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:217c01d02895bffd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OC1CCN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your ... | <SMILES> CC(C)(NCC1CCN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1)c1ccccc1 </SMILES> | {"source_smiles": "OC1CCN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1", "properties": {"plogp": {"source": -0.59, "target": 1.15, "change": 1.74}, "qed": {"source": 0.76, "target": 0.44, "change": -0.32}, "drd2": {"source": 0.18, "target": 0.7, "change": 0.52}, "bbbp": {"source": 0.52, "target": 0.84, "change": 0.32}, "mutagenicit... | bbbp+drd2+plogp | OC1CCN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1 | CC(C)(NCC1CCN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1)c1ccccc1 | {
"plogp": {
"source": -0.59,
"target": 1.15,
"change": 1.74
},
"qed": {
"source": 0.76,
"target": 0.44,
"change": -0.32
},
"drd2": {
"source": 0.18,
"target": 0.7,
"change": 0.52
},
"bbbp": {
"source": 0.52,
"target": 0.84,
"change": 0.32
},
"mutagenici... | 5 | train | seen | CC(C)(NCC1CCN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1)c1ccccc1 | bbbp+drd2+plogp |
mumoinstruct:train:505000b52443c1e6 | 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> Cc1cc(-c2cc3ncn(C)c(=O)c3c(NC(C)C)n2)ccc1C1CCN(C)CC1 </SMILES> | {"source_smiles": "CC(C)Nc1nc(-c2ccc(N3CCOC(C)C3)cc2)cc2ncn(C)c(=O)c12", "properties": {"plogp": {"source": 0.57, "target": 1.62, "change": 1.05}, "qed": {"source": 0.73, "target": 0.71, "change": -0.02}, "drd2": {"source": 0.0, "target": 0.29, "change": 0.29}, "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 | Cc1cc(-c2cc3ncn(C)c(=O)c3c(NC(C)C)n2)ccc1C1CCN(C)CC1 | {
"plogp": {
"source": 0.57,
"target": 1.62,
"change": 1.05
},
"qed": {
"source": 0.73,
"target": 0.71,
"change": -0.02
},
"drd2": {
"source": 0,
"target": 0.29,
"change": 0.29
},
"bbbp": {
"source": 0.61,
"target": 0.93,
"change": 0.32
},
"mutagenicity"... | 2 | train | seen | Cc1cc(-c2cc3ncn(C)c(=O)c3c(NC(C)C)n2)ccc1C1CCN(C)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:5a0b23f93ecb6593 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(CC(CCN1CCC(O)(c2ccc([S+](C)[O-])cc2)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cccc2ccccc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water par... | <SMILES> CN(CC(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cccc2ccccc12 </SMILES> | {"source_smiles": "CN(CC(CCN1CCC(O)(c2ccc([S+](C)[O-])cc2)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cccc2ccccc12", "properties": {"plogp": {"source": 2.49, "target": 3.64, "change": 1.15}, "qed": {"source": 0.2, "target": 0.24, "change": 0.04}, "drd2": {"source": 0.34, "target": 0.57, "change": 0.23}, "bbbp": {"source": 0.63, "targe... | bbbp+drd2+plogp | CN(CC(CCN1CCC(O)(c2ccc([S+](C)[O-])cc2)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cccc2ccccc12 | CN(CC(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cccc2ccccc12 | {
"plogp": {
"source": 2.49,
"target": 3.64,
"change": 1.15
},
"qed": {
"source": 0.2,
"target": 0.24,
"change": 0.04
},
"drd2": {
"source": 0.34,
"target": 0.57,
"change": 0.23
},
"bbbp": {
"source": 0.63,
"target": 0.86,
"change": 0.23
},
"mutagenicity... | 1 | train | seen | CN(CC(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cccc2ccccc12 | bbbp+drd2+plogp |
mumoinstruct:train:2b96fd0f8d48596d | 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(N3CCSC3)nc21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
You... | <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)nc21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCSC3)nc21", "properties": {"plogp": {"source": -0.03, "target": 1.14, "change": 1.17}, "qed": {"source": 0.93, "target": 0.7, "change": -0.23}, "drd2": {"source": 0.0, "target": 0.22, "change": 0.22}, "bbbp": {"source": 0.33, "target": 0.63, "change": 0.3}, "mutagenicit... | bbbp+drd2+plogp | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCSC3)nc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)nc21 | {
"plogp": {
"source": -0.03,
"target": 1.14,
"change": 1.17
},
"qed": {
"source": 0.93,
"target": 0.7,
"change": -0.23
},
"drd2": {
"source": 0,
"target": 0.22,
"change": 0.22
},
"bbbp": {
"source": 0.33,
"target": 0.63,
"change": 0.3
},
"mutagenicity":... | 2 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)nc21 | bbbp+drd2+plogp |
mumoinstruct:train:9b669e8ea5a70173 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(C(=O)C2CCCN2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water par... | <SMILES> Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CC(F)F)CC1 </SMILES> | {"source_smiles": "Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(C(=O)C2CCCN2)CC1", "properties": {"plogp": {"source": 2.29, "target": 3.57, "change": 1.28}, "qed": {"source": 0.23, "target": 0.23, "change": 0.0}, "drd2": {"source": 0.03, "target": 0.37, "change": 0.34}, "bbbp": {"source": 0.36, "targe... | bbbp+drd2+plogp | Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(C(=O)C2CCCN2)CC1 | Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CC(F)F)CC1 | {
"plogp": {
"source": 2.29,
"target": 3.57,
"change": 1.28
},
"qed": {
"source": 0.23,
"target": 0.23,
"change": 0
},
"drd2": {
"source": 0.03,
"target": 0.37,
"change": 0.34
},
"bbbp": {
"source": 0.36,
"target": 0.64,
"change": 0.28
},
"mutagenicity":... | 1 | train | seen | Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CC(F)F)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:38052564c92fd622 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C(=O)CNc1ccccc1CNS(C)(=O)=O)C(CN1CCC(O)C1)c1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penali... | <SMILES> CN(C(=O)CNc1ccc(Cl)c(Cl)c1)C(CN1CCC(O)C1)c1ccccc1 </SMILES> | {"source_smiles": "CN(C(=O)CNc1ccccc1CNS(C)(=O)=O)C(CN1CCC(O)C1)c1ccccc1", "properties": {"plogp": {"source": -0.78, "target": 1.05, "change": 1.83}, "qed": {"source": 0.5, "target": 0.72, "change": 0.22}, "drd2": {"source": 0.0, "target": 0.39, "change": 0.39}, "bbbp": {"source": 0.46, "target": 0.8, "change": 0.34}, ... | bbbp+drd2+plogp | CN(C(=O)CNc1ccccc1CNS(C)(=O)=O)C(CN1CCC(O)C1)c1ccccc1 | CN(C(=O)CNc1ccc(Cl)c(Cl)c1)C(CN1CCC(O)C1)c1ccccc1 | {
"plogp": {
"source": -0.78,
"target": 1.05,
"change": 1.83
},
"qed": {
"source": 0.5,
"target": 0.72,
"change": 0.22
},
"drd2": {
"source": 0,
"target": 0.39,
"change": 0.39
},
"bbbp": {
"source": 0.46,
"target": 0.8,
"change": 0.34
},
"mutagenicity": ... | 5 | train | seen | CN(C(=O)CNc1ccc(Cl)c(Cl)c1)C(CN1CCC(O)C1)c1ccccc1 | bbbp+drd2+plogp |
mumoinstruct:train:22c413cfcea2f0d2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(CC(=O)NCCO)c4ccccc43)CC2)C(C)C)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffic... | <SMILES> COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4cccs4)c4ccccc43)CC2)C(C)C)c1 </SMILES> | {"source_smiles": "COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(CC(=O)NCCO)c4ccccc43)CC2)C(C)C)c1", "properties": {"plogp": {"source": 0.63, "target": 2.74, "change": 2.11}, "qed": {"source": 0.37, "target": 0.24, "change": -0.13}, "drd2": {"source": 0.06, "target": 0.41, "change": 0.35}, "bbbp": {"source": 0.39, "target": 0.81, "c... | bbbp+drd2+plogp | COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(CC(=O)NCCO)c4ccccc43)CC2)C(C)C)c1 | COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4cccs4)c4ccccc43)CC2)C(C)C)c1 | {
"plogp": {
"source": 0.63,
"target": 2.74,
"change": 2.11
},
"qed": {
"source": 0.37,
"target": 0.24,
"change": -0.13
},
"drd2": {
"source": 0.06,
"target": 0.41,
"change": 0.35
},
"bbbp": {
"source": 0.39,
"target": 0.81,
"change": 0.42
},
"mutagenici... | 2 | train | seen | COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4cccs4)c4ccccc43)CC2)C(C)C)c1 | bbbp+drd2+plogp |
mumoinstruct:train:0df92493436b750c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1c2ccc(OCC(O)CO)cc2COc2cc(Nc3ccc(F)cc3F)ccc21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized l... | <SMILES> CCN(CC)CCOc1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1OC2 </SMILES> | {"source_smiles": "O=C1c2ccc(OCC(O)CO)cc2COc2cc(Nc3ccc(F)cc3F)ccc21", "properties": {"plogp": {"source": -2.36, "target": -0.48, "change": 1.88}, "qed": {"source": 0.56, "target": 0.49, "change": -0.07}, "drd2": {"source": 0.01, "target": 0.38, "change": 0.37}, "bbbp": {"source": 0.4, "target": 0.86, "change": 0.46}, "... | bbbp+drd2+plogp | O=C1c2ccc(OCC(O)CO)cc2COc2cc(Nc3ccc(F)cc3F)ccc21 | CCN(CC)CCOc1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1OC2 | {
"plogp": {
"source": -2.36,
"target": -0.48,
"change": 1.88
},
"qed": {
"source": 0.56,
"target": 0.49,
"change": -0.07
},
"drd2": {
"source": 0.01,
"target": 0.38,
"change": 0.37
},
"bbbp": {
"source": 0.4,
"target": 0.86,
"change": 0.46
},
"mutagenic... | 1 | train | seen | CCN(CC)CCOc1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1OC2 | bbbp+drd2+plogp |
mumoinstruct:train:f231a3469bd8fdb6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)C1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penal... | <SMILES> CN(C)C1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1 </SMILES> | {"source_smiles": "O=C(O)C1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)C1", "properties": {"plogp": {"source": 1.9, "target": 3.11, "change": 1.21}, "qed": {"source": 0.47, "target": 0.47, "change": 0.0}, "drd2": {"source": 0.03, "target": 0.33, "change": 0.3}, "bbbp": {"source": 0.53, "target": 0.87, "change": 0.34}, ... | bbbp+drd2+plogp | O=C(O)C1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)C1 | CN(C)C1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1 | {
"plogp": {
"source": 1.9,
"target": 3.11,
"change": 1.21
},
"qed": {
"source": 0.47,
"target": 0.47,
"change": 0
},
"drd2": {
"source": 0.03,
"target": 0.33,
"change": 0.3
},
"bbbp": {
"source": 0.53,
"target": 0.87,
"change": 0.34
},
