23c4c5ccc(O)c4OC2C(=NN=C2CCC4(O)C6Cc7ccc(O)c8c7C4(CCN6CC=C)C2O8)CCC3(O)C1C5", "properties": {"plogp": {"source": -28.59, "target": -26.81, "change": 1.78}, "qed": {"source": 0.29, "target": 0.5, "change": 0.21}, "drd2": {"source": 0.03, "target": 0.41, "change": 0.38}, "bbbp": {"source": 0.6... | bbbp+drd2+plogp | C=CCN1CCC23c4c5ccc(O)c4OC2C(=NN=C2CCC4(O)C6Cc7ccc(O)c8c7C4(CCN6CC=C)C2O8)CCC3(O)C1C5 | C=CCN1CCC23c4c5ccc(O)c4OC2C(=NNC(=O)c2ccccc2)CCC3(O)C1C5 | {
"plogp": {
"source": -28.59,
"target": -26.81,
"change": 1.78
},
"qed": {
"source": 0.29,
"target": 0.5,
"change": 0.21
},
"drd2": {
"source": 0.03,
"target": 0.41,
"change": 0.38
},
"bbbp": {
"source": 0.62,
"target": 0.84,
"change": 0.22
},
"mutageni... | 2 | train | seen | C=CCN1CCC23c4c5ccc(O)c4OC2C(=NNC(=O)c2ccccc2)CCC3(O)C1C5 | bbbp+drd2+plogp |
mumoinstruct:train:35683a91db1220dc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2ccc(OCCC(O)CO)cc21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized ... | <SMILES> O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2ccc(OCCCN3CCOCC3)cc21 </SMILES> | {"source_smiles": "O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2ccc(OCCC(O)CO)cc21", "properties": {"plogp": {"source": -1.97, "target": -0.75, "change": 1.22}, "qed": {"source": 0.52, "target": 0.48, "change": -0.04}, "drd2": {"source": 0.06, "target": 0.51, "change": 0.45}, "bbbp": {"source": 0.51, "target": 0.83, "change": 0.32},... | bbbp+drd2+plogp | O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2ccc(OCCC(O)CO)cc21 | O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2ccc(OCCCN3CCOCC3)cc21 | {
"plogp": {
"source": -1.97,
"target": -0.75,
"change": 1.22
},
"qed": {
"source": 0.52,
"target": 0.48,
"change": -0.04
},
"drd2": {
"source": 0.06,
"target": 0.51,
"change": 0.45
},
"bbbp": {
"source": 0.51,
"target": 0.83,
"change": 0.32
},
"mutageni... | 1 | train | seen | O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2ccc(OCCCN3CCOCC3)cc21 | bbbp+drd2+plogp |
mumoinstruct:train:27eb0d71f6a756af | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CC2CCC(C1)N2Cc1ccc2cc(F)ccc2c1)N1CCCN(C(=O)c2c(O)cccc2F)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffi... | <SMILES> O=C(NC1CC2CCC(C1)N2Cc1ccc2cc(F)ccc2c1)N1CCCN(Cc2c(Cl)cccc2Cl)CC1 </SMILES> | {"source_smiles": "O=C(NC1CC2CCC(C1)N2Cc1ccc2cc(F)ccc2c1)N1CCCN(C(=O)c2c(O)cccc2F)CC1", "properties": {"plogp": {"source": -2.88, "target": -1.51, "change": 1.37}, "qed": {"source": 0.49, "target": 0.37, "change": -0.12}, "drd2": {"source": 0.09, "target": 0.38, "change": 0.29}, "bbbp": {"source": 0.74, "target": 0.96,... | bbbp+drd2+plogp | O=C(NC1CC2CCC(C1)N2Cc1ccc2cc(F)ccc2c1)N1CCCN(C(=O)c2c(O)cccc2F)CC1 | O=C(NC1CC2CCC(C1)N2Cc1ccc2cc(F)ccc2c1)N1CCCN(Cc2c(Cl)cccc2Cl)CC1 | {
"plogp": {
"source": -2.88,
"target": -1.51,
"change": 1.37
},
"qed": {
"source": 0.49,
"target": 0.37,
"change": -0.12
},
"drd2": {
"source": 0.09,
"target": 0.38,
"change": 0.29
},
"bbbp": {
"source": 0.74,
"target": 0.96,
"change": 0.22
},
"mutageni... | 5 | train | seen | O=C(NC1CC2CCC(C1)N2Cc1ccc2cc(F)ccc2c1)N1CCCN(Cc2c(Cl)cccc2Cl)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:36afd8e01decb047 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1Cn2cc(C(=O)O)c(=O)c3cc(F)c(N4CCCNCC4)c(c32)S1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized l... | <SMILES> CC1Cn2cc(C(=O)O)c(=O)c3cc(F)c(N4CCN(Cc5ccc(F)cc5F)CC4)c(c32)S1 </SMILES> | {"source_smiles": "CC1Cn2cc(C(=O)O)c(=O)c3cc(F)c(N4CCCNCC4)c(c32)S1", "properties": {"plogp": {"source": -4.09, "target": 0.81, "change": 4.9}, "qed": {"source": 0.84, "target": 0.6, "change": -0.24}, "drd2": {"source": 0.08, "target": 0.42, "change": 0.34}, "bbbp": {"source": 0.13, "target": 0.34, "change": 0.21}, "mu... | bbbp+drd2+plogp | CC1Cn2cc(C(=O)O)c(=O)c3cc(F)c(N4CCCNCC4)c(c32)S1 | CC1Cn2cc(C(=O)O)c(=O)c3cc(F)c(N4CCN(Cc5ccc(F)cc5F)CC4)c(c32)S1 | {
"plogp": {
"source": -4.09,
"target": 0.81,
"change": 4.9
},
"qed": {
"source": 0.84,
"target": 0.6,
"change": -0.24
},
"drd2": {
"source": 0.08,
"target": 0.42,
"change": 0.34
},
"bbbp": {
"source": 0.13,
"target": 0.34,
"change": 0.21
},
"mutagenicit... | 1 | train | seen | CC1Cn2cc(C(=O)O)c(=O)c3cc(F)c(N4CCN(Cc5ccc(F)cc5F)CC4)c(c32)S1 | bbbp+drd2+plogp |
mumoinstruct:train:dad318b85ea08143 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalize... | <SMILES> CN1CCN(c2c(F)c(OCc3ccccc3)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1 </SMILES> | {"source_smiles": "CN1CCN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1", "properties": {"plogp": {"source": 0.04, "target": 1.4, "change": 1.36}, "qed": {"source": 0.79, "target": 0.59, "change": -0.2}, "drd2": {"source": 0.24, "target": 0.76, "change": 0.52}, "bbbp": {"source": 0.37, "target": 0.59, "change": 0.22}, "... | bbbp+drd2+plogp | CN1CCN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1 | CN1CCN(c2c(F)c(OCc3ccccc3)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1 | {
"plogp": {
"source": 0.04,
"target": 1.4,
"change": 1.36
},
"qed": {
"source": 0.79,
"target": 0.59,
"change": -0.2
},
"drd2": {
"source": 0.24,
"target": 0.76,
"change": 0.52
},
"bbbp": {
"source": 0.37,
"target": 0.59,
"change": 0.22
},
"mutagenicity... | 2 | train | seen | CN1CCN(c2c(F)c(OCc3ccccc3)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:1f352b6774320676 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> [NH3+]C1CCN(CC(=O)NCc2nccs2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your respons... | <SMILES> O=C(CN1CCC(c2cccc(Br)c2)CC1)NCc1nccs1 </SMILES> | {"source_smiles": "[NH3+]C1CCN(CC(=O)NCc2nccs2)CC1", "properties": {"plogp": {"source": -1.88, "target": 1.81, "change": 3.69}, "qed": {"source": 0.76, "target": 0.85, "change": 0.09}, "drd2": {"source": 0.01, "target": 0.33, "change": 0.32}, "bbbp": {"source": 0.66, "target": 0.98, "change": 0.32}, "mutagenicity": {"s... | bbbp+drd2+plogp | [NH3+]C1CCN(CC(=O)NCc2nccs2)CC1 | O=C(CN1CCC(c2cccc(Br)c2)CC1)NCc1nccs1 | {
"plogp": {
"source": -1.88,
"target": 1.81,
"change": 3.69
},
"qed": {
"source": 0.76,
"target": 0.85,
"change": 0.09
},
"drd2": {
"source": 0.01,
"target": 0.33,
"change": 0.32
},
"bbbp": {
"source": 0.66,
"target": 0.98,
"change": 0.32
},
"mutagenici... | 2 | train | seen | O=C(CN1CCC(c2cccc(Br)c2)CC1)NCc1nccs1 | bbbp+drd2+plogp |
mumoinstruct:train:cf68b996c3f8ba05 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cc(CN2CCC(n3cccn3)CC2)c2ccccn2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Y... | <SMILES> O=C(O)c1cc(CN2CCC(c3ccc(Br)cc3)CC2)c2ccccn2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cc(CN2CCC(n3cccn3)CC2)c2ccccn2c1=O", "properties": {"plogp": {"source": 0.43, "target": 2.19, "change": 1.76}, "qed": {"source": 0.78, "target": 0.66, "change": -0.12}, "drd2": {"source": 0.04, "target": 0.51, "change": 0.47}, "bbbp": {"source": 0.58, "target": 0.81, "change": 0.23}, "mutagen... | bbbp+drd2+plogp | O=C(O)c1cc(CN2CCC(n3cccn3)CC2)c2ccccn2c1=O | O=C(O)c1cc(CN2CCC(c3ccc(Br)cc3)CC2)c2ccccn2c1=O | {
"plogp": {
"source": 0.43,
"target": 2.19,
"change": 1.76
},
"qed": {
"source": 0.78,
"target": 0.66,
"change": -0.12
},
"drd2": {
"source": 0.04,
"target": 0.51,
"change": 0.47
},
"bbbp": {
"source": 0.58,
"target": 0.81,
"change": 0.23
},
"mutagenici... | 4 | train | seen | O=C(O)c1cc(CN2CCC(c3ccc(Br)cc3)CC2)c2ccccn2c1=O | bbbp+drd2+plogp |
mumoinstruct:train:68bb39350eb78ca0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CC4(CNC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (p... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C(C)CC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CC4(CNC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.55, "target": 0.78, "change": 1.33}, "qed": {"source": 0.6, "target": 0.55, "change": -0.05}, "drd2": {"source": 0.06, "target": 0.32, "change": 0.26}, "bbbp": {"source": 0.43, "target": 0.7, "change": ... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC4(CNC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(C(C)CC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.55,
"target": 0.78,
"change": 1.33
},
"qed": {
"source": 0.6,
"target": 0.55,
"change": -0.05
},
"drd2": {
"source": 0.06,
"target": 0.32,
"change": 0.26
},
"bbbp": {
"source": 0.43,
"target": 0.7,
"change": 0.27
},