"mutagenicity": {... | 0 | train | seen | CN(C)C1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:da3c1668458c2d0f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC1C(O)C(O)C(Oc2ccc(CCNC(=O)c3ccc(Cl)cc3)c(-c3cccc(C(F)(F)F)c3)c2)OC1(C)C </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partitio... | <SMILES> CN1CCC(Oc2ccc(CCNC(=O)c3ccc(Cl)cc3)c(-c3cccc(C(F)(F)F)c3)c2)CC1 </SMILES> | {"source_smiles": "COC1C(O)C(O)C(Oc2ccc(CCNC(=O)c3ccc(Cl)cc3)c(-c3cccc(C(F)(F)F)c3)c2)OC1(C)C", "properties": {"plogp": {"source": 1.22, "target": 3.77, "change": 2.55}, "qed": {"source": 0.33, "target": 0.39, "change": 0.06}, "drd2": {"source": 0.03, "target": 0.76, "change": 0.73}, "bbbp": {"source": 0.26, "target": ... | bbbp+drd2+plogp | COC1C(O)C(O)C(Oc2ccc(CCNC(=O)c3ccc(Cl)cc3)c(-c3cccc(C(F)(F)F)c3)c2)OC1(C)C | CN1CCC(Oc2ccc(CCNC(=O)c3ccc(Cl)cc3)c(-c3cccc(C(F)(F)F)c3)c2)CC1 | {
"plogp": {
"source": 1.22,
"target": 3.77,
"change": 2.55
},
"qed": {
"source": 0.33,
"target": 0.39,
"change": 0.06
},
"drd2": {
"source": 0.03,
"target": 0.76,
"change": 0.73
},
"bbbp": {
"source": 0.26,
"target": 0.9,
"change": 0.64
},
"mutagenicity... | 2 | train | seen | CN1CCC(Oc2ccc(CCNC(=O)c3ccc(Cl)cc3)c(-c3cccc(C(F)(F)F)c3)c2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:6173af0889eed201 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cccc(Cl)c1Nc1nc2ccc(N3CC(O)C(O)C3)nc2n2cncc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized l... | <SMILES> Cc1cccc(Cl)c1Nc1nc2ccc(N3CCN(CCN(C)C)CC3)nc2n2cncc12 </SMILES> | {"source_smiles": "Cc1cccc(Cl)c1Nc1nc2ccc(N3CC(O)C(O)C3)nc2n2cncc12", "properties": {"plogp": {"source": -0.4, "target": 1.39, "change": 1.79}, "qed": {"source": 0.48, "target": 0.47, "change": -0.01}, "drd2": {"source": 0.0, "target": 0.34, "change": 0.34}, "bbbp": {"source": 0.31, "target": 0.88, "change": 0.57}, "mu... | bbbp+drd2+plogp | Cc1cccc(Cl)c1Nc1nc2ccc(N3CC(O)C(O)C3)nc2n2cncc12 | Cc1cccc(Cl)c1Nc1nc2ccc(N3CCN(CCN(C)C)CC3)nc2n2cncc12 | {
"plogp": {
"source": -0.4,
"target": 1.39,
"change": 1.79
},
"qed": {
"source": 0.48,
"target": 0.47,
"change": -0.01
},
"drd2": {
"source": 0,
"target": 0.34,
"change": 0.34
},
"bbbp": {
"source": 0.31,
"target": 0.88,
"change": 0.57
},
"mutagenicity"... | 2 | train | seen | Cc1cccc(Cl)c1Nc1nc2ccc(N3CCN(CCN(C)C)CC3)nc2n2cncc12 | 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)N3CCN(C4CC4)CC3)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": 0.9, "change": 1.5}, "qed": {"source": 0.59, "target": 0.59, "change": 0.0}, "drd2": {"source": 0.05, "target": 0.46, "change": 0.41}, "bbbp": {"source": 0.53, "target": 0.83, "change": 0.3}... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC4CNCC4C3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.6,
"target": 0.9,
"change": 1.5
},
"qed": {
"source": 0.59,
"target": 0.59,
"change": 0
},
"drd2": {
"source": 0.05,
"target": 0.46,
"change": 0.41
},
"bbbp": {
"source": 0.53,
"target": 0.83,
"change": 0.3
},
"mutagenicity": {
... | 2 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:43c46b0011c574cd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CC2)NCNC3=O)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penali... | <SMILES> Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CCN(CC(F)(F)F)C3)CC2)nc1 </SMILES> | {"source_smiles": "Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CC2)NCNC3=O)nc1", "properties": {"plogp": {"source": 0.01, "target": 2.06, "change": 2.05}, "qed": {"source": 0.46, "target": 0.44, "change": -0.02}, "drd2": {"source": 0.01, "target": 0.67, "change": 0.66}, "bbbp": {"source": 0.4, "target": 0.72, "change": 0.32}... | bbbp+drd2+plogp | Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CC2)NCNC3=O)nc1 | Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CCN(CC(F)(F)F)C3)CC2)nc1 | {
"plogp": {
"source": 0.01,
"target": 2.06,
"change": 2.05
},
"qed": {
"source": 0.46,
"target": 0.44,
"change": -0.02
},
"drd2": {
"source": 0.01,
"target": 0.67,
"change": 0.66
},
"bbbp": {
"source": 0.4,
"target": 0.72,
"change": 0.32
},
"mutagenicit... | 2 | train | seen | Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CCN(CC(F)(F)F)C3)CC2)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:39f2093d5ab5ff83 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(Cc1ccc(OCCO)cc1)NCC(O)c1cccc(Cl)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your r... | <SMILES> CC(Cc1ccc(OCCN2CCN(c3cccc(Cl)c3)CC2)cc1)NCC(O)c1cccc(Cl)c1 </SMILES> | {"source_smiles": "CC(Cc1ccc(OCCO)cc1)NCC(O)c1cccc(Cl)c1", "properties": {"plogp": {"source": 0.91, "target": 2.33, "change": 1.42}, "qed": {"source": 0.65, "target": 0.35, "change": -0.3}, "drd2": {"source": 0.07, "target": 0.87, "change": 0.8}, "bbbp": {"source": 0.29, "target": 0.57, "change": 0.28}, "mutagenicity":... | bbbp+drd2+plogp | CC(Cc1ccc(OCCO)cc1)NCC(O)c1cccc(Cl)c1 | CC(Cc1ccc(OCCN2CCN(c3cccc(Cl)c3)CC2)cc1)NCC(O)c1cccc(Cl)c1 | {
"plogp": {
"source": 0.91,
"target": 2.33,
"change": 1.42
},
"qed": {
"source": 0.65,
"target": 0.35,
"change": -0.3
},
"drd2": {
"source": 0.07,
"target": 0.87,
"change": 0.8
},
"bbbp": {
"source": 0.29,
"target": 0.57,
"change": 0.28
},
"mutagenicity... | 5 | train | seen | CC(Cc1ccc(OCCN2CCN(c3cccc(Cl)c3)CC2)cc1)NCC(O)c1cccc(Cl)c1 | bbbp+drd2+plogp |
mumoinstruct:train:b403f0f7cd9a6a88 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(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 (penalize... | <SMILES> COc1cccc(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)c1OC </SMILES> | {"source_smiles": "O=C(O)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1", "properties": {"plogp": {"source": 0.18, "target": 1.56, "change": 1.38}, "qed": {"source": 0.8, "target": 0.55, "change": -0.25}, "drd2": {"source": 0.05, "target": 0.55, "change": 0.5}, "bbbp": {"source": 0.44, "target": 0.77, "change": 0.33}, "... | bbbp+drd2+plogp | O=C(O)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | COc1cccc(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)c1OC | {
"plogp": {
"source": 0.18,
"target": 1.56,
"change": 1.38
},
"qed": {
"source": 0.8,
"target": 0.55,
"change": -0.25
},
"drd2": {
"source": 0.05,
"target": 0.55,
"change": 0.5
},
"bbbp": {
"source": 0.44,
"target": 0.77,
"change": 0.33
},
"mutagenicity... | 1 | train | seen | COc1cccc(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)c1OC | bbbp+drd2+plogp |
mumoinstruct:train:84c6f3bd37101466 | 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(Cl)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(C4CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(C)O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": 0.15, "target": 1.27, "change": 1.12}, "qed": {"source": 0.51, "target": 0.57, "change": 0.06}, "drd2": {"source": 0.23, "target": 0.46, "change": 0.23}, "bbbp": {"source": 0.28, "target": 0.8, "change... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(C)O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": 0.15,
"target": 1.27,
"change": 1.12
},
"qed": {
"source": 0.51,
"target": 0.57,
"change": 0.06
},
"drd2": {
"source": 0.23,
"target": 0.46,
"change": 0.23
},
"bbbp": {
"source": 0.28,
"target": 0.8,
"change": 0.52
},
"mutagenicity... | 2 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:c281509c325d00fb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNCC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized log... | <SMILES> CC(C)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 </SMILES> | {"source_smiles": "CNCC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1", "properties": {"plogp": {"source": 0.08, "target": 1.26, "change": 1.18}, "qed": {"source": 0.86, "target": 0.85, "change": -0.01}, "drd2": {"source": 0.03, "target": 0.44, "change": 0.41}, "bbbp": {"source": 0.45, "target": 0.68, "change": 0.23}, "mut... | bbbp+drd2+plogp | CNCC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 | CC(C)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | {
"plogp": {
"source": 0.08,
"target": 1.26,
"change": 1.18
},
"qed": {
"source": 0.86,
"target": 0.85,
"change": -0.01
},
"drd2": {
"source": 0.03,
"target": 0.44,
"change": 0.41
},
"bbbp": {
"source": 0.45,
"target": 0.68,
"change": 0.23
},
"mutagenici... | 0 | train | seen | CC(C)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:f4c57338fd702e84 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1ccc(C=NN2CCN(Cc3ccccc3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your ... | <SMILES> C(=NN1CCN(Cc2ccccc2)CC1)c1ccc(-c2ccccc2)cc1 </SMILES> | {"source_smiles": "O=C(O)c1ccc(C=NN2CCN(Cc3ccccc3)CC2)cc1", "properties": {"plogp": {"source": 1.5, "target": 2.93, "change": 1.43}, "qed": {"source": 0.86, "target": 0.63, "change": -0.23}, "drd2": {"source": 0.01, "target": 0.44, "change": 0.43}, "bbbp": {"source": 0.53, "target": 0.95, "change": 0.42}, "mutagenicity... | bbbp+drd2+plogp | O=C(O)c1ccc(C=NN2CCN(Cc3ccccc3)CC2)cc1 | C(=NN1CCN(Cc2ccccc2)CC1)c1ccc(-c2ccccc2)cc1 | {
"plogp": {
"source": 1.5,
"target": 2.93,
"change": 1.43
},
"qed": {
"source": 0.86,
"target": 0.63,
"change": -0.23
},
"drd2": {
"source": 0.01,
"target": 0.44,
"change": 0.43
},
"bbbp": {
"source": 0.53,
"target": 0.95,
"change": 0.42
},
"mutagenicit... | 0 | train | seen | C(=NN1CCN(Cc2ccccc2)CC1)c1ccc(-c2ccccc2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:0133539aaed2c0e5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCC(O)CN1CCOCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized ... | <SMILES> COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN1CCN(C)CC1 </SMILES> | {"source_smiles": "COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCC(O)CN1CCOCC1", "properties": {"plogp": {"source": 0.94, "target": 1.97, "change": 1.03}, "qed": {"source": 0.53, "target": 0.59, "change": 0.06}, "drd2": {"source": 0.04, "target": 0.4, "change": 0.36}, "bbbp": {"source": 0.65, "target": 0.94, "change": 0.29}, "mu... | bbbp+drd2+plogp | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCC(O)CN1CCOCC1 | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN1CCN(C)CC1 | {
"plogp": {
"source": 0.94,
"target": 1.97,
"change": 1.03
},
"qed": {
"source": 0.53,
"target": 0.59,
"change": 0.06
},
"drd2": {
"source": 0.04,
"target": 0.4,
"change": 0.36
},
"bbbp": {
"source": 0.65,
"target": 0.94,
"change": 0.29
},
"mutagenicity... | 1 | train | seen | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN1CCN(C)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:3f56775fe9022020 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cn2c3c(cc(N4CCN(CCO)CC4)cc3c1=O)SCC2 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)... | <SMILES> O=C(O)c1cn2c3c(cc(N4CCN(Cc5ccccc5)CC4)cc3c1=O)SCC2 </SMILES> | {"source_smiles": "O=C(O)c1cn2c3c(cc(N4CCN(CCO)CC4)cc3c1=O)SCC2", "properties": {"plogp": {"source": -21.53, "target": -19.75, "change": 1.78}, "qed": {"source": 0.82, "target": 0.7, "change": -0.12}, "drd2": {"source": 0.03, "target": 0.44, "change": 0.41}, "bbbp": {"source": 0.08, "target": 0.4, "change": 0.32}, "mut... | bbbp+drd2+plogp | O=C(O)c1cn2c3c(cc(N4CCN(CCO)CC4)cc3c1=O)SCC2 | O=C(O)c1cn2c3c(cc(N4CCN(Cc5ccccc5)CC4)cc3c1=O)SCC2 | {
"plogp": {
"source": -21.53,
"target": -19.75,
"change": 1.78
},
"qed": {
"source": 0.82,
"target": 0.7,
"change": -0.12
},
"drd2": {
"source": 0.03,
"target": 0.44,
"change": 0.41
},
"bbbp": {
"source": 0.08,
"target": 0.4,
"change": 0.32
},
"mutageni... | 2 | train | seen | O=C(O)c1cn2c3c(cc(N4CCN(Cc5ccccc5)CC4)cc3c1=O)SCC2 | bbbp+drd2+plogp |
mumoinstruct:train:ee918bc39bfbbb74 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(=NC(CO)CO)c1c(O)nsc1Nc1ccc(Oc2cc(Cl)ccc2Cl)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized ... | <SMILES> NC(=NCCCN1CCOCC1)c1c(O)nsc1Nc1ccc(Oc2cc(Cl)ccc2Cl)cc1 </SMILES> | {"source_smiles": "NC(=NC(CO)CO)c1c(O)nsc1Nc1ccc(Oc2cc(Cl)ccc2Cl)cc1", "properties": {"plogp": {"source": 1.04, "target": 2.21, "change": 1.17}, "qed": {"source": 0.25, "target": 0.2, "change": -0.05}, "drd2": {"source": 0.01, "target": 0.26, "change": 0.25}, "bbbp": {"source": 0.39, "target": 0.7, "change": 0.31}, "mu... | bbbp+drd2+plogp | NC(=NC(CO)CO)c1c(O)nsc1Nc1ccc(Oc2cc(Cl)ccc2Cl)cc1 | NC(=NCCCN1CCOCC1)c1c(O)nsc1Nc1ccc(Oc2cc(Cl)ccc2Cl)cc1 | {
"plogp": {
"source": 1.04,
"target": 2.21,
"change": 1.17
},
"qed": {
"source": 0.25,
"target": 0.2,
"change": -0.05
},
"drd2": {
"source": 0.01,
"target": 0.26,
"change": 0.25
},
"bbbp": {
"source": 0.39,
"target": 0.7,
"change": 0.31
},
"mutagenicity... | 4 | train | seen | NC(=NCCCN1CCOCC1)c1c(O)nsc1Nc1ccc(Oc2cc(Cl)ccc2Cl)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:ef35ea8d95d4d67b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient... | <SMILES> O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccc2cc(F)ccc2c1 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -18.78, "change": 2.82}, "qed": {"source": 0.34, "target": 0.49, "change": 0.15}, "drd2": {"source": 0.06, "target": 0.79, "change": 0.73}, "bbbp": {"source": 0.52, "target": 0.89, "cha... | bbbp+drd2+plogp | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccc2cc(F)ccc2c1 | {
"plogp": {
"source": -21.6,
"target": -18.78,
"change": 2.82
},
"qed": {
"source": 0.34,
"target": 0.49,
"change": 0.15
},
"drd2": {
"source": 0.06,
"target": 0.79,
"change": 0.73
},
"bbbp": {
"source": 0.52,
"target": 0.89,
"change": 0.37
},
"mutageni... | 2 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccc2cc(F)ccc2c1 | bbbp+drd2+plogp |
mumoinstruct:train:d6885b8360b586bb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(O)CC3)c(F)cc2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP... | <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(C=CCN4CCN(c5ccccc5F)CC4)CC3)c(F)cc2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cn(C2CC2)c2cc(N3CCN(O)CC3)c(F)cc2c1=O", "properties": {"plogp": {"source": 0.11, "target": 1.22, "change": 1.11}, "qed": {"source": 0.88, "target": 0.48, "change": -0.4}, "drd2": {"source": 0.01, "target": 0.68, "change": 0.67}, "bbbp": {"source": 0.33, "target": 0.62, "change": 0.29}, "mutag... | bbbp+drd2+plogp | O=C(O)c1cn(C2CC2)c2cc(N3CCN(O)CC3)c(F)cc2c1=O | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C=CCN4CCN(c5ccccc5F)CC4)CC3)c(F)cc2c1=O | {
"plogp": {
"source": 0.11,
"target": 1.22,
"change": 1.11
},
"qed": {
"source": 0.88,
"target": 0.48,
"change": -0.4
},
"drd2": {
"source": 0.01,
"target": 0.68,
"change": 0.67
},
"bbbp": {
"source": 0.33,
"target": 0.62,
"change": 0.29
},
"mutagenicit... | 1 | train | seen | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C=CCN4CCN(c5ccccc5F)CC4)CC3)c(F)cc2c1=O | bbbp+drd2+plogp |
mumoinstruct:train:1ccb6fff45932a9d | 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(CCCNCCc4ccccc4)CC3)ccnc2c1 </SMILES> | {"source_smiles": "O=C(O)CNCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1", "properties": {"plogp": {"source": 0.98, "target": 2.56, "change": 1.58}, "qed": {"source": 0.48, "target": 0.38, "change": -0.1}, "drd2": {"source": 0.22, "target": 0.76, "change": 0.54}, "bbbp": {"source": 0.73, "target": 0.96, "change": 0.23}, "mutagen... | bbbp+drd2+plogp | O=C(O)CNCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1 | Clc1ccc2c(NCCCN3CCN(CCCNCCc4ccccc4)CC3)ccnc2c1 | {
"plogp": {
"source": 0.98,
"target": 2.56,
"change": 1.58
},
"qed": {
"source": 0.48,
"target": 0.38,
"change": -0.1
},
"drd2": {
"source": 0.22,
"target": 0.76,
"change": 0.54
},
"bbbp": {
"source": 0.73,
"target": 0.96,
"change": 0.23
},
"mutagenicit... | 5 | train | seen | Clc1ccc2c(NCCCN3CCN(CCCNCCc4ccccc4)CC3)ccnc2c1 | bbbp+drd2+plogp |
mumoinstruct:train:5cbfa2a55f80ea5d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(=O)C(O)CCNC(=NS(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition c... | <SMILES> CN1CCC(NC(=NS(=O)(=O)c2ccc(Cl)cc2)N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)CC1 </SMILES> | {"source_smiles": "NC(=O)C(O)CCNC(=NS(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1", "properties": {"plogp": {"source": 0.11, "target": 1.88, "change": 1.77}, "qed": {"source": 0.28, "target": 0.34, "change": 0.06}, "drd2": {"source": 0.02, "target": 0.31, "change": 0.29}, "bbbp": {"source": 0.06, "target": 0.2... | bbbp+drd2+plogp | NC(=O)C(O)CCNC(=NS(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1 | CN1CCC(NC(=NS(=O)(=O)c2ccc(Cl)cc2)N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)CC1 | {
"plogp": {
"source": 0.11,
"target": 1.88,
"change": 1.77
},
"qed": {
"source": 0.28,
"target": 0.34,
"change": 0.06
},
"drd2": {
"source": 0.02,
"target": 0.31,
"change": 0.29
},
"bbbp": {
"source": 0.06,
"target": 0.28,
"change": 0.22
},
"mutagenicit... | 4 | train | seen | CN1CCC(NC(=NS(=O)(=O)c2ccc(Cl)cc2)N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:61fa238fd7800867 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OC(CN1CCNCC1)(Cn1cncn1)c1ccc(F)cc1F </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your res... | <SMILES> OC(CN1CCC(OCc2ccccc2)CC1)(Cn1cncn1)c1ccc(F)cc1F </SMILES> | {"source_smiles": "OC(CN1CCNCC1)(Cn1cncn1)c1ccc(F)cc1F", "properties": {"plogp": {"source": -1.42, "target": 0.66, "change": 2.08}, "qed": {"source": 0.83, "target": 0.6, "change": -0.23}, "drd2": {"source": 0.04, "target": 0.32, "change": 0.28}, "bbbp": {"source": 0.67, "target": 0.89, "change": 0.22}, "mutagenicity":... | bbbp+drd2+plogp | OC(CN1CCNCC1)(Cn1cncn1)c1ccc(F)cc1F | OC(CN1CCC(OCc2ccccc2)CC1)(Cn1cncn1)c1ccc(F)cc1F | {
"plogp": {
"source": -1.42,
"target": 0.66,
"change": 2.08
},
"qed": {
"source": 0.83,
"target": 0.6,
"change": -0.23
},
"drd2": {
"source": 0.04,
"target": 0.32,
"change": 0.28
},
"bbbp": {
"source": 0.67,
"target": 0.89,
"change": 0.22
},
"mutagenici... | 2 | train | seen | OC(CN1CCC(OCc2ccccc2)CC1)(Cn1cncn1)c1ccc(F)cc1F | bbbp+drd2+plogp |
mumoinstruct:train:36ddad83cc8aca36 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2nccc(C(O)CN3CCC(NCc4nc5c(C#N)cccc5[nH]4)CC3)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pen... | <SMILES> COc1ccc2nccc(C(O)CN3CCC(NCc4cc5cc(Cl)ccc5[nH]4)CC3)c2c1 </SMILES> | {"source_smiles": "COc1ccc2nccc(C(O)CN3CCC(NCc4nc5c(C#N)cccc5[nH]4)CC3)c2c1", "properties": {"plogp": {"source": 0.59, "target": 1.75, "change": 1.16}, "qed": {"source": 0.39, "target": 0.37, "change": -0.02}, "drd2": {"source": 0.46, "target": 0.94, "change": 0.48}, "bbbp": {"source": 0.34, "target": 0.61, "change": 0... | bbbp+drd2+plogp | COc1ccc2nccc(C(O)CN3CCC(NCc4nc5c(C#N)cccc5[nH]4)CC3)c2c1 | COc1ccc2nccc(C(O)CN3CCC(NCc4cc5cc(Cl)ccc5[nH]4)CC3)c2c1 | {
"plogp": {
"source": 0.59,
"target": 1.75,
"change": 1.16
},
"qed": {
"source": 0.39,
"target": 0.37,
"change": -0.02
},
"drd2": {
"source": 0.46,
"target": 0.94,
"change": 0.48
},
"bbbp": {
"source": 0.34,
"target": 0.61,
"change": 0.27
},
"mutagenici... | 1 | train | seen | COc1ccc2nccc(C(O)CN3CCC(NCc4cc5cc(Cl)ccc5[nH]4)CC3)c2c1 | bbbp+drd2+plogp |
mumoinstruct:train:cc7f93f5fb979f9f | 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)N3CCN(CC(F)F)CC3)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": 0.76, "change": 1.64}, "qed": {"source": 0.58, "target": 0.51, "change": -0.07}, "drd2": {"source": 0.01, "target": 0.5, "change": 0.49}, "bbbp": {"source": 0.25, "target": 0.67, "change": 0... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)c(OC)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)F)CC3)c(OC)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.88,
"target": 0.76,
"change": 1.64
},
"qed": {
"source": 0.58,
"target": 0.51,
"change": -0.07
},
"drd2": {
"source": 0.01,
"target": 0.5,
"change": 0.49
},
"bbbp": {
"source": 0.25,
"target": 0.67,
"change": 0.42
},
"mutagenici... | 4 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)F)CC3)c(OC)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:147aa2210fcd0b99 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCC(NCC(O)CO)CC3)cc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized... | <SMILES> COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(C)CC3)cc12 </SMILES> | {"source_smiles": "COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCC(NCC(O)CO)CC3)cc12", "properties": {"plogp": {"source": 0.69, "target": 2.06, "change": 1.37}, "qed": {"source": 0.48, "target": 0.78, "change": 0.3}, "drd2": {"source": 0.26, "target": 0.93, "change": 0.67}, "bbbp": {"source": 0.71, "target": 0.99, "change": 0.28}, "m... | bbbp+drd2+plogp | COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCC(NCC(O)CO)CC3)cc12 | COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(C)CC3)cc12 | {