"mutagenicit... | 2 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C(C)CC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:9e2f4a0329fd0064 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)=CCc1cc(C(=O)Nc2cc3ccc(OC4OCC(O)C4O)c(C)c3oc2=O)ccc1O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (p... | <SMILES> CC(C)=CCc1cc(C(=O)Nc2cc3ccc(OCCCN4CCNCC4)c(C)c3oc2=O)ccc1O </SMILES> | {"source_smiles": "CC(C)=CCc1cc(C(=O)Nc2cc3ccc(OC4OCC(O)C4O)c(C)c3oc2=O)ccc1O", "properties": {"plogp": {"source": -0.35, "target": 1.69, "change": 2.04}, "qed": {"source": 0.31, "target": 0.23, "change": -0.08}, "drd2": {"source": 0.0, "target": 0.33, "change": 0.33}, "bbbp": {"source": 0.12, "target": 0.48, "change":... | bbbp+drd2+plogp | CC(C)=CCc1cc(C(=O)Nc2cc3ccc(OC4OCC(O)C4O)c(C)c3oc2=O)ccc1O | CC(C)=CCc1cc(C(=O)Nc2cc3ccc(OCCCN4CCNCC4)c(C)c3oc2=O)ccc1O | {
"plogp": {
"source": -0.35,
"target": 1.69,
"change": 2.04
},
"qed": {
"source": 0.31,
"target": 0.23,
"change": -0.08
},
"drd2": {
"source": 0,
"target": 0.33,
"change": 0.33
},
"bbbp": {
"source": 0.12,
"target": 0.48,
"change": 0.36
},
"mutagenicity... | 5 | train | seen | CC(C)=CCc1cc(C(=O)Nc2cc3ccc(OCCCN4CCNCC4)c(C)c3oc2=O)ccc1O | bbbp+drd2+plogp |
mumoinstruct:train:fd122a9d52cb38f6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1N </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP... | <SMILES> CC(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 </SMILES> | {"source_smiles": "NC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1N", "properties": {"plogp": {"source": -1.56, "target": 1.08, "change": 2.64}, "qed": {"source": 0.75, "target": 0.89, "change": 0.14}, "drd2": {"source": 0.03, "target": 0.32, "change": 0.29}, "bbbp": {"source": 0.3, "target": 0.63, "change": 0.33}, "mutag... | bbbp+drd2+plogp | NC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1N | CC(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | {
"plogp": {
"source": -1.56,
"target": 1.08,
"change": 2.64
},
"qed": {
"source": 0.75,
"target": 0.89,
"change": 0.14
},
"drd2": {
"source": 0.03,
"target": 0.32,
"change": 0.29
},
"bbbp": {
"source": 0.3,
"target": 0.63,
"change": 0.33
},
"mutagenicit... | 0 | train | seen | CC(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:153358f5e72d63e7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)=CCc1cc(C(=O)Nc2cc3ccc(OC4OCC(O)C4O)c(C)c3oc2=O)ccc1O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (p... | <SMILES> CCCN(CCC)CCCOc1ccc2cc(NC(=O)c3ccc(O)c(CC=C(C)C)c3)c(=O)oc2c1C </SMILES> | {"source_smiles": "CC(C)=CCc1cc(C(=O)Nc2cc3ccc(OC4OCC(O)C4O)c(C)c3oc2=O)ccc1O", "properties": {"plogp": {"source": -0.35, "target": 3.22, "change": 3.57}, "qed": {"source": 0.31, "target": 0.15, "change": -0.16}, "drd2": {"source": 0.0, "target": 0.23, "change": 0.23}, "bbbp": {"source": 0.12, "target": 0.58, "change":... | bbbp+drd2+plogp | CC(C)=CCc1cc(C(=O)Nc2cc3ccc(OC4OCC(O)C4O)c(C)c3oc2=O)ccc1O | CCCN(CCC)CCCOc1ccc2cc(NC(=O)c3ccc(O)c(CC=C(C)C)c3)c(=O)oc2c1C | {
"plogp": {
"source": -0.35,
"target": 3.22,
"change": 3.57
},
"qed": {
"source": 0.31,
"target": 0.15,
"change": -0.16
},
"drd2": {
"source": 0,
"target": 0.23,
"change": 0.23
},
"bbbp": {
"source": 0.12,
"target": 0.58,
"change": 0.46
},
"mutagenicity... | 1 | train | seen | CCCN(CCC)CCCOc1ccc2cc(NC(=O)c3ccc(O)c(CC=C(C)C)c3)c(=O)oc2c1C | bbbp+drd2+plogp |
mumoinstruct:train:3fa640acc4e24f80 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CC[S+]([O-])CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficie... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCC(C)CC4)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CC[S+]([O-])CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": 0.05, "target": 1.31, "change": 1.26}, "qed": {"source": 0.46, "target": 0.49, "change": 0.03}, "drd2": {"source": 0.02, "target": 0.31, "change": 0.29}, "bbbp": {"source": 0.44, "target": 0.74, "chan... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC[S+]([O-])CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCC(C)CC4)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": 0.05,
"target": 1.31,
"change": 1.26
},
"qed": {
"source": 0.46,
"target": 0.49,
"change": 0.03
},
"drd2": {
"source": 0.02,
"target": 0.31,
"change": 0.29
},
"bbbp": {
"source": 0.44,
"target": 0.74,
"change": 0.3
},
"mutagenicity... | 2 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCC(C)CC4)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:1f588880c612e377 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OCCN1CCN(CC(O)COc2ccc(Cl)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your respon... | <SMILES> OC(COc1ccc(Cl)cc1)CN1CCN(c2cccc(Cl)c2)CC1 </SMILES> | {"source_smiles": "OCCN1CCN(CC(O)COc2ccc(Cl)cc2)CC1", "properties": {"plogp": {"source": -0.23, "target": 1.8, "change": 2.03}, "qed": {"source": 0.78, "target": 0.83, "change": 0.05}, "drd2": {"source": 0.0, "target": 0.25, "change": 0.25}, "bbbp": {"source": 0.64, "target": 0.92, "change": 0.28}, "mutagenicity": {"so... | bbbp+drd2+plogp | OCCN1CCN(CC(O)COc2ccc(Cl)cc2)CC1 | OC(COc1ccc(Cl)cc1)CN1CCN(c2cccc(Cl)c2)CC1 | {
"plogp": {
"source": -0.23,
"target": 1.8,
"change": 2.03
},
"qed": {
"source": 0.78,
"target": 0.83,
"change": 0.05
},
"drd2": {
"source": 0,
"target": 0.25,
"change": 0.25
},
"bbbp": {
"source": 0.64,
"target": 0.92,
"change": 0.28
},
"mutagenicity":... | 1 | train | seen | OC(COc1ccc(Cl)cc1)CN1CCN(c2cccc(Cl)c2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:ea0a2bbfba3b4da0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2c(c1OC1OC(CO)C(O)C(O)C1O)CN1CCc3cc4c(cc3C1C2)OCO4 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pe... | <SMILES> COc1ccc2c(c1O)CN1CCc3cc4c(cc3C1C2)OCO4 </SMILES> | {"source_smiles": "COc1ccc2c(c1OC1OC(CO)C(O)C(O)C1O)CN1CCc3cc4c(cc3C1C2)OCO4", "properties": {"plogp": {"source": -2.74, "target": 0.41, "change": 3.15}, "qed": {"source": 0.48, "target": 0.87, "change": 0.39}, "drd2": {"source": 0.03, "target": 0.24, "change": 0.21}, "bbbp": {"source": 0.38, "target": 0.97, "change": ... | bbbp+drd2+plogp | COc1ccc2c(c1OC1OC(CO)C(O)C(O)C1O)CN1CCc3cc4c(cc3C1C2)OCO4 | COc1ccc2c(c1O)CN1CCc3cc4c(cc3C1C2)OCO4 | {
"plogp": {
"source": -2.74,
"target": 0.41,
"change": 3.15
},
"qed": {
"source": 0.48,
"target": 0.87,
"change": 0.39
},
"drd2": {
"source": 0.03,
"target": 0.24,
"change": 0.21
},
"bbbp": {
"source": 0.38,
"target": 0.97,
"change": 0.59
},
"mutagenici... | 5 | train | seen | COc1ccc2c(c1O)CN1CCc3cc4c(cc3C1C2)OCO4 | bbbp+drd2+plogp |
mumoinstruct:train:339a4a4d90817df1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CC[S+]([O-])CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficien... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCN(C)CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CC[S+]([O-])CC3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.32, "target": 0.71, "change": 1.03}, "qed": {"source": 0.47, "target": 0.52, "change": 0.05}, "drd2": {"source": 0.02, "target": 0.39, "change": 0.37}, "bbbp": {"source": 0.49, "target": 0.72, "chan... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC[S+]([O-])CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCN(C)CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.32,
"target": 0.71,
"change": 1.03
},
"qed": {
"source": 0.47,
"target": 0.52,
"change": 0.05
},
"drd2": {
"source": 0.02,
"target": 0.39,
"change": 0.37
},
"bbbp": {
"source": 0.49,
"target": 0.72,
"change": 0.23
},
"mutagenici... | 4 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCN(C)CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:bbffc96f07458221 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)c(OC)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pen... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCC(C)CC4)C3)c(OC)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)c(OC)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.88, "target": 0.86, "change": 1.74}, "qed": {"source": 0.58, "target": 0.5, "change": -0.08}, "drd2": {"source": 0.01, "target": 0.23, "change": 0.22}, "bbbp": {"source": 0.25, "target": 0.63, "change": 0... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)c(OC)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCC(C)CC4)C3)c(OC)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.88,
"target": 0.86,
"change": 1.74
},
"qed": {
"source": 0.58,
"target": 0.5,
"change": -0.08
},
"drd2": {
"source": 0.01,
"target": 0.23,
"change": 0.22
},
"bbbp": {
"source": 0.25,
"target": 0.63,
"change": 0.38
},