"plogp": {
"source": 0.69,
"target": 2.06,
"change": 1.37
},
"qed": {
"source": 0.48,
"target": 0.78,
"change": 0.3
},
"drd2": {
"source": 0.26,
"target": 0.93,
"change": 0.67
},
"bbbp": {
"source": 0.71,
"target": 0.99,
"change": 0.28
},
"mutagenicity... | 0 | train | seen | COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(C)CC3)cc12 | bbbp+drd2+plogp |
mumoinstruct:train:155dcf4e86b4090d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(O)c1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Yo... | <SMILES> CCCc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1 </SMILES> | {"source_smiles": "CC(O)c1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1", "properties": {"plogp": {"source": -0.11, "target": 1.15, "change": 1.26}, "qed": {"source": 0.76, "target": 0.77, "change": 0.01}, "drd2": {"source": 0.28, "target": 0.51, "change": 0.23}, "bbbp": {"source": 0.59, "target": 0.88, "change": 0.29}, "mutageni... | bbbp+drd2+plogp | CC(O)c1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1 | CCCc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1 | {
"plogp": {
"source": -0.11,
"target": 1.15,
"change": 1.26
},
"qed": {
"source": 0.76,
"target": 0.77,
"change": 0.01
},
"drd2": {
"source": 0.28,
"target": 0.51,
"change": 0.23
},
"bbbp": {
"source": 0.59,
"target": 0.88,
"change": 0.29
},
"mutagenici... | 1 | train | seen | CCCc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:817c4a8a8672e4ea | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(OCC(O)CN2CCNCC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your response sh... | <SMILES> COc1ccc(OCC(O)CN2CCN(c3ccc(OC)cc3)CC2)cc1 </SMILES> | {"source_smiles": "COc1ccc(OCC(O)CN2CCNCC2)cc1", "properties": {"plogp": {"source": -0.49, "target": 0.95, "change": 1.44}, "qed": {"source": 0.78, "target": 0.77, "change": -0.01}, "drd2": {"source": 0.01, "target": 0.22, "change": 0.21}, "bbbp": {"source": 0.45, "target": 0.66, "change": 0.21}, "mutagenicity": {"sour... | bbbp+drd2+plogp | COc1ccc(OCC(O)CN2CCNCC2)cc1 | COc1ccc(OCC(O)CN2CCN(c3ccc(OC)cc3)CC2)cc1 | {
"plogp": {
"source": -0.49,
"target": 0.95,
"change": 1.44
},
"qed": {
"source": 0.78,
"target": 0.77,
"change": -0.01
},
"drd2": {
"source": 0.01,
"target": 0.22,
"change": 0.21
},
"bbbp": {
"source": 0.45,
"target": 0.66,
"change": 0.21
},
"mutagenic... | 1 | train | seen | COc1ccc(OCC(O)CN2CCN(c3ccc(OC)cc3)CC2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:cbb427a9b114af20 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)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)N3CCC(N4CCOCC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)c(Cl)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.45, "target": 1.14, "change": 1.59}, "qed": {"source": 0.59, "target": 0.51, "change": -0.08}, "drd2": {"source": 0.01, "target": 0.35, "change": 0.34}, "bbbp": {"source": 0.34, "target": 0.69, "change": ... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCOCC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.45,
"target": 1.14,
"change": 1.59
},
"qed": {
"source": 0.59,
"target": 0.51,
"change": -0.08
},
"drd2": {
"source": 0.01,
"target": 0.35,
"change": 0.34
},
"bbbp": {
"source": 0.34,
"target": 0.69,
"change": 0.35
},
"mutagenic... | 2 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCOCC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:c18ad334f6555136 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(C(=O)NC2CCN(C)CC2)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)NC(C)(C)CO3)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water par... | <SMILES> COc1cc(C(=O)NC2CCN(C)CC2)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)CC3)n1 </SMILES> | {"source_smiles": "COc1cc(C(=O)NC2CCN(C)CC2)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)NC(C)(C)CO3)n1", "properties": {"plogp": {"source": -1.88, "target": 2.11, "change": 3.99}, "qed": {"source": 0.31, "target": 0.38, "change": 0.07}, "drd2": {"source": 0.14, "target": 0.35, "change": 0.21}, "bbbp": {"source": 0.66, "tar... | bbbp+drd2+plogp | COc1cc(C(=O)NC2CCN(C)CC2)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)NC(C)(C)CO3)n1 | COc1cc(C(=O)NC2CCN(C)CC2)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)CC3)n1 | {
"plogp": {
"source": -1.88,
"target": 2.11,
"change": 3.99
},
"qed": {
"source": 0.31,
"target": 0.38,
"change": 0.07
},
"drd2": {
"source": 0.14,
"target": 0.35,
"change": 0.21
},
"bbbp": {
"source": 0.66,
"target": 0.88,
"change": 0.22
},
"mutagenici... | 0 | train | seen | COc1cc(C(=O)NC2CCN(C)CC2)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)CC3)n1 | 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(C4CC4)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": 0.9, "change": 1.17}, "qed": {"source": 0.53, "target": 0.59, "change": 0.06}, "drd2": {"source": 0.07, "target": 0.46, "change": 0.39}, "bbbp": {"source": 0.51, "target": 0.83, "chang... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CCOC4(CCNCC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.27,
"target": 0.9,
"change": 1.17
},
"qed": {
"source": 0.53,
"target": 0.59,
"change": 0.06
},
"drd2": {
"source": 0.07,
"target": 0.46,
"change": 0.39
},
"bbbp": {
"source": 0.51,
"target": 0.83,
"change": 0.32
},
"mutagenicit... | 4 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:73838a7f0d308028 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)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)NCC3CCN(C)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.82, "target": 0.98, "change": 1.8}, "qed": {"source": 0.61, "target": 0.55, "change": -0.06}, "drd2": {"source": 0.01, "target": 0.25, "change": 0.24}, "bbbp": {"source": 0.44, "target": 0.72, "change": 0.... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)NCC3CCN(C)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.82,
"target": 0.98,
"change": 1.8
},
"qed": {
"source": 0.61,
"target": 0.55,
"change": -0.06
},
"drd2": {
"source": 0.01,
"target": 0.25,
"change": 0.24
},
"bbbp": {
"source": 0.44,
"target": 0.72,
"change": 0.28
},
"mutagenici... | 4 | train | seen | CCc1ncnc(-c2ccc(C(=O)NCC3CCN(C)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:cbf7243d036b069b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(C=NN)o4)CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (p... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Cl)o4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(C=NN)o4)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -0.73, "target": 0.47, "change": 1.2}, "qed": {"source": 0.37, "target": 0.73, "change": 0.36}, "drd2": {"source": 0.19, "target": 0.51, "change": 0.32}, "bbbp": {"source": 0.4, "target": 0.66, "change": 0... | bbbp+drd2+plogp | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(C=NN)o4)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Cl)o4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -0.73,
"target": 0.47,
"change": 1.2
},
"qed": {
"source": 0.37,
"target": 0.73,
"change": 0.36
},
"drd2": {
"source": 0.19,
"target": 0.51,
"change": 0.32
},
"bbbp": {
"source": 0.4,
"target": 0.66,
"change": 0.26
},
"mutagenicity... | 4 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Cl)o4)CC3)c(F)c2)C(=O)O1 | bbbp+drd2+plogp |
mumoinstruct:train:7c97179d1bcf6d34 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccccc1OCCNCC(O)COc1cccc2[nH]nnc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your r... | <SMILES> COc1ccccc1OCCNCC(O)COc1ccccc1 </SMILES> | {"source_smiles": "COc1ccccc1OCCNCC(O)COc1cccc2[nH]nnc12", "properties": {"plogp": {"source": -0.4, "target": 0.92, "change": 1.32}, "qed": {"source": 0.47, "target": 0.66, "change": 0.19}, "drd2": {"source": 0.12, "target": 0.46, "change": 0.34}, "bbbp": {"source": 0.44, "target": 0.65, "change": 0.21}, "mutagenicity"... | bbbp+drd2+plogp | COc1ccccc1OCCNCC(O)COc1cccc2[nH]nnc12 | COc1ccccc1OCCNCC(O)COc1ccccc1 | {
"plogp": {
"source": -0.4,
"target": 0.92,
"change": 1.32
},
"qed": {
"source": 0.47,
"target": 0.66,
"change": 0.19
},
"drd2": {
"source": 0.12,
"target": 0.46,
"change": 0.34
},
"bbbp": {
"source": 0.44,
"target": 0.65,
"change": 0.21
},
"mutagenicit... | 5 | train | seen | COc1ccccc1OCCNCC(O)COc1ccccc1 | bbbp+drd2+plogp |
mumoinstruct:train:3eabc32cba9893f3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(N2CCOCC2)ccc1Nc1nc(Nc2cc(F)ccc2C(N)=O)c2cc[nH]c2n1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pe... | <SMILES> CCCN1CCC(c2ccc(Nc3nc(Nc4cc(F)ccc4C(N)=O)c4cc[nH]c4n3)c(OC)c2)CC1 </SMILES> | {"source_smiles": "COc1cc(N2CCOCC2)ccc1Nc1nc(Nc2cc(F)ccc2C(N)=O)c2cc[nH]c2n1", "properties": {"plogp": {"source": 1.37, "target": 2.49, "change": 1.12}, "qed": {"source": 0.32, "target": 0.24, "change": -0.08}, "drd2": {"source": 0.01, "target": 0.64, "change": 0.63}, "bbbp": {"source": 0.38, "target": 0.7, "change": 0... | bbbp+drd2+plogp | COc1cc(N2CCOCC2)ccc1Nc1nc(Nc2cc(F)ccc2C(N)=O)c2cc[nH]c2n1 | CCCN1CCC(c2ccc(Nc3nc(Nc4cc(F)ccc4C(N)=O)c4cc[nH]c4n3)c(OC)c2)CC1 | {
"plogp": {
"source": 1.37,
"target": 2.49,
"change": 1.12
},
"qed": {
"source": 0.32,
"target": 0.24,
"change": -0.08
},
"drd2": {
"source": 0.01,
"target": 0.64,
"change": 0.63
},
"bbbp": {
"source": 0.38,
"target": 0.7,
"change": 0.32
},
"mutagenicit... | 2 | train | seen | CCCN1CCC(c2ccc(Nc3nc(Nc4cc(F)ccc4C(N)=O)c4cc[nH]c4n3)c(OC)c2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:f045f72e4a20e97b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccncn5)C4)CC3C(=O)O)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pen... | <SMILES> COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5cccc(F)c5F)C4)CC3C(=O)O)c2c1 </SMILES> | {"source_smiles": "COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccncn5)C4)CC3C(=O)O)c2c1", "properties": {"plogp": {"source": 0.18, "target": 1.36, "change": 1.18}, "qed": {"source": 0.51, "target": 0.43, "change": -0.08}, "drd2": {"source": 0.25, "target": 0.71, "change": 0.46}, "bbbp": {"source": 0.73, "target": 0.94, "change": 0... | bbbp+drd2+plogp | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccncn5)C4)CC3C(=O)O)c2c1 | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5cccc(F)c5F)C4)CC3C(=O)O)c2c1 | {