"mutagenici... | 2 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCC(C)CC4)C3)c(OC)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:ee0a0b1b617d4e06 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCCN(C(=O)N2CCOCC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficien... | <SMILES> CCCN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1 </SMILES> | {"source_smiles": "O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCCN(C(=O)N2CCOCC2)CC1", "properties": {"plogp": {"source": -2.9, "target": 1.32, "change": 4.22}, "qed": {"source": 0.6, "target": 0.7, "change": 0.1}, "drd2": {"source": 0.01, "target": 0.57, "change": 0.56}, "bbbp": {"source": 0.59, "target": 0.88, "change":... | bbbp+drd2+plogp | O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCCN(C(=O)N2CCOCC2)CC1 | CCCN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1 | {
"plogp": {
"source": -2.9,
"target": 1.32,
"change": 4.22
},
"qed": {
"source": 0.6,
"target": 0.7,
"change": 0.1
},
"drd2": {
"source": 0.01,
"target": 0.57,
"change": 0.56
},
"bbbp": {
"source": 0.59,
"target": 0.88,
"change": 0.29
},
"mutagenicity":... | 4 | train | seen | CCCN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:3d17c94ba4d2d863 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)N1CCN(S(C)(=O)=O)C(CN2CCC(c3cc(-c4ccncc4)c(-c4ccc(F)cc4)[nH]3)CC2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water part... | <SMILES> CC(=O)CN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1 </SMILES> | {"source_smiles": "CS(=O)(=O)N1CCN(S(C)(=O)=O)C(CN2CCC(c3cc(-c4ccncc4)c(-c4ccc(F)cc4)[nH]3)CC2)C1", "properties": {"plogp": {"source": 0.06, "target": 2.37, "change": 2.31}, "qed": {"source": 0.46, "target": 0.7, "change": 0.24}, "drd2": {"source": 0.42, "target": 0.94, "change": 0.52}, "bbbp": {"source": 0.7, "target"... | bbbp+drd2+plogp | CS(=O)(=O)N1CCN(S(C)(=O)=O)C(CN2CCC(c3cc(-c4ccncc4)c(-c4ccc(F)cc4)[nH]3)CC2)C1 | CC(=O)CN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1 | {
"plogp": {
"source": 0.06,
"target": 2.37,
"change": 2.31
},
"qed": {
"source": 0.46,
"target": 0.7,
"change": 0.24
},
"drd2": {
"source": 0.42,
"target": 0.94,
"change": 0.52
},
"bbbp": {
"source": 0.7,
"target": 0.96,
"change": 0.26
},
"mutagenicity"... | 0 | train | seen | CC(=O)CN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:65034d763d7d339e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(COS(N)(=O)=O)C4)n3)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffi... | <SMILES> CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(F)C4)n3)cc2)CC1 </SMILES> | {"source_smiles": "CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(COS(N)(=O)=O)C4)n3)cc2)CC1", "properties": {"plogp": {"source": -1.29, "target": -0.0, "change": 1.29}, "qed": {"source": 0.51, "target": 0.65, "change": 0.14}, "drd2": {"source": 0.05, "target": 0.34, "change": 0.29}, "bbbp": {"source": 0.61, "target": 0.81, "... | bbbp+drd2+plogp | CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(COS(N)(=O)=O)C4)n3)cc2)CC1 | CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(F)C4)n3)cc2)CC1 | {
"plogp": {
"source": -1.29,
"target": 0,
"change": 1.29
},
"qed": {
"source": 0.51,
"target": 0.65,
"change": 0.14
},
"drd2": {
"source": 0.05,
"target": 0.34,
"change": 0.29
},
"bbbp": {
"source": 0.61,
"target": 0.81,
"change": 0.2
},
"mutagenicity":... | 1 | train | seen | CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(F)C4)n3)cc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:45ca35ffaafb1e07 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)c1ccccc1Sc1ccc(-c2ccnc(N3CCC(O)C(C(=O)O)C3)c2)cc1C(F)(F)F </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficien... | <SMILES> CCN1CCN(c2cc(-c3ccc(Sc4ccccc4C(C)C)c(C(F)(F)F)c3)ccn2)CC1 </SMILES> | {"source_smiles": "CC(C)c1ccccc1Sc1ccc(-c2ccnc(N3CCC(O)C(C(=O)O)C3)c2)cc1C(F)(F)F", "properties": {"plogp": {"source": 2.3, "target": 4.04, "change": 1.74}, "qed": {"source": 0.4, "target": 0.37, "change": -0.03}, "drd2": {"source": 0.03, "target": 0.84, "change": 0.81}, "bbbp": {"source": 0.49, "target": 0.94, "change... | bbbp+drd2+plogp | CC(C)c1ccccc1Sc1ccc(-c2ccnc(N3CCC(O)C(C(=O)O)C3)c2)cc1C(F)(F)F | CCN1CCN(c2cc(-c3ccc(Sc4ccccc4C(C)C)c(C(F)(F)F)c3)ccn2)CC1 | {
"plogp": {
"source": 2.3,
"target": 4.04,
"change": 1.74
},
"qed": {
"source": 0.4,
"target": 0.37,
"change": -0.03
},
"drd2": {
"source": 0.03,
"target": 0.84,
"change": 0.81
},
"bbbp": {
"source": 0.49,
"target": 0.94,
"change": 0.45
},
"mutagenicity... | 1 | train | seen | CCN1CCN(c2cc(-c3ccc(Sc4ccccc4C(C)C)c(C(F)(F)F)c3)ccn2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:b48fc3d51eb58763 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OC(COc1ccc(F)cc1)CN1CCN(CC(O)COc2ccc(F)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized log... | <SMILES> OC(COc1ccc(F)cc1)CN1CCN(Cc2ccc(Cl)cc2)CC1 </SMILES> | {"source_smiles": "OC(COc1ccc(F)cc1)CN1CCN(CC(O)COc2ccc(F)cc2)CC1", "properties": {"plogp": {"source": -0.01, "target": 1.48, "change": 1.49}, "qed": {"source": 0.61, "target": 0.8, "change": 0.19}, "drd2": {"source": 0.04, "target": 0.36, "change": 0.32}, "bbbp": {"source": 0.72, "target": 0.92, "change": 0.2}, "mutag... | bbbp+drd2+plogp | OC(COc1ccc(F)cc1)CN1CCN(CC(O)COc2ccc(F)cc2)CC1 | OC(COc1ccc(F)cc1)CN1CCN(Cc2ccc(Cl)cc2)CC1 | {
"plogp": {
"source": -0.01,
"target": 1.48,
"change": 1.49
},
"qed": {
"source": 0.61,
"target": 0.8,
"change": 0.19
},
"drd2": {
"source": 0.04,
"target": 0.36,
"change": 0.32
},
"bbbp": {
"source": 0.72,
"target": 0.92,
"change": 0.2
},
"mutagenicity... | 4 | train | seen | OC(COc1ccc(F)cc1)CN1CCN(Cc2ccc(Cl)cc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:bd3d726e75e5be8e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCC(O)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pen... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCC(O)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": 0.26, "target": 1.52, "change": 1.26}, "qed": {"source": 0.6, "target": 0.54, "change": -0.06}, "drd2": {"source": 0.01, "target": 0.46, "change": 0.45}, "bbbp": {"source": 0.32, "target": 0.79, "change": 0.... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CCC(O)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": 0.26,
"target": 1.52,
"change": 1.26
},
"qed": {
"source": 0.6,
"target": 0.54,
"change": -0.06
},
"drd2": {
"source": 0.01,
"target": 0.46,
"change": 0.45
},
"bbbp": {
"source": 0.32,
"target": 0.79,
"change": 0.47
},
"mutagenicit... | 2 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:31d3c6cc8cc7e888 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)c1c(F)cccc1-c1ccc(CNc2ccc(C(=O)N3CCN(S(C)(=O)=O)CC3)cn2)c(F)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coe... | <SMILES> COC(=O)c1c(F)cccc1-c1ccc(CNc2ccc(C(=O)N3CCN(C4CCC4)CC3)cn2)c(F)c1 </SMILES> | {"source_smiles": "COC(=O)c1c(F)cccc1-c1ccc(CNc2ccc(C(=O)N3CCN(S(C)(=O)=O)CC3)cn2)c(F)c1", "properties": {"plogp": {"source": 1.23, "target": 2.35, "change": 1.12}, "qed": {"source": 0.46, "target": 0.45, "change": -0.01}, "drd2": {"source": 0.0, "target": 0.26, "change": 0.26}, "bbbp": {"source": 0.59, "target": 0.91,... | bbbp+drd2+plogp | COC(=O)c1c(F)cccc1-c1ccc(CNc2ccc(C(=O)N3CCN(S(C)(=O)=O)CC3)cn2)c(F)c1 | COC(=O)c1c(F)cccc1-c1ccc(CNc2ccc(C(=O)N3CCN(C4CCC4)CC3)cn2)c(F)c1 | {
"plogp": {
"source": 1.23,
"target": 2.35,
"change": 1.12
},
"qed": {
"source": 0.46,
"target": 0.45,
"change": -0.01
},
"drd2": {
"source": 0,
"target": 0.26,
"change": 0.26
},
"bbbp": {
"source": 0.59,
"target": 0.91,
"change": 0.32
},
"mutagenicity"... | 1 | train | seen | COC(=O)c1c(F)cccc1-c1ccc(CNc2ccc(C(=O)N3CCN(C4CCC4)CC3)cn2)c(F)c1 | bbbp+drd2+plogp |
mumoinstruct:train:06ef74e5d32a72ff | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)c(=O)[nH]c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coe... | <SMILES> Cn1cccc1CN1CCN(c2cccc3[nH]c(-c4ccc(C(C)(C)C)cc4)nc23)CC1 </SMILES> | {"source_smiles": "CCn1cc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)c(=O)[nH]c1=O", "properties": {"plogp": {"source": 1.52, "target": 2.76, "change": 1.24}, "qed": {"source": 0.45, "target": 0.49, "change": 0.04}, "drd2": {"source": 0.23, "target": 0.86, "change": 0.63}, "bbbp": {"source": 0.65, "target": 0.91,... | bbbp+drd2+plogp | CCn1cc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)c(=O)[nH]c1=O | Cn1cccc1CN1CCN(c2cccc3[nH]c(-c4ccc(C(C)(C)C)cc4)nc23)CC1 | {
"plogp": {
"source": 1.52,
"target": 2.76,
"change": 1.24
},
"qed": {
"source": 0.45,
"target": 0.49,
"change": 0.04
},
"drd2": {
"source": 0.23,
"target": 0.86,
"change": 0.63
},
"bbbp": {
"source": 0.65,
"target": 0.91,
"change": 0.26
},
"mutagenicit... | 2 | train | seen | Cn1cccc1CN1CCN(c2cccc3[nH]c(-c4ccc(C(C)(C)C)cc4)nc23)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:dd2a60b6843e8236 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(OCC(O)CN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pena... | <SMILES> Fc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 </SMILES> | {"source_smiles": "COc1ccc(OCC(O)CN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1", "properties": {"plogp": {"source": 1.95, "target": 3.31, "change": 1.36}, "qed": {"source": 0.33, "target": 0.41, "change": 0.08}, "drd2": {"source": 0.2, "target": 0.9, "change": 0.7}, "bbbp": {"source": 0.53, "target": 0.94, "change": 0.41},... | bbbp+drd2+plogp | COc1ccc(OCC(O)CN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 | Fc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 | {
"plogp": {
"source": 1.95,
"target": 3.31,
"change": 1.36
},
"qed": {
"source": 0.33,
"target": 0.41,
"change": 0.08
},
"drd2": {
"source": 0.2,
"target": 0.9,
"change": 0.7
},
"bbbp": {
"source": 0.53,
"target": 0.94,
"change": 0.41
},
"mutagenicity":... | 2 | train | seen | Fc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:28053fb17c4a5e41 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)S(=O)(=O)N1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coe... | <SMILES> O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCC(N2CCC2)CC1 </SMILES> | {"source_smiles": "CN(C)S(=O)(=O)N1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1", "properties": {"plogp": {"source": 0.1, "target": 1.45, "change": 1.35}, "qed": {"source": 0.55, "target": 0.62, "change": 0.07}, "drd2": {"source": 0.01, "target": 0.55, "change": 0.54}, "bbbp": {"source": 0.6, "target": 0.92, "... | bbbp+drd2+plogp | CN(C)S(=O)(=O)N1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 | O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCC(N2CCC2)CC1 | {
"plogp": {
"source": 0.1,
"target": 1.45,
"change": 1.35
},
"qed": {
"source": 0.55,
"target": 0.62,
"change": 0.07
},
"drd2": {
"source": 0.01,
"target": 0.55,
"change": 0.54
},
"bbbp": {
"source": 0.6,
"target": 0.92,
"change": 0.32
},
"mutagenicity"... | 4 | train | seen | O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCC(N2CCC2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:d5658df6f90086fb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC1CCN(c2ccc(Nc3c(C(=O)C4CC4)cnc4ccc(-c5cc(Cl)c(O)c(Cl)c5)cc34)cn2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition co... | <SMILES> O=C(c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1Nc1ccc(CN2CCC(F)(F)C2)cc1)C1CC1 </SMILES> | {"source_smiles": "NC1CCN(c2ccc(Nc3c(C(=O)C4CC4)cnc4ccc(-c5cc(Cl)c(O)c(Cl)c5)cc34)cn2)CC1", "properties": {"plogp": {"source": 3.31, "target": 4.34, "change": 1.03}, "qed": {"source": 0.23, "target": 0.22, "change": -0.01}, "drd2": {"source": 0.04, "target": 0.28, "change": 0.24}, "bbbp": {"source": 0.43, "target": 0.7... | bbbp+drd2+plogp | NC1CCN(c2ccc(Nc3c(C(=O)C4CC4)cnc4ccc(-c5cc(Cl)c(O)c(Cl)c5)cc34)cn2)CC1 | O=C(c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1Nc1ccc(CN2CCC(F)(F)C2)cc1)C1CC1 | {
"plogp": {
"source": 3.31,
"target": 4.34,
"change": 1.03
},
"qed": {
"source": 0.23,
"target": 0.22,
"change": -0.01
},
"drd2": {
"source": 0.04,
"target": 0.28,
"change": 0.24
},
"bbbp": {
"source": 0.43,
"target": 0.72,
"change": 0.29
},
"mutagenici... | 4 | train | seen | O=C(c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1Nc1ccc(CN2CCC(F)(F)C2)cc1)C1CC1 | bbbp+drd2+plogp |
mumoinstruct:train:ccaf11ad10e4071b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)CC1CC(O)C(O)CN1C3 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized... | <SMILES> COc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)CC1CN(C2CC2)CCN1C3 </SMILES> | {"source_smiles": "COc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)CC1CC(O)C(O)CN1C3", "properties": {"plogp": {"source": -0.22, "target": 1.37, "change": 1.59}, "qed": {"source": 0.65, "target": 0.59, "change": -0.06}, "drd2": {"source": 0.06, "target": 0.27, "change": 0.21}, "bbbp": {"source": 0.71, "target": 0.99, "change": 0.28},... | bbbp+drd2+plogp | COc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)CC1CC(O)C(O)CN1C3 | COc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)CC1CN(C2CC2)CCN1C3 | {
"plogp": {
"source": -0.22,
"target": 1.37,
"change": 1.59
},
"qed": {
"source": 0.65,
"target": 0.59,
"change": -0.06
},
"drd2": {
"source": 0.06,
"target": 0.27,
"change": 0.21
},
"bbbp": {
"source": 0.71,
"target": 0.99,
"change": 0.28
},
"mutagenic... | 2 | train | seen | COc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)CC1CN(C2CC2)CCN1C3 | bbbp+drd2+plogp |
mumoinstruct:train:8383085fef61062b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)n1c(=O)c(C(=O)NC2CC3CCC(C2)N3CC(O)CN2CCN(S(C)(=O)=O)CC2)cc2ccccc21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition c... | <SMILES> CC(C)n1c(=O)c(C(=O)NC2CC3CCC(C2)N3CCCN2CCOCC2)cc2ccccc21 </SMILES> | {"source_smiles": "CC(C)n1c(=O)c(C(=O)NC2CC3CCC(C2)N3CC(O)CN2CCN(S(C)(=O)=O)CC2)cc2ccccc21", "properties": {"plogp": {"source": -2.33, "target": -0.6, "change": 1.73}, "qed": {"source": 0.5, "target": 0.68, "change": 0.18}, "drd2": {"source": 0.06, "target": 0.37, "change": 0.31}, "bbbp": {"source": 0.56, "target": 0.9... | bbbp+drd2+plogp | CC(C)n1c(=O)c(C(=O)NC2CC3CCC(C2)N3CC(O)CN2CCN(S(C)(=O)=O)CC2)cc2ccccc21 | CC(C)n1c(=O)c(C(=O)NC2CC3CCC(C2)N3CCCN2CCOCC2)cc2ccccc21 | {
"plogp": {
"source": -2.33,
"target": -0.6,
"change": 1.73
},
"qed": {
"source": 0.5,
"target": 0.68,
"change": 0.18
},
"drd2": {
"source": 0.06,
"target": 0.37,
"change": 0.31
},
"bbbp": {
"source": 0.56,
"target": 0.91,
"change": 0.35
},
"mutagenicit... | 5 | train | seen | CC(C)n1c(=O)c(C(=O)NC2CC3CCC(C2)N3CCCN2CCOCC2)cc2ccccc21 | bbbp+drd2+plogp |
mumoinstruct:train:f518496fd742df19 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)c1c(O)ccc2c1CCC1C(C)(C)c3[nH]c4ccc(S(N)(=O)=O)cc4c3CC21C </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient... | <SMILES> CC(C)c1c(O)ccc2c1CCC1C(C)(C)c3[nH]c4ccc(F)cc4c3CC21C </SMILES> | {"source_smiles": "CC(C)c1c(O)ccc2c1CCC1C(C)(C)c3[nH]c4ccc(S(N)(=O)=O)cc4c3CC21C", "properties": {"plogp": {"source": 1.07, "target": 2.21, "change": 1.14}, "qed": {"source": 0.51, "target": 0.49, "change": -0.02}, "drd2": {"source": 0.06, "target": 0.38, "change": 0.32}, "bbbp": {"source": 0.65, "target": 0.87, "chang... | bbbp+drd2+plogp | CC(C)c1c(O)ccc2c1CCC1C(C)(C)c3[nH]c4ccc(S(N)(=O)=O)cc4c3CC21C | CC(C)c1c(O)ccc2c1CCC1C(C)(C)c3[nH]c4ccc(F)cc4c3CC21C | {
"plogp": {
"source": 1.07,
"target": 2.21,
"change": 1.14
},
"qed": {
"source": 0.51,
"target": 0.49,
"change": -0.02
},
"drd2": {
"source": 0.06,
"target": 0.38,
"change": 0.32
},
"bbbp": {
"source": 0.65,
"target": 0.87,
"change": 0.22
},
"mutagenici... | 2 | train | seen | CC(C)c1c(O)ccc2c1CCC1C(C)(C)c3[nH]c4ccc(F)cc4c3CC21C | bbbp+drd2+plogp |
mumoinstruct:train:4db0e7302ba7ffb2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(NC4CCOC4)n3)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penali... | <SMILES> CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(NC4CCOC4)n3)cc2C)CC1 </SMILES> | {"source_smiles": "CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(NC4CCOC4)n3)cc2)CC1", "properties": {"plogp": {"source": -0.2, "target": 0.81, "change": 1.01}, "qed": {"source": 0.69, "target": 0.64, "change": -0.05}, "drd2": {"source": 0.22, "target": 0.54, "change": 0.32}, "bbbp": {"source": 0.58, "target": 0.9, "change": 0.32}... | bbbp+drd2+plogp | CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(NC4CCOC4)n3)cc2)CC1 | CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(NC4CCOC4)n3)cc2C)CC1 | {
"plogp": {
"source": -0.2,
"target": 0.81,
"change": 1.01
},
"qed": {
"source": 0.69,
"target": 0.64,
"change": -0.05
},
"drd2": {
"source": 0.22,
"target": 0.54,
"change": 0.32
},
"bbbp": {
"source": 0.58,
"target": 0.9,
"change": 0.32
},
"mutagenicit... | 2 | train | seen | CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(NC4CCOC4)n3)cc2C)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:a7bfb16f853961d6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COCCOCCOCCOCCOCCOCCOCC#Cc1cncc(OCC2CCCN2C)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)... | <SMILES> Cc1ccc(C#Cc2cncc(OCC3CCCN3C)c2)cc1 </SMILES> | {"source_smiles": "COCCOCCOCCOCCOCCOCCOCC#Cc1cncc(OCC2CCCN2C)c1", "properties": {"plogp": {"source": -0.93, "target": 0.97, "change": 1.9}, "qed": {"source": 0.16, "target": 0.81, "change": 0.65}, "drd2": {"source": 0.03, "target": 0.26, "change": 0.23}, "bbbp": {"source": 0.58, "target": 0.9, "change": 0.32}, "mutagen... | bbbp+drd2+plogp | COCCOCCOCCOCCOCCOCCOCC#Cc1cncc(OCC2CCCN2C)c1 | Cc1ccc(C#Cc2cncc(OCC3CCCN3C)c2)cc1 | {
"plogp": {
"source": -0.93,