"plogp": {
"source": 0.18,
"target": 1.36,
"change": 1.18
},
"qed": {
"source": 0.51,
"target": 0.43,
"change": -0.08
},
"drd2": {
"source": 0.25,
"target": 0.71,
"change": 0.46
},
"bbbp": {
"source": 0.73,
"target": 0.94,
"change": 0.21
},
"mutagenici... | 4 | train | seen | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5cccc(F)c5F)C4)CC3C(=O)O)c2c1 | bbbp+drd2+plogp |
mumoinstruct:train:b5e2cdfd85facabf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient... | <SMILES> O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1cccc([N+](=O)[O-])c1 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -19.76, "change": 1.84}, "qed": {"source": 0.34, "target": 0.43, "change": 0.09}, "drd2": {"source": 0.06, "target": 0.4, "change": 0.34}, "bbbp": {"source": 0.52, "target": 0.75, "chan... | bbbp+drd2+plogp | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1cccc([N+](=O)[O-])c1 | {
"plogp": {
"source": -21.6,
"target": -19.76,
"change": 1.84
},
"qed": {
"source": 0.34,
"target": 0.43,
"change": 0.09
},
"drd2": {
"source": 0.06,
"target": 0.4,
"change": 0.34
},
"bbbp": {
"source": 0.52,
"target": 0.75,
"change": 0.23
},
"mutagenic... | 0 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1cccc([N+](=O)[O-])c1 | bbbp+drd2+plogp |
mumoinstruct:train:61eb30a8f976019d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water ... | <SMILES> Oc1ccc2c3c1OC1c4[nH]c5c(F)cccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -27.84, "target": -26.05, "change": 1.79}, "qed": {"source": 0.35, "target": 0.58, "change": 0.23}, "drd2": {"source": 0.04, "target": 0.99, "change": 0.95}, "bbbp": {"source": 0.73... | bbbp+drd2+plogp | CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1c4[nH]c5c(F)cccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -27.84,
"target": -26.05,
"change": 1.79
},
"qed": {
"source": 0.35,
"target": 0.58,
"change": 0.23
},
"drd2": {
"source": 0.04,
"target": 0.99,
"change": 0.95
},
"bbbp": {
"source": 0.73,
"target": 0.98,
"change": 0.25
},
"mutagen... | 1 | train | seen | Oc1ccc2c3c1OC1c4[nH]c5c(F)cccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | bbbp+drd2+plogp |
mumoinstruct:train:62adb094246ec249 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(c1ncc[nH]1)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 co... | <SMILES> CC(C)CN1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 </SMILES> | {"source_smiles": "O=C(c1ncc[nH]1)N1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1", "properties": {"plogp": {"source": 0.52, "target": 1.56, "change": 1.04}, "qed": {"source": 0.43, "target": 0.6, "change": 0.17}, "drd2": {"source": 0.01, "target": 0.39, "change": 0.38}, "bbbp": {"source": 0.44, "target": 0.88,... | bbbp+drd2+plogp | O=C(c1ncc[nH]1)N1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 | CC(C)CN1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 | {
"plogp": {
"source": 0.52,
"target": 1.56,
"change": 1.04
},
"qed": {
"source": 0.43,
"target": 0.6,
"change": 0.17
},
"drd2": {
"source": 0.01,
"target": 0.39,
"change": 0.38
},
"bbbp": {
"source": 0.44,
"target": 0.88,
"change": 0.44
},
"mutagenicity... | 5 | train | seen | CC(C)CN1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:1de603b3d5c46389 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(=O)NCc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your ... | <SMILES> CCCN(CCC)Cc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O </SMILES> | {"source_smiles": "NC(=O)NCc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O", "properties": {"plogp": {"source": 1.87, "target": 3.46, "change": 1.59}, "qed": {"source": 0.58, "target": 0.5, "change": -0.08}, "drd2": {"source": 0.01, "target": 0.73, "change": 0.72}, "bbbp": {"source": 0.7, "target": 0.9, "change": 0.2}, "mutagenicity": ... | bbbp+drd2+plogp | NC(=O)NCc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O | CCCN(CCC)Cc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O | {
"plogp": {
"source": 1.87,
"target": 3.46,
"change": 1.59
},
"qed": {
"source": 0.58,
"target": 0.5,
"change": -0.08
},
"drd2": {
"source": 0.01,
"target": 0.73,
"change": 0.72
},
"bbbp": {
"source": 0.7,
"target": 0.9,
"change": 0.2
},
"mutagenicity":... | 1 | train | seen | CCCN(CCC)Cc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O | bbbp+drd2+plogp |
mumoinstruct:train:dd5af1d191ab2a63 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(OCC2(O)CCS(=O)(=O)CC2)cc(C)c1-c1cccc(COc2ccc3c(c2)OCC3CC(=O)O)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition co... | <SMILES> Cc1cc(OC2CCN(C)CC2)cc(C)c1-c1cccc(COc2ccc3c(c2)OCC3CC(=O)O)c1 </SMILES> | {"source_smiles": "Cc1cc(OCC2(O)CCS(=O)(=O)CC2)cc(C)c1-c1cccc(COc2ccc3c(c2)OCC3CC(=O)O)c1", "properties": {"plogp": {"source": 1.28, "target": 2.51, "change": 1.23}, "qed": {"source": 0.38, "target": 0.41, "change": 0.03}, "drd2": {"source": 0.02, "target": 0.28, "change": 0.26}, "bbbp": {"source": 0.36, "target": 0.61... | bbbp+drd2+plogp | Cc1cc(OCC2(O)CCS(=O)(=O)CC2)cc(C)c1-c1cccc(COc2ccc3c(c2)OCC3CC(=O)O)c1 | Cc1cc(OC2CCN(C)CC2)cc(C)c1-c1cccc(COc2ccc3c(c2)OCC3CC(=O)O)c1 | {
"plogp": {
"source": 1.28,
"target": 2.51,
"change": 1.23
},
"qed": {
"source": 0.38,
"target": 0.41,
"change": 0.03
},
"drd2": {
"source": 0.02,
"target": 0.28,
"change": 0.26
},
"bbbp": {
"source": 0.36,
"target": 0.61,
"change": 0.25
},
"mutagenicit... | 2 | train | seen | Cc1cc(OC2CCN(C)CC2)cc(C)c1-c1cccc(COc2ccc3c(c2)OCC3CC(=O)O)c1 | bbbp+drd2+plogp |
mumoinstruct:train:c7b6471d454c9f37 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> c1cncc(CCN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalize... | <SMILES> FC1(Cc2ccccc2)CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 </SMILES> | {"source_smiles": "c1cncc(CCN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1", "properties": {"plogp": {"source": 1.06, "target": 2.06, "change": 1.0}, "qed": {"source": 0.48, "target": 0.47, "change": -0.01}, "drd2": {"source": 0.45, "target": 0.93, "change": 0.48}, "bbbp": {"source": 0.7, "target": 0.96, "change": 0.26}, "... | bbbp+drd2+plogp | c1cncc(CCN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1 | FC1(Cc2ccccc2)CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 | {
"plogp": {
"source": 1.06,
"target": 2.06,
"change": 1
},
"qed": {
"source": 0.48,
"target": 0.47,
"change": -0.01
},
"drd2": {
"source": 0.45,
"target": 0.93,
"change": 0.48
},
"bbbp": {
"source": 0.7,
"target": 0.96,
"change": 0.26
},
"mutagenicity":... | 4 | train | seen | FC1(Cc2ccccc2)CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:31ee9344fd89884d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CC4(CN(C)C4)C3)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)N3CC4(CN(C)C4)C3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.26, "target": 1.06, "change": 1.32}, "qed": {"source": 0.61, "target": 0.56, "change": -0.05}, "drd2": {"source": 0.14, "target": 0.57, "change": 0.43}, "bbbp": {"source": 0.59, "target": 0.86, "chan... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC4(CN(C)C4)C3)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": 0.61,
"target": 0.56,
"change": -0.05
},
"drd2": {
"source": 0.14,
"target": 0.57,
"change": 0.43
},
"bbbp": {
"source": 0.59,
"target": 0.86,
"change": 0.27
},
"mutagenic... | 1 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:f686423288b8c92b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OCC(O)CN1CCc2c(cc(O)c(O)c2Cl)C(c2ccc(O)cc2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP... | <SMILES> CCCN1CCc2c(cc(O)c(O)c2Cl)C(c2ccc(O)cc2)C1 </SMILES> | {"source_smiles": "OCC(O)CN1CCc2c(cc(O)c(O)c2Cl)C(c2ccc(O)cc2)C1", "properties": {"plogp": {"source": -4.19, "target": -2.26, "change": 1.93}, "qed": {"source": 0.52, "target": 0.74, "change": 0.22}, "drd2": {"source": 0.46, "target": 0.98, "change": 0.52}, "bbbp": {"source": 0.12, "target": 0.6, "change": 0.48}, "muta... | bbbp+drd2+plogp | OCC(O)CN1CCc2c(cc(O)c(O)c2Cl)C(c2ccc(O)cc2)C1 | CCCN1CCc2c(cc(O)c(O)c2Cl)C(c2ccc(O)cc2)C1 | {
"plogp": {
"source": -4.19,
"target": -2.26,
"change": 1.93
},
"qed": {
"source": 0.52,
"target": 0.74,
"change": 0.22
},
"drd2": {
"source": 0.46,
"target": 0.98,
"change": 0.52
},
"bbbp": {
"source": 0.12,
"target": 0.6,
"change": 0.48
},
"mutagenici... | 2 | train | seen | CCCN1CCc2c(cc(O)c(O)c2Cl)C(c2ccc(O)cc2)C1 | bbbp+drd2+plogp |
mumoinstruct:train:6f93f8f3de27d4f4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)=CC1CC(C)C2CCC(C)c3c(OC4OC(C)C(O)C(O)C4O)c(O)c(C)c1c32 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (... | <SMILES> CC(C)=CC1CC(C)C2CCC(C)c3c(O)c(O)c(C)c1c32 </SMILES> | {"source_smiles": "CC(C)=CC1CC(C)C2CCC(C)c3c(OC4OC(C)C(O)C(O)C4O)c(O)c(C)c1c32", "properties": {"plogp": {"source": -1.01, "target": 0.81, "change": 1.82}, "qed": {"source": 0.52, "target": 0.53, "change": 0.01}, "drd2": {"source": 0.03, "target": 0.23, "change": 0.2}, "bbbp": {"source": 0.39, "target": 0.75, "change":... | bbbp+drd2+plogp | CC(C)=CC1CC(C)C2CCC(C)c3c(OC4OC(C)C(O)C(O)C4O)c(O)c(C)c1c32 | CC(C)=CC1CC(C)C2CCC(C)c3c(O)c(O)c(C)c1c32 | {
"plogp": {
"source": -1.01,
"target": 0.81,
"change": 1.82
},
"qed": {
"source": 0.52,
"target": 0.53,
"change": 0.01
},
"drd2": {
"source": 0.03,
"target": 0.23,
"change": 0.2
},
"bbbp": {
"source": 0.39,
"target": 0.75,
"change": 0.36
},
"mutagenicit... | 2 | train | seen | CC(C)=CC1CC(C)C2CCC(C)c3c(O)c(O)c(C)c1c32 | bbbp+drd2+plogp |
mumoinstruct:train:62992b0a7c378ff0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1nn(C)cc1-c1nc2c(N3CCN(Cc4cncnc4)CC3)c(Cl)cnc2[nH]1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penali... | <SMILES> Cc1nn(C)cc1-c1nc2c(N3CCN(Cc4ccc(Cl)cc4)CC3)c(Cl)cnc2[nH]1 </SMILES> | {"source_smiles": "Cc1nn(C)cc1-c1nc2c(N3CCN(Cc4cncnc4)CC3)c(Cl)cnc2[nH]1", "properties": {"plogp": {"source": 0.24, "target": 1.84, "change": 1.6}, "qed": {"source": 0.54, "target": 0.5, "change": -0.04}, "drd2": {"source": 0.05, "target": 0.41, "change": 0.36}, "bbbp": {"source": 0.58, "target": 0.8, "change": 0.22}, ... | bbbp+drd2+plogp | Cc1nn(C)cc1-c1nc2c(N3CCN(Cc4cncnc4)CC3)c(Cl)cnc2[nH]1 | Cc1nn(C)cc1-c1nc2c(N3CCN(Cc4ccc(Cl)cc4)CC3)c(Cl)cnc2[nH]1 | {