"target": 0.97,
"change": 1.9
},
"qed": {
"source": 0.16,
"target": 0.81,
"change": 0.65
},
"drd2": {
"source": 0.03,
"target": 0.26,
"change": 0.23
},
"bbbp": {
"source": 0.58,
"target": 0.9,
"change": 0.32
},
"mutagenicity... | 0 | train | seen | Cc1ccc(C#Cc2cncc(OCC3CCCN3C)c2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:81e8dda56c222e27 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octano... | <SMILES> Oc1ccc2c3c1OC1c4[nH]ccc4CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -29.18, "target": -27.13, "change": 2.05}, "qed": {"source": 0.16, "target": 0.77, "change": 0.61}, "drd2": {"source": 0.03, "target": 0.99, "change": 0.96}, "bbbp": {"sourc... | bbbp+drd2+plogp | N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1c4[nH]ccc4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -29.18,
"target": -27.13,
"change": 2.05
},
"qed": {
"source": 0.16,
"target": 0.77,
"change": 0.61
},
"drd2": {
"source": 0.03,
"target": 0.99,
"change": 0.96
},
"bbbp": {
"source": 0.3,
"target": 0.96,
"change": 0.66
},
"mutageni... | 5 | train | seen | Oc1ccc2c3c1OC1c4[nH]ccc4CC4(O)C(C2)N(CC2CC2)CCC314 | bbbp+drd2+plogp |
mumoinstruct:train:b1208454a74360e9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)C(CN1CCN(c2cccc(O)c2)C(C)C1)NC(=O)C1Cc2ccc(O)cc2CN1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pen... | <SMILES> CC(C)C(CN1CCC(c2ccccc2)CC1)NC(=O)C1Cc2ccc(O)cc2CN1 </SMILES> | {"source_smiles": "CC(C)C(CN1CCN(c2cccc(O)c2)C(C)C1)NC(=O)C1Cc2ccc(O)cc2CN1", "properties": {"plogp": {"source": -0.63, "target": 0.6, "change": 1.23}, "qed": {"source": 0.54, "target": 0.67, "change": 0.13}, "drd2": {"source": 0.47, "target": 0.7, "change": 0.23}, "bbbp": {"source": 0.57, "target": 0.82, "change": 0.2... | bbbp+drd2+plogp | CC(C)C(CN1CCN(c2cccc(O)c2)C(C)C1)NC(=O)C1Cc2ccc(O)cc2CN1 | CC(C)C(CN1CCC(c2ccccc2)CC1)NC(=O)C1Cc2ccc(O)cc2CN1 | {
"plogp": {
"source": -0.63,
"target": 0.6,
"change": 1.23
},
"qed": {
"source": 0.54,
"target": 0.67,
"change": 0.13
},
"drd2": {
"source": 0.47,
"target": 0.7,
"change": 0.23
},
"bbbp": {
"source": 0.57,
"target": 0.82,
"change": 0.25
},
"mutagenicity... | 2 | train | seen | CC(C)C(CN1CCC(c2ccccc2)CC1)NC(=O)C1Cc2ccc(O)cc2CN1 | bbbp+drd2+plogp |
mumoinstruct:train:7ad69bca9ef51f14 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cc(CN2CCC(n3cccn3)CC2)c2ccccn2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Y... | <SMILES> O=C(O)c1cc(CN2CCC(c3cccc(F)c3)CC2)c2ccccn2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cc(CN2CCC(n3cccn3)CC2)c2ccccn2c1=O", "properties": {"plogp": {"source": 0.43, "target": 1.75, "change": 1.32}, "qed": {"source": 0.78, "target": 0.75, "change": -0.03}, "drd2": {"source": 0.04, "target": 0.47, "change": 0.43}, "bbbp": {"source": 0.58, "target": 0.88, "change": 0.3}, "mutageni... | bbbp+drd2+plogp | O=C(O)c1cc(CN2CCC(n3cccn3)CC2)c2ccccn2c1=O | O=C(O)c1cc(CN2CCC(c3cccc(F)c3)CC2)c2ccccn2c1=O | {
"plogp": {
"source": 0.43,
"target": 1.75,
"change": 1.32
},
"qed": {
"source": 0.78,
"target": 0.75,
"change": -0.03
},
"drd2": {
"source": 0.04,
"target": 0.47,
"change": 0.43
},
"bbbp": {
"source": 0.58,
"target": 0.88,
"change": 0.3
},
"mutagenicit... | 2 | train | seen | O=C(O)c1cc(CN2CCC(c3cccc(F)c3)CC2)c2ccccn2c1=O | bbbp+drd2+plogp |
mumoinstruct:train:9c2b14608eaacfc5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=c1cc(-c2ccccc2)oc2cc(OCCO[N+](=O)[O-])cc(O)c12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized l... | <SMILES> CCN(CC)CCCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 </SMILES> | {"source_smiles": "O=c1cc(-c2ccccc2)oc2cc(OCCO[N+](=O)[O-])cc(O)c12", "properties": {"plogp": {"source": 1.11, "target": 2.34, "change": 1.23}, "qed": {"source": 0.42, "target": 0.6, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.37, "change": 0.37}, "bbbp": {"source": 0.65, "target": 0.86, "change": 0.21}, "muta... | bbbp+drd2+plogp | O=c1cc(-c2ccccc2)oc2cc(OCCO[N+](=O)[O-])cc(O)c12 | CCN(CC)CCCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 | {
"plogp": {
"source": 1.11,
"target": 2.34,
"change": 1.23
},
"qed": {
"source": 0.42,
"target": 0.6,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0.37,
"change": 0.37
},
"bbbp": {
"source": 0.65,
"target": 0.86,
"change": 0.21
},
"mutagenicity": ... | 1 | train | seen | CCN(CC)CCCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 | bbbp+drd2+plogp |
mumoinstruct:train:10ee277c0a8a6f12 | 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 DRD2 inhibition and increase Penalized octanol-water partition coefficient... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)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": 0.9, "change": 1.12}, "qed": {"source": 0.53, "target": 0.59, "change": 0.06}, "drd2": {"source": 0.23, "target": 0.46, "change": 0.23}, "bbbp": {"source": 0.35, "target": 0.83, "change... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(C)O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.22,
"target": 0.9,
"change": 1.12
},
"qed": {
"source": 0.53,
"target": 0.59,
"change": 0.06
},
"drd2": {
"source": 0.23,
"target": 0.46,
"change": 0.23
},
"bbbp": {
"source": 0.35,
"target": 0.83,
"change": 0.48
},
"mutagenicit... | 5 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:222bf810e58a59d7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Nc1cccc(CC2CNCC2NC2CCNC2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your response sh... | <SMILES> Nc1cccc(CC2CNCC2NC2CCN(Cc3ccccc3)C2)n1 </SMILES> | {"source_smiles": "Nc1cccc(CC2CNCC2NC2CCNC2)n1", "properties": {"plogp": {"source": -2.74, "target": -0.89, "change": 1.85}, "qed": {"source": 0.6, "target": 0.74, "change": 0.14}, "drd2": {"source": 0.11, "target": 0.56, "change": 0.45}, "bbbp": {"source": 0.7, "target": 0.92, "change": 0.22}, "mutagenicity": {"source... | bbbp+drd2+plogp | Nc1cccc(CC2CNCC2NC2CCNC2)n1 | Nc1cccc(CC2CNCC2NC2CCN(Cc3ccccc3)C2)n1 | {
"plogp": {
"source": -2.74,
"target": -0.89,
"change": 1.85
},
"qed": {
"source": 0.6,
"target": 0.74,
"change": 0.14
},
"drd2": {
"source": 0.11,
"target": 0.56,
"change": 0.45
},
"bbbp": {
"source": 0.7,
"target": 0.92,
"change": 0.22
},
"mutagenicit... | 0 | train | seen | Nc1cccc(CC2CNCC2NC2CCN(Cc3ccccc3)C2)n1 | bbbp+drd2+plogp |
mumoinstruct:train:6ea1afd811306384 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)Nc1nc(-c2ccc(N3CCC(O)C3)cc2)cc2ncn(C)c(=O)c12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized... | <SMILES> CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(NC(C)C)n3)cc2)CC1 </SMILES> | {"source_smiles": "CC(C)Nc1nc(-c2ccc(N3CCC(O)C3)cc2)cc2ncn(C)c(=O)c12", "properties": {"plogp": {"source": 0.16, "target": 1.84, "change": 1.68}, "qed": {"source": 0.72, "target": 0.69, "change": -0.03}, "drd2": {"source": 0.0, "target": 0.47, "change": 0.47}, "bbbp": {"source": 0.33, "target": 0.93, "change": 0.6}, "m... | bbbp+drd2+plogp | CC(C)Nc1nc(-c2ccc(N3CCC(O)C3)cc2)cc2ncn(C)c(=O)c12 | CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(NC(C)C)n3)cc2)CC1 | {
"plogp": {
"source": 0.16,
"target": 1.84,
"change": 1.68
},
"qed": {
"source": 0.72,
"target": 0.69,
"change": -0.03
},
"drd2": {
"source": 0,
"target": 0.47,
"change": 0.47
},
"bbbp": {
"source": 0.33,
"target": 0.93,
"change": 0.6
},
"mutagenicity":... | 2 | train | seen | CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(NC(C)C)n3)cc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:f7ae32e686f5ad78 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(CO)NCC(O)COc1cccc2[nH]ccc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your respo... | <SMILES> OC(CNCCc1ccccc1)COc1cccc2[nH]ccc12 </SMILES> | {"source_smiles": "CC(C)(CO)NCC(O)COc1cccc2[nH]ccc12", "properties": {"plogp": {"source": -0.44, "target": 1.04, "change": 1.48}, "qed": {"source": 0.61, "target": 0.56, "change": -0.05}, "drd2": {"source": 0.01, "target": 0.27, "change": 0.26}, "bbbp": {"source": 0.44, "target": 0.73, "change": 0.29}, "mutagenicity": ... | bbbp+drd2+plogp | CC(C)(CO)NCC(O)COc1cccc2[nH]ccc12 | OC(CNCCc1ccccc1)COc1cccc2[nH]ccc12 | {
"plogp": {
"source": -0.44,
"target": 1.04,
"change": 1.48
},
"qed": {
"source": 0.61,
"target": 0.56,
"change": -0.05
},
"drd2": {
"source": 0.01,
"target": 0.27,
"change": 0.26
},
"bbbp": {
"source": 0.44,
"target": 0.73,
"change": 0.29
},
"mutagenic... | 5 | train | seen | OC(CNCCc1ccccc1)COc1cccc2[nH]ccc12 | bbbp+drd2+plogp |