"plogp": {
"source": 0.24,
"target": 1.84,
"change": 1.6
},
"qed": {
"source": 0.54,
"target": 0.5,
"change": -0.04
},
"drd2": {
"source": 0.05,
"target": 0.41,
"change": 0.36
},
"bbbp": {
"source": 0.58,
"target": 0.8,
"change": 0.22
},
"mutagenicity"... | 4 | train | seen | Cc1nn(C)cc1-c1nc2c(N3CCN(Cc4ccc(Cl)cc4)CC3)c(Cl)cnc2[nH]1 | bbbp+drd2+plogp |
mumoinstruct:train:64675ddbc3c0ee73 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(O)CN1CCN(Cc2csc(-c3cnn(C)c3)n2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your r... | <SMILES> Cn1cc(-c2nc(CN3CCN(c4nccs4)CC3)cs2)cn1 </SMILES> | {"source_smiles": "CC(O)CN1CCN(Cc2csc(-c3cnn(C)c3)n2)CC1", "properties": {"plogp": {"source": -0.61, "target": 0.72, "change": 1.33}, "qed": {"source": 0.89, "target": 0.73, "change": -0.16}, "drd2": {"source": 0.01, "target": 0.24, "change": 0.23}, "bbbp": {"source": 0.61, "target": 0.94, "change": 0.33}, "mutagenicit... | bbbp+drd2+plogp | CC(O)CN1CCN(Cc2csc(-c3cnn(C)c3)n2)CC1 | Cn1cc(-c2nc(CN3CCN(c4nccs4)CC3)cs2)cn1 | {
"plogp": {
"source": -0.61,
"target": 0.72,
"change": 1.33
},
"qed": {
"source": 0.89,
"target": 0.73,
"change": -0.16
},
"drd2": {
"source": 0.01,
"target": 0.24,
"change": 0.23
},
"bbbp": {
"source": 0.61,
"target": 0.94,
"change": 0.33
},
"mutagenic... | 4 | train | seen | Cn1cc(-c2nc(CN3CCN(c4nccs4)CC3)cs2)cn1 | bbbp+drd2+plogp |
mumoinstruct:train:0dac8156716eb02b | 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(C4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCN(C(=NC)NC#N)CC3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.33, "target": 0.9, "change": 1.23}, "qed": {"source": 0.18, "target": 0.59, "change": 0.41}, "drd2": {"source": 0.02, "target": 0.46, "change": 0.44}, "bbbp": {"source": 0.15, "target": 0.83, "ch... | 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(C4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.33,
"target": 0.9,
"change": 1.23
},
"qed": {
"source": 0.18,
"target": 0.59,
"change": 0.41
},
"drd2": {
"source": 0.02,
"target": 0.46,
"change": 0.44
},
"bbbp": {
"source": 0.15,
"target": 0.83,
"change": 0.68
},
"mutagenicit... | 5 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:ff3e782ce51b3fd8 | 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> CC(C)c1ccccc1Sc1ccc(-c2ccnc(N3CCN(C)CC3)c2)cc1C(F)(F)F </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": 3.78, "change": 1.48}, "qed": {"source": 0.4, "target": 0.41, "change": 0.01}, "drd2": {"source": 0.03, "target": 0.73, "change": 0.7}, "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 | CC(C)c1ccccc1Sc1ccc(-c2ccnc(N3CCN(C)CC3)c2)cc1C(F)(F)F | {
"plogp": {
"source": 2.3,
"target": 3.78,
"change": 1.48
},
"qed": {
"source": 0.4,
"target": 0.41,
"change": 0.01
},
"drd2": {
"source": 0.03,
"target": 0.73,
"change": 0.7
},
"bbbp": {
"source": 0.49,
"target": 0.94,
"change": 0.45
},
"mutagenicity":... | 0 | train | seen | CC(C)c1ccccc1Sc1ccc(-c2ccnc(N3CCN(C)CC3)c2)cc1C(F)(F)F | bbbp+drd2+plogp |
mumoinstruct:train:f28ec16dcb51bbf8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2nccc(C(O)CN3CCC(NCc4cc5cccc(O)c5c(=O)[nH]4)CC3)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (... | <SMILES> COc1ccc2nccc(C(O)CN3CCC(NCc4cc5c(Cl)cc(Cl)cc5[nH]4)CC3)c2c1 </SMILES> | {"source_smiles": "COc1ccc2nccc(C(O)CN3CCC(NCc4cc5cccc(O)c5c(=O)[nH]4)CC3)c2c1", "properties": {"plogp": {"source": 0.45, "target": 2.06, "change": 1.61}, "qed": {"source": 0.33, "target": 0.32, "change": -0.01}, "drd2": {"source": 0.48, "target": 0.94, "change": 0.46}, "bbbp": {"source": 0.32, "target": 0.57, "change"... | bbbp+drd2+plogp | COc1ccc2nccc(C(O)CN3CCC(NCc4cc5cccc(O)c5c(=O)[nH]4)CC3)c2c1 | COc1ccc2nccc(C(O)CN3CCC(NCc4cc5c(Cl)cc(Cl)cc5[nH]4)CC3)c2c1 | {
"plogp": {
"source": 0.45,
"target": 2.06,
"change": 1.61
},
"qed": {
"source": 0.33,
"target": 0.32,
"change": -0.01
},
"drd2": {
"source": 0.48,
"target": 0.94,
"change": 0.46
},
"bbbp": {
"source": 0.32,
"target": 0.57,
"change": 0.25
},
"mutagenici... | 4 | train | seen | COc1ccc2nccc(C(O)CN3CCC(NCc4cc5c(Cl)cc(Cl)cc5[nH]4)CC3)c2c1 | 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(Oc1ccc2[nH]c3c(c2c1)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": -18.19, "change": 10.62}, "qed": {"source": 0.26, "target": 0.26, "change": 0.0}, "drd2": {"source": 0.04, "target": 0.53, "change": 0.49}, "bbbp": {"source": 0.... | bbbp+drd2+plogp | Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 | O=C(Oc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5)c1ccccc1 | {
"plogp": {
"source": -28.81,
"target": -18.19,
"change": 10.62
},
"qed": {
"source": 0.26,
"target": 0.26,
"change": 0
},
"drd2": {
"source": 0.04,
"target": 0.53,
"change": 0.49
},
"bbbp": {
"source": 0.57,
"target": 0.77,
"change": 0.2
},
"mutagenici... | 0 | train | seen | O=C(Oc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5)c1ccccc1 | bbbp+drd2+plogp |
mumoinstruct:train:f189d287126e7522 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient... | <SMILES> COc1cccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)c1 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -19.57, "change": 2.03}, "qed": {"source": 0.34, "target": 0.61, "change": 0.27}, "drd2": {"source": 0.06, "target": 0.56, "change": 0.5}, "bbbp": {"source": 0.52, "target": 0.77, "chan... | bbbp+drd2+plogp | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | COc1cccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)c1 | {
"plogp": {
"source": -21.6,
"target": -19.57,
"change": 2.03
},
"qed": {
"source": 0.34,
"target": 0.61,
"change": 0.27
},
"drd2": {
"source": 0.06,
"target": 0.56,
"change": 0.5
},
"bbbp": {
"source": 0.52,
"target": 0.77,
"change": 0.25
},
"mutagenic... | 1 | train | seen | COc1cccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)c1 | bbbp+drd2+plogp |
mumoinstruct:train:8d18e832f543e515 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> c1c[nH]c(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penaliz... | <SMILES> CC(CN1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1 </SMILES> | {"source_smiles": "c1c[nH]c(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)n1", "properties": {"plogp": {"source": 0.36, "target": 1.38, "change": 1.02}, "qed": {"source": 0.51, "target": 0.46, "change": -0.05}, "drd2": {"source": 0.19, "target": 0.56, "change": 0.37}, "bbbp": {"source": 0.66, "target": 0.87, "change": 0.21}... | bbbp+drd2+plogp | c1c[nH]c(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)n1 | CC(CN1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1 | {
"plogp": {
"source": 0.36,
"target": 1.38,
"change": 1.02
},
"qed": {
"source": 0.51,
"target": 0.46,
"change": -0.05
},
"drd2": {
"source": 0.19,
"target": 0.56,
"change": 0.37
},
"bbbp": {
"source": 0.66,
"target": 0.87,
"change": 0.21
},
"mutagenici... | 0 | train | seen | CC(CN1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1 | bbbp+drd2+plogp |
mumoinstruct:train:153abb76de91ba23 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(Cl)ccc1C1c2c(nn(CC(O)CO)c2C(C)C)C(=O)N1c1cc(Cl)ccc1C </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (p... | <SMILES> Cc1cc(Cl)ccc1C1c2c(nn(C3CCN(C)CC3)c2C(C)C)C(=O)N1c1cc(Cl)ccc1C </SMILES> | {"source_smiles": "Cc1cc(Cl)ccc1C1c2c(nn(CC(O)CO)c2C(C)C)C(=O)N1c1cc(Cl)ccc1C", "properties": {"plogp": {"source": 1.24, "target": 2.89, "change": 1.65}, "qed": {"source": 0.51, "target": 0.38, "change": -0.13}, "drd2": {"source": 0.03, "target": 0.51, "change": 0.48}, "bbbp": {"source": 0.66, "target": 0.97, "change":... | bbbp+drd2+plogp | Cc1cc(Cl)ccc1C1c2c(nn(CC(O)CO)c2C(C)C)C(=O)N1c1cc(Cl)ccc1C | Cc1cc(Cl)ccc1C1c2c(nn(C3CCN(C)CC3)c2C(C)C)C(=O)N1c1cc(Cl)ccc1C | {
"plogp": {
"source": 1.24,
"target": 2.89,
"change": 1.65
},
"qed": {
"source": 0.51,
"target": 0.38,
"change": -0.13
},
"drd2": {
"source": 0.03,
"target": 0.51,
"change": 0.48
},
"bbbp": {
"source": 0.66,
"target": 0.97,
"change": 0.31
},
"mutagenici... | 1 | train | seen | Cc1cc(Cl)ccc1C1c2c(nn(C3CCN(C)CC3)c2C(C)C)C(=O)N1c1cc(Cl)ccc1C | bbbp+drd2+plogp |
mumoinstruct:train:a6a42876b5488dc3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)NC3CCN(C)C3)c(F)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(CC4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)NC3CCN(C)C3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": 0.04, "target": 1.06, "change": 1.02}, "qed": {"source": 0.6, "target": 0.56, "change": -0.04}, "drd2": {"source": 0.27, "target": 0.57, "change": 0.3}, "bbbp": {"source": 0.52, "target": 0.86, "change": 0.3... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)NC3CCN(C)C3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": 0.04,
"target": 1.06,
"change": 1.02
},
"qed": {
"source": 0.6,
"target": 0.56,
"change": -0.04
},
"drd2": {
"source": 0.27,
"target": 0.57,
"change": 0.3
},
"bbbp": {
"source": 0.52,
"target": 0.86,
"change": 0.34
},
"mutagenicity... | 2 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:aa192afd48a69a09 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOc1cc2ncc(C(N)=O)c(Nc3cccc(Cl)c3Cl)c2cc1N1CCN(C(=O)CO)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (... | <SMILES> CCOc1cc2ncc(C(N)=O)c(Nc3cccc(Cl)c3Cl)c2cc1N1CCN(CC)CC1 </SMILES> | {"source_smiles": "CCOc1cc2ncc(C(N)=O)c(Nc3cccc(Cl)c3Cl)c2cc1N1CCN(C(=O)CO)CC1", "properties": {"plogp": {"source": 1.33, "target": 2.51, "change": 1.18}, "qed": {"source": 0.44, "target": 0.49, "change": 0.05}, "drd2": {"source": 0.03, "target": 0.84, "change": 0.81}, "bbbp": {"source": 0.3, "target": 0.8, "change": 0... | bbbp+drd2+plogp | CCOc1cc2ncc(C(N)=O)c(Nc3cccc(Cl)c3Cl)c2cc1N1CCN(C(=O)CO)CC1 | CCOc1cc2ncc(C(N)=O)c(Nc3cccc(Cl)c3Cl)c2cc1N1CCN(CC)CC1 | {
"plogp": {
"source": 1.33,
"target": 2.51,
"change": 1.18
},
"qed": {
"source": 0.44,
"target": 0.49,
"change": 0.05
},
"drd2": {
"source": 0.03,
"target": 0.84,
"change": 0.81
},
"bbbp": {
"source": 0.3,
"target": 0.8,
"change": 0.5
},
"mutagenicity":... | 5 | train | seen | CCOc1cc2ncc(C(N)=O)c(Nc3cccc(Cl)c3Cl)c2cc1N1CCN(CC)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:21cbc50997117fc6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc(CN2CCN(CC(=O)NN=Cc3cc(F)ccc3O)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penali... | <SMILES> O=C(CN1CCN(Cc2ccc(F)cc2)CC1)NN=Cc1cc(F)ccc1O </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc(CN2CCN(CC(=O)NN=Cc3cc(F)ccc3O)CC2)cc1", "properties": {"plogp": {"source": -0.34, "target": 0.89, "change": 1.23}, "qed": {"source": 0.42, "target": 0.59, "change": 0.17}, "drd2": {"source": 0.07, "target": 0.28, "change": 0.21}, "bbbp": {"source": 0.58, "target": 0.86, "change": 0.28... | bbbp+drd2+plogp | NS(=O)(=O)c1ccc(CN2CCN(CC(=O)NN=Cc3cc(F)ccc3O)CC2)cc1 | O=C(CN1CCN(Cc2ccc(F)cc2)CC1)NN=Cc1cc(F)ccc1O | {
"plogp": {
"source": -0.34,
"target": 0.89,
"change": 1.23
},
"qed": {
"source": 0.42,
"target": 0.59,
"change": 0.17
},
"drd2": {
"source": 0.07,
"target": 0.28,
"change": 0.21
},
"bbbp": {
"source": 0.58,
"target": 0.86,
"change": 0.28
},
"mutagenici... | 1 | train | seen | O=C(CN1CCN(Cc2ccc(F)cc2)CC1)NN=Cc1cc(F)ccc1O | bbbp+drd2+plogp |
mumoinstruct:train:8d8b5d5c40a0ff0c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(N2CCNC(=O)CC2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your... | <SMILES> CCc1ncnc(N2CCN(C3CC3)CC2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(N2CCNC(=O)CC2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -4.33, "target": -0.01, "change": 4.32}, "qed": {"source": 0.79, "target": 0.85, "change": 0.06}, "drd2": {"source": 0.01, "target": 0.65, "change": 0.64}, "bbbp": {"source": 0.71, "target": 0.91, "change": 0.2}, "mutagenici... | bbbp+drd2+plogp | CCc1ncnc(N2CCNC(=O)CC2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(N2CCN(C3CC3)CC2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -4.33,
"target": -0.01,
"change": 4.32
},
"qed": {
"source": 0.79,
"target": 0.85,
"change": 0.06
},
"drd2": {
"source": 0.01,
"target": 0.65,
"change": 0.64
},
"bbbp": {
"source": 0.71,
"target": 0.91,
"change": 0.2
},
"mutagenici... | 0 | train | seen | CCc1ncnc(N2CCN(C3CC3)CC2)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> CN(C)CCCN=C1CC(c2ccc(Cl)cc2Cl)Cc2nc3cc(Cl)ccc3c(O)c21 </SMILES> | {"source_smiles": "OCCNCCN=C1CC(c2ccc(Cl)cc2Cl)Cc2nc3ccc(Cl)cc3c(O)c21", "properties": {"plogp": {"source": 1.46, "target": 2.51, "change": 1.05}, "qed": {"source": 0.44, "target": 0.44, "change": 0.0}, "drd2": {"source": 0.3, "target": 0.76, "change": 0.46}, "bbbp": {"source": 0.58, "target": 0.91, "change": 0.33}, "m... | bbbp+drd2+plogp | OCCNCCN=C1CC(c2ccc(Cl)cc2Cl)Cc2nc3ccc(Cl)cc3c(O)c21 | CN(C)CCCN=C1CC(c2ccc(Cl)cc2Cl)Cc2nc3cc(Cl)ccc3c(O)c21 | {
"plogp": {
"source": 1.46,
"target": 2.51,
"change": 1.05
},
"qed": {
"source": 0.44,
"target": 0.44,
"change": 0
},
"drd2": {
"source": 0.3,
"target": 0.76,
"change": 0.46
},
"bbbp": {
"source": 0.58,
"target": 0.91,
"change": 0.33
},
"mutagenicity": ... | 2 | train | seen | CN(C)CCCN=C1CC(c2ccc(Cl)cc2Cl)Cc2nc3cc(Cl)ccc3c(O)c21 | bbbp+drd2+plogp |
mumoinstruct:train:5f1ff43905bb0941 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC1CCN(c2ccc(Nc3c(C(=O)C4CC4)cnc4ccc(-c5cc(F)c(O)c(Cl)c5)cc34)cn2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coef... | <SMILES> CN1CCN(CCc2cccc(Nc3c(C(=O)C4CC4)cnc4ccc(-c5cc(F)c(O)c(Cl)c5)cc34)c2)CC1 </SMILES> | {"source_smiles": "NC1CCN(c2ccc(Nc3c(C(=O)C4CC4)cnc4ccc(-c5cc(F)c(O)c(Cl)c5)cc34)cn2)C1", "properties": {"plogp": {"source": 2.14, "target": 3.38, "change": 1.24}, "qed": {"source": 0.28, "target": 0.24, "change": -0.04}, "drd2": {"source": 0.03, "target": 0.45, "change": 0.42}, "bbbp": {"source": 0.38, "target": 0.78,... | bbbp+drd2+plogp | NC1CCN(c2ccc(Nc3c(C(=O)C4CC4)cnc4ccc(-c5cc(F)c(O)c(Cl)c5)cc34)cn2)C1 | CN1CCN(CCc2cccc(Nc3c(C(=O)C4CC4)cnc4ccc(-c5cc(F)c(O)c(Cl)c5)cc34)c2)CC1 | {
"plogp": {
"source": 2.14,
"target": 3.38,
"change": 1.24
},
"qed": {
"source": 0.28,
"target": 0.24,
"change": -0.04
},
"drd2": {
"source": 0.03,
"target": 0.45,
"change": 0.42
},
"bbbp": {
"source": 0.38,
"target": 0.78,
"change": 0.4
},
"mutagenicit... | 0 | train | seen | CN1CCN(CCc2cccc(Nc3c(C(=O)C4CC4)cnc4ccc(-c5cc(F)c(O)c(Cl)c5)cc34)c2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:3e7e4fe6221b81ab | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=CN1CCN(c2nc(N3CCOCC3)nc(N3CCN(CCNc4ccnc5cc(Cl)ccc45)CC3)n2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffici... | <SMILES> Clc1ccc2c(NCCN3CCN(c4ccccc4)CC3)ccnc2c1 </SMILES> | {"source_smiles": "O=CN1CCN(c2nc(N3CCOCC3)nc(N3CCN(CCNc4ccnc5cc(Cl)ccc45)CC3)n2)CC1", "properties": {"plogp": {"source": -0.38, "target": 2.59, "change": 2.97}, "qed": {"source": 0.4, "target": 0.74, "change": 0.34}, "drd2": {"source": 0.08, "target": 0.94, "change": 0.86}, "bbbp": {"source": 0.67, "target": 0.99, "cha... | bbbp+drd2+plogp | O=CN1CCN(c2nc(N3CCOCC3)nc(N3CCN(CCNc4ccnc5cc(Cl)ccc45)CC3)n2)CC1 | Clc1ccc2c(NCCN3CCN(c4ccccc4)CC3)ccnc2c1 | {
"plogp": {
"source": -0.38,
"target": 2.59,
"change": 2.97
},
"qed": {
"source": 0.4,
"target": 0.74,
"change": 0.34
},
"drd2": {
"source": 0.08,
"target": 0.94,
"change": 0.86
},
"bbbp": {
"source": 0.67,
"target": 0.99,
"change": 0.32
},
"mutagenicit... | 5 | train | seen | Clc1ccc2c(NCCN3CCN(c4ccccc4)CC3)ccnc2c1 | bbbp+drd2+plogp |
mumoinstruct:train:e572416fdf10126a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalize... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4cc(-c5ccc(C)cc5)no4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -1.39, "target": 0.96, "change": 2.35}, "qed": {"source": 0.72, "target": 0.52, "change": -0.2}, "drd2": {"source": 0.0, "target": 0.25, "change": 0.25}, "bbbp": {"source": 0.29, "target": 0.54, "change": 0.25}, ... | bbbp+drd2+plogp | CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4cc(-c5ccc(C)cc5)no4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.39,
"target": 0.96,
"change": 2.35
},
"qed": {
"source": 0.72,
"target": 0.52,
"change": -0.2
},
"drd2": {
"source": 0,
"target": 0.25,
"change": 0.25
},
"bbbp": {
"source": 0.29,
"target": 0.54,
"change": 0.25
},
"mutagenicity"... | 5 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4cc(-c5ccc(C)cc5)no4)CC3)c(F)c2)C(=O)O1 | bbbp+drd2+plogp |
mumoinstruct:train:f189d287126e7522 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient... | <SMILES> Nc1ccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)cc1 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -19.93, "change": 1.67}, "qed": {"source": 0.34, "target": 0.52, "change": 0.18}, "drd2": {"source": 0.06, "target": 0.77, "change": 0.71}, "bbbp": {"source": 0.52, "target": 0.85, "cha... | bbbp+drd2+plogp | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | Nc1ccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)cc1 | {
"plogp": {
"source": -21.6,
"target": -19.93,
"change": 1.67
},
"qed": {
"source": 0.34,
"target": 0.52,
"change": 0.18
},
"drd2": {
"source": 0.06,
"target": 0.77,
"change": 0.71
},
"bbbp": {
"source": 0.52,
"target": 0.85,
"change": 0.33
},
"mutageni... | 1 | train | seen | Nc1ccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:857d11be5d29cf34 | 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(N4CCN(S(=O)(=O)c5ccc(F)cc5)CC4)c(c32)S1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coe... | <SMILES> CC1Cn2cc(C(=O)O)c(=O)c3cc(F)c(N4CCN(Cc5ccccc5C(F)(F)F)CC4)c(c32)S1 </SMILES> | {"source_smiles": "CC1Cn2cc(C(=O)O)c(=O)c3cc(F)c(N4CCN(S(=O)(=O)c5ccc(F)cc5)CC4)c(c32)S1", "properties": {"plogp": {"source": 0.19, "target": 1.27, "change": 1.08}, "qed": {"source": 0.56, "target": 0.5, "change": -0.06}, "drd2": {"source": 0.01, "target": 0.34, "change": 0.33}, "bbbp": {"source": 0.12, "target": 0.48,... | bbbp+drd2+plogp | CC1Cn2cc(C(=O)O)c(=O)c3cc(F)c(N4CCN(S(=O)(=O)c5ccc(F)cc5)CC4)c(c32)S1 | CC1Cn2cc(C(=O)O)c(=O)c3cc(F)c(N4CCN(Cc5ccccc5C(F)(F)F)CC4)c(c32)S1 | {
"plogp": {
"source": 0.19,
"target": 1.27,
"change": 1.08
},
"qed": {
"source": 0.56,
"target": 0.5,
"change": -0.06
},
"drd2": {
"source": 0.01,
"target": 0.34,
"change": 0.33
},
"bbbp": {
"source": 0.12,
"target": 0.48,
"change": 0.36
},
"mutagenicit... | 5 | train | seen | CC1Cn2cc(C(=O)O)c(=O)c3cc(F)c(N4CCN(Cc5ccccc5C(F)(F)F)CC4)c(c32)S1 | bbbp+drd2+plogp |
mumoinstruct:train:b5e2cdfd85facabf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient... | <SMILES> O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccc(Cl)c(Cl)c1 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -18.74, "change": 2.86}, "qed": {"source": 0.34, "target": 0.57, "change": 0.23}, "drd2": {"source": 0.06, "target": 0.95, "change": 0.89}, "bbbp": {"source": 0.52, "target": 0.78, "cha... | bbbp+drd2+plogp | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccc(Cl)c(Cl)c1 | {
"plogp": {
"source": -21.6,
"target": -18.74,
"change": 2.86
},
"qed": {
"source": 0.34,
"target": 0.57,
"change": 0.23
},
"drd2": {
"source": 0.06,
"target": 0.95,
"change": 0.89
},
"bbbp": {
"source": 0.52,
"target": 0.78,
"change": 0.26
},
"mutageni... | 0 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccc(Cl)c(Cl)c1 | bbbp+drd2+plogp |
mumoinstruct:train:35e8dd65a53dcb65 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Nc1ccccc1C(=O)[O-])c1ccc(CN2CCOCC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Y... | <SMILES> O=C(Nc1ccccc1-c1ccccc1)c1ccc(CN2CCOCC2)cc1 </SMILES> | {"source_smiles": "O=C(Nc1ccccc1C(=O)[O-])c1ccc(CN2CCOCC2)cc1", "properties": {"plogp": {"source": 0.36, "target": 3.12, "change": 2.76}, "qed": {"source": 0.88, "target": 0.72, "change": -0.16}, "drd2": {"source": 0.0, "target": 0.23, "change": 0.23}, "bbbp": {"source": 0.63, "target": 0.96, "change": 0.33}, "mutageni... | bbbp+drd2+plogp | O=C(Nc1ccccc1C(=O)[O-])c1ccc(CN2CCOCC2)cc1 | O=C(Nc1ccccc1-c1ccccc1)c1ccc(CN2CCOCC2)cc1 | {
"plogp": {
"source": 0.36,
"target": 3.12,
"change": 2.76
},
"qed": {
"source": 0.88,
"target": 0.72,
"change": -0.16
},
"drd2": {
"source": 0,
"target": 0.23,