mumoinstruct:train:2e2cfa34f4fd9c32 | 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 DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized l... | <SMILES> COc1cc(Cl)c(N)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 </SMILES> | {"source_smiles": "COc1ccc(S(N)(=O)=O)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1", "properties": {"plogp": {"source": -0.27, "target": 0.79, "change": 1.06}, "qed": {"source": 0.69, "target": 0.74, "change": 0.05}, "drd2": {"source": 0.02, "target": 0.82, "change": 0.8}, "bbbp": {"source": 0.68, "target": 0.95, "change": 0.27}, "mu... | bbbp+drd2+plogp | COc1ccc(S(N)(=O)=O)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 | COc1cc(Cl)c(N)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 | {
"plogp": {
"source": -0.27,
"target": 0.79,
"change": 1.06
},
"qed": {
"source": 0.69,
"target": 0.74,
"change": 0.05
},
"drd2": {
"source": 0.02,
"target": 0.82,
"change": 0.8
},
"bbbp": {
"source": 0.68,
"target": 0.95,
"change": 0.27
},
"mutagenicit... | 4 | train | seen | COc1cc(Cl)c(N)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 | bbbp+drd2+plogp |
mumoinstruct:train:7e4cf8a424c010de | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CC4CNCC4C3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pe... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N(C)CC3CCCN(C)C3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CC4CNCC4C3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.6, "target": 0.56, "change": 1.16}, "qed": {"source": 0.59, "target": 0.55, "change": -0.04}, "drd2": {"source": 0.05, "target": 0.27, "change": 0.22}, "bbbp": {"source": 0.53, "target": 0.87, "change": ... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC4CNCC4C3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N(C)CC3CCCN(C)C3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.6,
"target": 0.56,
"change": 1.16
},
"qed": {
"source": 0.59,
"target": 0.55,
"change": -0.04
},
"drd2": {
"source": 0.05,
"target": 0.27,
"change": 0.22
},
"bbbp": {
"source": 0.53,
"target": 0.87,
"change": 0.34
},
"mutagenici... | 2 | train | seen | CCc1ncnc(-c2ccc(C(=O)N(C)CC3CCCN(C)C3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:3bcdb7ef7f7efc7e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OCCNCCN=C1CC(c2ccc(Cl)cc2Cl)Cc2nc3ccc(Cl)cc3c(O)c21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalize... | <SMILES> CCN(CC)CCN=C1CC(c2ccc(Cl)cc2Cl)Cc2nc3ccc(Cl)cc3c(O)c21 </SMILES> | {"source_smiles": "OCCNCCN=C1CC(c2ccc(Cl)cc2Cl)Cc2nc3ccc(Cl)cc3c(O)c21", "properties": {"plogp": {"source": 1.46, "target": 2.74, "change": 1.28}, "qed": {"source": 0.44, "target": 0.42, "change": -0.02}, "drd2": {"source": 0.3, "target": 0.77, "change": 0.47}, "bbbp": {"source": 0.58, "target": 0.91, "change": 0.33}, ... | bbbp+drd2+plogp | OCCNCCN=C1CC(c2ccc(Cl)cc2Cl)Cc2nc3ccc(Cl)cc3c(O)c21 | CCN(CC)CCN=C1CC(c2ccc(Cl)cc2Cl)Cc2nc3ccc(Cl)cc3c(O)c21 | {
"plogp": {
"source": 1.46,
"target": 2.74,
"change": 1.28
},
"qed": {
"source": 0.44,
"target": 0.42,
"change": -0.02
},
"drd2": {
"source": 0.3,
"target": 0.77,
"change": 0.47
},
"bbbp": {
"source": 0.58,
"target": 0.91,
"change": 0.33
},
"mutagenicit... | 2 | train | seen | CCN(CC)CCN=C1CC(c2ccc(Cl)cc2Cl)Cc2nc3ccc(Cl)cc3c(O)c21 | bbbp+drd2+plogp |
mumoinstruct:train:d7fa4fad3fb7ccf2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC(C)N1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized l... | <SMILES> CC(C)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 </SMILES> | {"source_smiles": "CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC(C)N1", "properties": {"plogp": {"source": -0.3, "target": 1.26, "change": 1.56}, "qed": {"source": 0.88, "target": 0.85, "change": -0.03}, "drd2": {"source": 0.02, "target": 0.44, "change": 0.42}, "bbbp": {"source": 0.34, "target": 0.68, "change": 0.34}, "m... | bbbp+drd2+plogp | CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC(C)N1 | CC(C)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | {
"plogp": {
"source": -0.3,
"target": 1.26,
"change": 1.56
},
"qed": {
"source": 0.88,
"target": 0.85,
"change": -0.03
},
"drd2": {
"source": 0.02,
"target": 0.44,
"change": 0.42
},
"bbbp": {
"source": 0.34,
"target": 0.68,
"change": 0.34
},
"mutagenici... | 0 | train | seen | CC(C)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:c7ee59fdc2de348b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)C(CO)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition co... | <SMILES> CN(C)CCCN1CCC(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)CC1 </SMILES> | {"source_smiles": "CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)C(CO)C1", "properties": {"plogp": {"source": -0.97, "target": 1.07, "change": 2.04}, "qed": {"source": 0.43, "target": 0.4, "change": -0.03}, "drd2": {"source": 0.2, "target": 0.44, "change": 0.24}, "bbbp": {"source": 0.71, "target": 0.98... | bbbp+drd2+plogp | CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)C(CO)C1 | CN(C)CCCN1CCC(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)CC1 | {
"plogp": {
"source": -0.97,
"target": 1.07,
"change": 2.04
},
"qed": {
"source": 0.43,
"target": 0.4,
"change": -0.03
},
"drd2": {
"source": 0.2,
"target": 0.44,
"change": 0.24
},
"bbbp": {
"source": 0.71,
"target": 0.98,
"change": 0.27
},
"mutagenicit... | 1 | train | seen | CN(C)CCCN1CCC(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:5253b557d55f27f3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(CC(CCN1CCC(c2ccc([S+](C)[O-])cc2[S+](C)[O-])CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)cc2ccccc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octa... | <SMILES> CN(CC(CCN1CCC(c2ccc(Br)cc2[S+](C)[O-])CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)cc2ccccc12 </SMILES> | {"source_smiles": "CN(CC(CCN1CCC(c2ccc([S+](C)[O-])cc2[S+](C)[O-])CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)cc2ccccc12", "properties": {"plogp": {"source": 1.98, "target": 3.39, "change": 1.41}, "qed": {"source": 0.16, "target": 0.16, "change": 0.0}, "drd2": {"source": 0.12, "target": 0.32, "change": 0.2}, "bbbp": {"source": ... | bbbp+drd2+plogp | CN(CC(CCN1CCC(c2ccc([S+](C)[O-])cc2[S+](C)[O-])CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)cc2ccccc12 | CN(CC(CCN1CCC(c2ccc(Br)cc2[S+](C)[O-])CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)cc2ccccc12 | {
"plogp": {
"source": 1.98,
"target": 3.39,
"change": 1.41
},
"qed": {
"source": 0.16,
"target": 0.16,
"change": 0
},
"drd2": {
"source": 0.12,
"target": 0.32,
"change": 0.2
},
"bbbp": {
"source": 0.63,
"target": 0.85,
"change": 0.22
},
"mutagenicity": ... | 5 | train | seen | CN(CC(CCN1CCC(c2ccc(Br)cc2[S+](C)[O-])CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)cc2ccccc12 | bbbp+drd2+plogp |
mumoinstruct:train:de76ac6522888a91 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCC(O)CN </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Y... | <SMILES> COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCC1CCN(C)CC1 </SMILES> | {"source_smiles": "COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCC(O)CN", "properties": {"plogp": {"source": 0.77, "target": 2.68, "change": 1.91}, "qed": {"source": 0.57, "target": 0.6, "change": 0.03}, "drd2": {"source": 0.01, "target": 0.24, "change": 0.23}, "bbbp": {"source": 0.64, "target": 0.96, "change": 0.32}, "mutagenic... | bbbp+drd2+plogp | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCC(O)CN | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCC1CCN(C)CC1 | {
"plogp": {
"source": 0.77,
"target": 2.68,
"change": 1.91
},
"qed": {
"source": 0.57,
"target": 0.6,
"change": 0.03
},
"drd2": {
"source": 0.01,
"target": 0.24,
"change": 0.23
},
"bbbp": {
"source": 0.64,
"target": 0.96,
"change": 0.32
},
"mutagenicity... | 2 | train | seen | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCC1CCN(C)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:7e86984f9b6a90e0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)Nc1nc(-c2ccc(N3CCOC(C)C3)cc2)cc2ncn(C)c(=O)c12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalize... | <SMILES> CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(NC(C)C)n3)cc2)CC1 </SMILES> | {"source_smiles": "CC(C)Nc1nc(-c2ccc(N3CCOC(C)C3)cc2)cc2ncn(C)c(=O)c12", "properties": {"plogp": {"source": 0.57, "target": 1.84, "change": 1.27}, "qed": {"source": 0.73, "target": 0.69, "change": -0.04}, "drd2": {"source": 0.0, "target": 0.47, "change": 0.47}, "bbbp": {"source": 0.61, "target": 0.93, "change": 0.32}, ... | bbbp+drd2+plogp | CC(C)Nc1nc(-c2ccc(N3CCOC(C)C3)cc2)cc2ncn(C)c(=O)c12 | CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(NC(C)C)n3)cc2)CC1 | {
"plogp": {
"source": 0.57,
"target": 1.84,
"change": 1.27
},
"qed": {
"source": 0.73,
"target": 0.69,
"change": -0.04
},
"drd2": {
"source": 0,
"target": 0.47,
"change": 0.47
},
"bbbp": {
"source": 0.61,
"target": 0.93,
"change": 0.32
},
"mutagenicity"... | 1 | train | seen | CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(NC(C)C)n3)cc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:0ff036710a77ca13 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(Cc1ccc(OCC(=O)O)cc1)NCC(O)c1cccc(Cl)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Yo... | <SMILES> CC(Cc1ccc(OCCN2CCN(c3cccc(Cl)c3)CC2)cc1)NCC(O)c1cccc(Cl)c1 </SMILES> | {"source_smiles": "CC(Cc1ccc(OCC(=O)O)cc1)NCC(O)c1cccc(Cl)c1", "properties": {"plogp": {"source": 0.99, "target": 2.33, "change": 1.34}, "qed": {"source": 0.64, "target": 0.35, "change": -0.29}, "drd2": {"source": 0.04, "target": 0.87, "change": 0.83}, "bbbp": {"source": 0.22, "target": 0.57, "change": 0.35}, "mutageni... | bbbp+drd2+plogp | CC(Cc1ccc(OCC(=O)O)cc1)NCC(O)c1cccc(Cl)c1 | CC(Cc1ccc(OCCN2CCN(c3cccc(Cl)c3)CC2)cc1)NCC(O)c1cccc(Cl)c1 | {
"plogp": {
"source": 0.99,
"target": 2.33,
"change": 1.34
},
"qed": {
"source": 0.64,
"target": 0.35,
"change": -0.29
},
"drd2": {
"source": 0.04,
"target": 0.87,
"change": 0.83
},
"bbbp": {
"source": 0.22,
"target": 0.57,
"change": 0.35
},
"mutagenici... | 2 | train | seen | CC(Cc1ccc(OCCN2CCN(c3cccc(Cl)c3)CC2)cc1)NCC(O)c1cccc(Cl)c1 | bbbp+drd2+plogp |
mumoinstruct:train:2d15cbe6418edea9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4n[nH]c(=O)[nH]4)c4ccccc43)CC2)C(C)C)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition... | <SMILES> COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4cocn4)c4ccccc43)CC2)C(C)C)c1 </SMILES> | {"source_smiles": "COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4n[nH]c(=O)[nH]4)c4ccccc43)CC2)C(C)C)c1", "properties": {"plogp": {"source": 0.5, "target": 1.7, "change": 1.2}, "qed": {"source": 0.32, "target": 0.28, "change": -0.04}, "drd2": {"source": 0.2, "target": 0.41, "change": 0.21}, "bbbp": {"source": 0.52, "target": 0.79... | bbbp+drd2+plogp | COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4n[nH]c(=O)[nH]4)c4ccccc43)CC2)C(C)C)c1 | COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4cocn4)c4ccccc43)CC2)C(C)C)c1 | {
"plogp": {
"source": 0.5,
"target": 1.7,
"change": 1.2
},
"qed": {
"source": 0.32,
"target": 0.28,
"change": -0.04
},
"drd2": {
"source": 0.2,
"target": 0.41,
"change": 0.21
},
"bbbp": {
"source": 0.52,
"target": 0.79,
"change": 0.27
},
"mutagenicity":... | 5 | train | seen | COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4cocn4)c4ccccc43)CC2)C(C)C)c1 | bbbp+drd2+plogp |
mumoinstruct:train:5731a19b383355a3 | 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 DRD2 inhibition and increase Penalized octanol-water partition coefficie... | <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+drd2+plogp | 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... | 2 | train | seen | CCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | bbbp+drd2+plogp |
mumoinstruct:train:99dfcfe010580723 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCCN1CCOC(C([NH3+])Cc2[nH+]ccn2CC)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your re... | <SMILES> CCCN1CCOC(C(Cc2[nH+]ccn2CC)NC(=O)c2ccc(F)cc2)C1 </SMILES> | {"source_smiles": "CCCN1CCOC(C([NH3+])Cc2[nH+]ccn2CC)C1", "properties": {"plogp": {"source": -4.18, "target": -1.4, "change": 2.78}, "qed": {"source": 0.76, "target": 0.75, "change": -0.01}, "drd2": {"source": 0.08, "target": 0.44, "change": 0.36}, "bbbp": {"source": 0.3, "target": 0.64, "change": 0.34}, "mutagenicity"... | bbbp+drd2+plogp | CCCN1CCOC(C([NH3+])Cc2[nH+]ccn2CC)C1 | CCCN1CCOC(C(Cc2[nH+]ccn2CC)NC(=O)c2ccc(F)cc2)C1 | {
"plogp": {
"source": -4.18,
"target": -1.4,
"change": 2.78
},
"qed": {
"source": 0.76,
"target": 0.75,
"change": -0.01
},
"drd2": {
"source": 0.08,
"target": 0.44,
"change": 0.36
},
"bbbp": {
"source": 0.3,
"target": 0.64,
"change": 0.34
},
"mutagenici... | 0 | train | seen | CCCN1CCOC(C(Cc2[nH+]ccn2CC)NC(=O)c2ccc(F)cc2)C1 | bbbp+drd2+plogp |
mumoinstruct:train:9d52ee49d3df5fae | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+]1CCN(CCCn2c(=S)[nH]c3ccccc3c2=O)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Yo... | <SMILES> O=c1c2ccccc2[nH]c(=S)n1CCCN1CCN(c2ccccc2)CC1 </SMILES> | {"source_smiles": "C[NH+]1CCN(CCCn2c(=S)[nH]c3ccccc3c2=O)CC1", "properties": {"plogp": {"source": -1.66, "target": 1.93, "change": 3.59}, "qed": {"source": 0.8, "target": 0.69, "change": -0.11}, "drd2": {"source": 0.01, "target": 0.63, "change": 0.62}, "bbbp": {"source": 0.68, "target": 0.97, "change": 0.29}, "mutageni... | bbbp+drd2+plogp | C[NH+]1CCN(CCCn2c(=S)[nH]c3ccccc3c2=O)CC1 | O=c1c2ccccc2[nH]c(=S)n1CCCN1CCN(c2ccccc2)CC1 | {
"plogp": {
"source": -1.66,
"target": 1.93,
"change": 3.59
},
"qed": {
"source": 0.8,
"target": 0.69,
"change": -0.11
},
"drd2": {
"source": 0.01,
"target": 0.63,
"change": 0.62
},
"bbbp": {
"source": 0.68,
"target": 0.97,
"change": 0.29
},
"mutagenici... | 5 | train | seen | O=c1c2ccccc2[nH]c(=S)n1CCCN1CCN(c2ccccc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:a3a7d2e8dd7fb0e1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)CNCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
... | <SMILES> Clc1ccc2c(NCCCN3CCN(CCCNCc4cccc5ccccc45)CC3)ccnc2c1 </SMILES> | {"source_smiles": "O=C(O)CNCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1", "properties": {"plogp": {"source": 0.98, "target": 3.21, "change": 2.23}, "qed": {"source": 0.48, "target": 0.26, "change": -0.22}, "drd2": {"source": 0.22, "target": 0.52, "change": 0.3}, "bbbp": {"source": 0.73, "target": 0.96, "change": 0.23}, "mutagen... | bbbp+drd2+plogp | O=C(O)CNCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1 | Clc1ccc2c(NCCCN3CCN(CCCNCc4cccc5ccccc45)CC3)ccnc2c1 | {
"plogp": {
"source": 0.98,
"target": 3.21,
"change": 2.23
},
"qed": {
"source": 0.48,
"target": 0.26,
"change": -0.22
},
"drd2": {
"source": 0.22,
"target": 0.52,
"change": 0.3
},
"bbbp": {
"source": 0.73,
"target": 0.96,
"change": 0.23
},
"mutagenicit... | 1 | train | seen | Clc1ccc2c(NCCCN3CCN(CCCNCc4cccc5ccccc45)CC3)ccnc2c1 | bbbp+drd2+plogp |
mumoinstruct:train:93f25e3482067256 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCOC4(CCNCC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficien... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C(CC)CC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCOC4(CCNCC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.27, "target": 1.48, "change": 1.75}, "qed": {"source": 0.53, "target": 0.51, "change": -0.02}, "drd2": {"source": 0.07, "target": 0.4, "change": 0.33}, "bbbp": {"source": 0.51, "target": 0.72, "chan... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CCOC4(CCNCC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(C(CC)CC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.27,
"target": 1.48,
"change": 1.75
},
"qed": {
"source": 0.53,
"target": 0.51,
"change": -0.02
},
"drd2": {
"source": 0.07,
"target": 0.4,
"change": 0.33
},
"bbbp": {
"source": 0.51,
"target": 0.72,
"change": 0.21
},
"mutagenici... | 4 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C(CC)CC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:1d2cddc4041d3160 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cc(CN2CCC(n3ccnn3)CC2)c2ccccn2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Y... | <SMILES> O=C(O)c1cc(CN2CCC(c3ccc(F)cc3)CC2)c2ccccn2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cc(CN2CCC(n3ccnn3)CC2)c2ccccn2c1=O", "properties": {"plogp": {"source": -0.13, "target": 1.81, "change": 1.94}, "qed": {"source": 0.76, "target": 0.75, "change": -0.01}, "drd2": {"source": 0.02, "target": 0.51, "change": 0.49}, "bbbp": {"source": 0.5, "target": 0.86, "change": 0.36}, "mutagen... | bbbp+drd2+plogp | O=C(O)c1cc(CN2CCC(n3ccnn3)CC2)c2ccccn2c1=O | O=C(O)c1cc(CN2CCC(c3ccc(F)cc3)CC2)c2ccccn2c1=O | {
"plogp": {
"source": -0.13,
"target": 1.81,
"change": 1.94
},
"qed": {
"source": 0.76,
"target": 0.75,
"change": -0.01
},
"drd2": {
"source": 0.02,
"target": 0.51,
"change": 0.49
},
"bbbp": {
"source": 0.5,
"target": 0.86,
"change": 0.36
},
"mutagenici... | 0 | train | seen | O=C(O)c1cc(CN2CCC(c3ccc(F)cc3)CC2)c2ccccn2c1=O | bbbp+drd2+plogp |
mumoinstruct:train:8136fe6607da7bf2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC1CCN(c2cnc3c(O)ccc(C(=O)O)c3c2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your res... | <SMILES> O=C(O)c1ccc(O)c2ncc(N3CCN(Cc4ccccc4)CC3)cc12 </SMILES> | {"source_smiles": "NC1CCN(c2cnc3c(O)ccc(C(=O)O)c3c2)C1", "properties": {"plogp": {"source": -0.53, "target": 1.61, "change": 2.14}, "qed": {"source": 0.76, "target": 0.74, "change": -0.02}, "drd2": {"source": 0.02, "target": 0.73, "change": 0.71}, "bbbp": {"source": 0.2, "target": 0.46, "change": 0.26}, "mutagenicity":... | bbbp+drd2+plogp | NC1CCN(c2cnc3c(O)ccc(C(=O)O)c3c2)C1 | O=C(O)c1ccc(O)c2ncc(N3CCN(Cc4ccccc4)CC3)cc12 | {
"plogp": {
"source": -0.53,
"target": 1.61,
"change": 2.14
},
"qed": {
"source": 0.76,
"target": 0.74,
"change": -0.02
},
"drd2": {
"source": 0.02,
"target": 0.73,
"change": 0.71
},
"bbbp": {
"source": 0.2,
"target": 0.46,
"change": 0.26
},
"mutagenici... | 1 | train | seen | O=C(O)c1ccc(O)c2ncc(N3CCN(Cc4ccccc4)CC3)cc12 | bbbp+drd2+plogp |
mumoinstruct:train:5b07b8e41b59b64b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OCC(CO)n1cc(-c2ccc3c(c2)CCC3=NO)c(-c2ccncc2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized log... | <SMILES> CN(C)CCCn1cc(-c2ccc3c(c2)CCC3=NO)c(-c2ccncc2)n1 </SMILES> | {"source_smiles": "OCC(CO)n1cc(-c2ccc3c(c2)CCC3=NO)c(-c2ccncc2)n1", "properties": {"plogp": {"source": 0.17, "target": 1.42, "change": 1.25}, "qed": {"source": 0.48, "target": 0.53, "change": 0.05}, "drd2": {"source": 0.01, "target": 0.26, "change": 0.25}, "bbbp": {"source": 0.42, "target": 0.88, "change": 0.46}, "muta... | bbbp+drd2+plogp | OCC(CO)n1cc(-c2ccc3c(c2)CCC3=NO)c(-c2ccncc2)n1 | CN(C)CCCn1cc(-c2ccc3c(c2)CCC3=NO)c(-c2ccncc2)n1 | {
"plogp": {
"source": 0.17,
"target": 1.42,
"change": 1.25
},
"qed": {
"source": 0.48,
"target": 0.53,
"change": 0.05
},
"drd2": {
"source": 0.01,
"target": 0.26,
"change": 0.25
},
"bbbp": {
"source": 0.42,
"target": 0.88,
"change": 0.46
},
"mutagenicit... | 4 | train | seen | CN(C)CCCn1cc(-c2ccc3c(c2)CCC3=NO)c(-c2ccncc2)n1 | bbbp+drd2+plogp |
mumoinstruct:train:4e0e6bcf7b147169 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(N2CCC(N3CCN(C(=O)N4CCN(C)CC4)CC3)CC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octan... | <SMILES> Cc1cc(C2CCN(CCCF)CC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 </SMILES> | {"source_smiles": "Cc1cc(N2CCC(N3CCN(C(=O)N4CCN(C)CC4)CC3)CC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12", "properties": {"plogp": {"source": 0.43, "target": 1.79, "change": 1.36}, "qed": {"source": 0.23, "target": 0.22, "change": -0.01}, "drd2": {"source": 0.06, "target": 0.93, "change": 0.87}, "bbbp": {"source"... | bbbp+drd2+plogp | Cc1cc(N2CCC(N3CCN(C(=O)N4CCN(C)CC4)CC3)CC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 | Cc1cc(C2CCN(CCCF)CC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 | {
"plogp": {
"source": 0.43,
"target": 1.79,
"change": 1.36
},
"qed": {
"source": 0.23,
"target": 0.22,
"change": -0.01
},
"drd2": {
"source": 0.06,
"target": 0.93,
"change": 0.87
},
"bbbp": {
"source": 0.28,
"target": 0.67,
"change": 0.39
},
"mutagenici... | 1 | train | seen | Cc1cc(C2CCN(CCCF)CC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 | bbbp+drd2+plogp |
mumoinstruct:train:ed3561be14cb1556 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(c2c(F)c(NCCO)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penal... | <SMILES> CN1CCN(c2c(F)c(OCc3ccccc3)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1 </SMILES> | {"source_smiles": "CN1CCN(c2c(F)c(NCCO)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1", "properties": {"plogp": {"source": -0.32, "target": 1.4, "change": 1.72}, "qed": {"source": 0.65, "target": 0.59, "change": -0.06}, "drd2": {"source": 0.29, "target": 0.76, "change": 0.47}, "bbbp": {"source": 0.18, "target": 0.59, "change": 0.4... | bbbp+drd2+plogp | CN1CCN(c2c(F)c(NCCO)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1 | CN1CCN(c2c(F)c(OCc3ccccc3)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1 | {
"plogp": {
"source": -0.32,
"target": 1.4,
"change": 1.72
},
"qed": {
"source": 0.65,
"target": 0.59,
"change": -0.06
},
"drd2": {
"source": 0.29,
"target": 0.76,
"change": 0.47
},
"bbbp": {
"source": 0.18,
"target": 0.59,
"change": 0.41
},
"mutagenici... | 1 | train | seen | CN1CCN(c2c(F)c(OCc3ccccc3)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:541f916082fa6b5b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCOC4(CCNCC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficien... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCN(CC)CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCOC4(CCNCC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.27, "target": 0.97, "change": 1.24}, "qed": {"source": 0.53, "target": 0.49, "change": -0.04}, "drd2": {"source": 0.07, "target": 0.36, "change": 0.29}, "bbbp": {"source": 0.51, "target": 0.73, "cha... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CCOC4(CCNCC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCN(CC)CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.27,
"target": 0.97,
"change": 1.24
},
"qed": {
"source": 0.53,
"target": 0.49,
"change": -0.04
},
"drd2": {
"source": 0.07,
"target": 0.36,
"change": 0.29
},
"bbbp": {
"source": 0.51,
"target": 0.73,
"change": 0.22
},
"mutagenic... | 2 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCN(CC)CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:3fe36f261d8c72a6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOc1ccc(-n2cc(-c3ccccc3)c3c(N4CC[NH+](C)CC4)ncnc32)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pena... | <SMILES> CCN1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccc(F)cc2)CC1 </SMILES> | {"source_smiles": "CCOc1ccc(-n2cc(-c3ccccc3)c3c(N4CC[NH+](C)CC4)ncnc32)cc1", "properties": {"plogp": {"source": 0.35, "target": 2.44, "change": 2.09}, "qed": {"source": 0.55, "target": 0.51, "change": -0.04}, "drd2": {"source": 0.0, "target": 0.43, "change": 0.43}, "bbbp": {"source": 0.47, "target": 0.98, "change": 0.5... | bbbp+drd2+plogp | CCOc1ccc(-n2cc(-c3ccccc3)c3c(N4CC[NH+](C)CC4)ncnc32)cc1 | CCN1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccc(F)cc2)CC1 | {
"plogp": {
"source": 0.35,
"target": 2.44,
"change": 2.09
},
"qed": {
"source": 0.55,
"target": 0.51,
"change": -0.04
},
"drd2": {
"source": 0,
"target": 0.43,
"change": 0.43
},
"bbbp": {
"source": 0.47,
"target": 0.98,
"change": 0.51
},
"mutagenicity"... | 4 | train | seen | CCN1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccc(F)cc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:7212d5b112f13f5c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCC4(CCN(C)C4)C3)c(C)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficie... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(C)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCC4(CCN(C)C4)C3)c(C)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.12, "target": 1.19, "change": 1.31}, "qed": {"source": 0.58, "target": 0.56, "change": -0.02}, "drd2": {"source": 0.18, "target": 0.41, "change": 0.23}, "bbbp": {"source": 0.57, "target": 0.81, "ch... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CCC4(CCN(C)C4)C3)c(C)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(C)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.12,
"target": 1.19,
"change": 1.31
},
"qed": {
"source": 0.58,
"target": 0.56,
"change": -0.02
},
"drd2": {
"source": 0.18,
"target": 0.41,
"change": 0.23
},
"bbbp": {
"source": 0.57,
"target": 0.81,
"change": 0.24
},
"mutagenic... | 4 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(C)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:15be4c2579ed0670 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Fc1cccc(COc2ccc(Nc3ncnn4ccc(COCC5CNCCO5)c34)cc2Cl)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penaliz... | <SMILES> NC1CCN(Cc2ccn3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c23)CC1 </SMILES> | {"source_smiles": "Fc1cccc(COc2ccc(Nc3ncnn4ccc(COCC5CNCCO5)c34)cc2Cl)c1", "properties": {"plogp": {"source": 1.2, "target": 2.26, "change": 1.06}, "qed": {"source": 0.36, "target": 0.4, "change": 0.04}, "drd2": {"source": 0.05, "target": 0.34, "change": 0.29}, "bbbp": {"source": 0.54, "target": 0.89, "change": 0.35}, "... | bbbp+drd2+plogp | Fc1cccc(COc2ccc(Nc3ncnn4ccc(COCC5CNCCO5)c34)cc2Cl)c1 | NC1CCN(Cc2ccn3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c23)CC1 | {
"plogp": {
"source": 1.2,
"target": 2.26,
"change": 1.06
},
"qed": {
"source": 0.36,
"target": 0.4,
"change": 0.04
},
"drd2": {
"source": 0.05,
"target": 0.34,
"change": 0.29
},
"bbbp": {
"source": 0.54,
"target": 0.89,
"change": 0.35
},
"mutagenicity"... | 2 | train | seen | NC1CCN(Cc2ccn3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c23)CC1 | bbbp+drd2+plogp |
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