"change": 0.23
},
"bbbp": {
"source": 0.63,
"target": 0.96,
"change": 0.33
},
"mutagenicity"... | 0 | train | seen | O=C(Nc1ccccc1-c1ccccc1)c1ccc(CN2CCOCC2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:e7165b75a2a63d39 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(OC6OC(C(=O)O)C(O)C(O)C6O)c4OC2C(O)C=CC3C1C5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (... | <SMILES> CN1CCC23c4c5ccc(-c6ccccc6)c4OC2C(O)C=CC3C1C5 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(OC6OC(C(=O)O)C(O)C(O)C6O)c4OC2C(O)C=CC3C1C5", "properties": {"plogp": {"source": -30.29, "target": -26.19, "change": 4.1}, "qed": {"source": 0.35, "target": 0.81, "change": 0.46}, "drd2": {"source": 0.02, "target": 0.33, "change": 0.31}, "bbbp": {"source": 0.51, "target": 0.98, "chang... | bbbp+drd2+plogp | CN1CCC23c4c5ccc(OC6OC(C(=O)O)C(O)C(O)C6O)c4OC2C(O)C=CC3C1C5 | CN1CCC23c4c5ccc(-c6ccccc6)c4OC2C(O)C=CC3C1C5 | {
"plogp": {
"source": -30.29,
"target": -26.19,
"change": 4.1
},
"qed": {
"source": 0.35,
"target": 0.81,
"change": 0.46
},
"drd2": {
"source": 0.02,
"target": 0.33,
"change": 0.31
},
"bbbp": {
"source": 0.51,
"target": 0.98,
"change": 0.47
},
"mutageni... | 1 | train | seen | CN1CCC23c4c5ccc(-c6ccccc6)c4OC2C(O)C=CC3C1C5 | bbbp+drd2+plogp |
mumoinstruct:train:b734a53c4138fcb2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#CNC(N)=NCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coe... | <SMILES> CN(C)CCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES> | {"source_smiles": "N#CNC(N)=NCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5", "properties": {"plogp": {"source": -20.34, "target": -19.1, "change": 1.24}, "qed": {"source": 0.16, "target": 0.51, "change": 0.35}, "drd2": {"source": 0.43, "target": 0.79, "change": 0.36}, "bbbp": {"source": 0.58, "target": 0.... | bbbp+drd2+plogp | N#CNC(N)=NCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | CN(C)CCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -20.34,
"target": -19.1,
"change": 1.24
},
"qed": {
"source": 0.16,
"target": 0.51,
"change": 0.35
},
"drd2": {
"source": 0.43,
"target": 0.79,
"change": 0.36
},
"bbbp": {
"source": 0.58,
"target": 0.94,
"change": 0.36
},
"mutageni... | 1 | train | seen | CN(C)CCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | bbbp+drd2+plogp |
mumoinstruct:train:f824d465c1393ea6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OC(CN1CCNCC1)(Cn1cncn1)c1ccc(F)cc1F </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your res... | <SMILES> OC(CN1CCN(Cc2ccc(Br)cc2F)CC1)(Cn1cncn1)c1ccc(F)cc1F </SMILES> | {"source_smiles": "OC(CN1CCNCC1)(Cn1cncn1)c1ccc(F)cc1F", "properties": {"plogp": {"source": -1.42, "target": 0.58, "change": 2.0}, "qed": {"source": 0.83, "target": 0.53, "change": -0.3}, "drd2": {"source": 0.04, "target": 0.26, "change": 0.22}, "bbbp": {"source": 0.67, "target": 0.9, "change": 0.23}, "mutagenicity": {... | bbbp+drd2+plogp | OC(CN1CCNCC1)(Cn1cncn1)c1ccc(F)cc1F | OC(CN1CCN(Cc2ccc(Br)cc2F)CC1)(Cn1cncn1)c1ccc(F)cc1F | {
"plogp": {
"source": -1.42,
"target": 0.58,
"change": 2
},
"qed": {
"source": 0.83,
"target": 0.53,
"change": -0.3
},
"drd2": {
"source": 0.04,
"target": 0.26,
"change": 0.22
},
"bbbp": {
"source": 0.67,
"target": 0.9,
"change": 0.23
},
"mutagenicity":... | 1 | train | seen | OC(CN1CCN(Cc2ccc(Br)cc2F)CC1)(Cn1cncn1)c1ccc(F)cc1F | bbbp+drd2+plogp |
mumoinstruct:train:0857e5d438a23fe8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1cnc2cc(-c3ccc(N4CCN(C(=O)CO)CC4)cc3)nc(N3CCC(CO)C3)c2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient ... | <SMILES> Cn1cnc2cc(-c3ccc(N4CCN(C5CC5)CC4)cc3)nc(N3CCC(CO)C3)c2c1=O </SMILES> | {"source_smiles": "Cn1cnc2cc(-c3ccc(N4CCN(C(=O)CO)CC4)cc3)nc(N3CCC(CO)C3)c2c1=O", "properties": {"plogp": {"source": -1.36, "target": -0.17, "change": 1.19}, "qed": {"source": 0.54, "target": 0.62, "change": 0.08}, "drd2": {"source": 0.01, "target": 0.52, "change": 0.51}, "bbbp": {"source": 0.22, "target": 0.7, "change... | bbbp+drd2+plogp | Cn1cnc2cc(-c3ccc(N4CCN(C(=O)CO)CC4)cc3)nc(N3CCC(CO)C3)c2c1=O | Cn1cnc2cc(-c3ccc(N4CCN(C5CC5)CC4)cc3)nc(N3CCC(CO)C3)c2c1=O | {
"plogp": {
"source": -1.36,
"target": -0.17,
"change": 1.19
},
"qed": {
"source": 0.54,
"target": 0.62,
"change": 0.08
},
"drd2": {
"source": 0.01,
"target": 0.52,
"change": 0.51
},
"bbbp": {
"source": 0.22,
"target": 0.7,
"change": 0.48
},
"mutagenici... | 1 | train | seen | Cn1cnc2cc(-c3ccc(N4CCN(C5CC5)CC4)cc3)nc(N3CCC(CO)C3)c2c1=O | bbbp+drd2+plogp |
mumoinstruct:train:8e81744b63088e26 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccn[nH]5)C4)CC3C(=O)O)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (p... | <SMILES> COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5cccc(Cl)c5F)C4)CC3C(=O)O)c2c1 </SMILES> | {"source_smiles": "COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccn[nH]5)C4)CC3C(=O)O)c2c1", "properties": {"plogp": {"source": 0.09, "target": 1.71, "change": 1.62}, "qed": {"source": 0.47, "target": 0.38, "change": -0.09}, "drd2": {"source": 0.29, "target": 0.71, "change": 0.42}, "bbbp": {"source": 0.62, "target": 0.86, "change":... | bbbp+drd2+plogp | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccn[nH]5)C4)CC3C(=O)O)c2c1 | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5cccc(Cl)c5F)C4)CC3C(=O)O)c2c1 | {
"plogp": {
"source": 0.09,
"target": 1.71,
"change": 1.62
},
"qed": {
"source": 0.47,
"target": 0.38,
"change": -0.09
},
"drd2": {
"source": 0.29,
"target": 0.71,
"change": 0.42
},
"bbbp": {
"source": 0.62,
"target": 0.86,
"change": 0.24
},
"mutagenici... | 5 | train | seen | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5cccc(Cl)c5F)C4)CC3C(=O)O)c2c1 | bbbp+drd2+plogp |
mumoinstruct:train:84735aa23b5426d2 | 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> C[N+](C)(C)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": -19.37, "change": 9.44}, "qed": {"source": 0.26, "target": 0.51, "change": 0.25}, "drd2": {"source": 0.04, "target": 0.8, "change": 0.76}, "bbbp": {"source": 0.5... | bbbp+drd2+plogp | Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 | C[N+](C)(C)c1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -28.81,
"target": -19.37,
"change": 9.44
},
"qed": {
"source": 0.26,
"target": 0.51,
"change": 0.25
},
"drd2": {
"source": 0.04,
"target": 0.8,
"change": 0.76
},
"bbbp": {
"source": 0.57,
"target": 0.84,
"change": 0.27
},
"mutageni... | 5 | train | seen | C[N+](C)(C)c1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | bbbp+drd2+plogp |
mumoinstruct:train:399315e7ac0f2e69 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCN(CCO)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penaliz... | <SMILES> COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1C1CCN(C(C)C)CC1 </SMILES> | {"source_smiles": "COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCN(CCO)CC1", "properties": {"plogp": {"source": 0.36, "target": 2.03, "change": 1.67}, "qed": {"source": 0.5, "target": 0.57, "change": 0.07}, "drd2": {"source": 0.17, "target": 0.44, "change": 0.27}, "bbbp": {"source": 0.41, "target": 0.86, "change": 0.45}, ... | bbbp+drd2+plogp | COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCN(CCO)CC1 | COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1C1CCN(C(C)C)CC1 | {
"plogp": {
"source": 0.36,
"target": 2.03,
"change": 1.67
},
"qed": {
"source": 0.5,
"target": 0.57,
"change": 0.07
},
"drd2": {
"source": 0.17,
"target": 0.44,
"change": 0.27
},
"bbbp": {
"source": 0.41,
"target": 0.86,
"change": 0.45
},
"mutagenicity... | 4 | train | seen | COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1C1CCN(C(C)C)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:cc7f93f5fb979f9f | 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(N4CCN(C)CC4)CC3)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": 0.63, "change": 1.51}, "qed": {"source": 0.58, "target": 0.49, "change": -0.09}, "drd2": {"source": 0.01, "target": 0.3, "change": 0.29}, "bbbp": {"source": 0.25, "target": 0.56, "change": 0... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)c(OC)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.88,
"target": 0.63,
"change": 1.51
},
"qed": {
"source": 0.58,
"target": 0.49,
"change": -0.09
},
"drd2": {
"source": 0.01,
"target": 0.3,
"change": 0.29
},
"bbbp": {
"source": 0.25,
"target": 0.56,
"change": 0.31
},
"mutagenici... | 4 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:4f5ab255eece79e3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CC(C)NC(C)C3)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)N3CC(C)NC(C)C3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.22, "target": 0.9, "change": 1.12}, "qed": {"source": 0.59, "target": 0.59, "change": 0.0}, "drd2": {"source": 0.04, "target": 0.46, "change": 0.42}, "bbbp": {"source": 0.39, "target": 0.83, "change": ... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC(C)NC(C)C3)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": 0.59,
"target": 0.59,
"change": 0
},
"drd2": {
"source": 0.04,
"target": 0.46,
"change": 0.42
},
"bbbp": {
"source": 0.39,
"target": 0.83,
"change": 0.44
},
"mutagenicity":... | 0 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:898570f1e0d87618 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2cn(C)cc2[N+](=O)[O-])CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficie... | <SMILES> CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccccc2)CC1 </SMILES> | {"source_smiles": "CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2cn(C)cc2[N+](=O)[O-])CC1", "properties": {"plogp": {"source": -0.06, "target": 1.2, "change": 1.26}, "qed": {"source": 0.5, "target": 0.76, "change": 0.26}, "drd2": {"source": 0.03, "target": 0.43, "change": 0.4}, "bbbp": {"source": 0.18, "target": 0.39, "change... | bbbp+drd2+plogp | CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2cn(C)cc2[N+](=O)[O-])CC1 | CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccccc2)CC1 | {
"plogp": {
"source": -0.06,
"target": 1.2,
"change": 1.26
},
"qed": {
"source": 0.5,
"target": 0.76,
"change": 0.26
},
"drd2": {
"source": 0.03,
"target": 0.43,
"change": 0.4
},
"bbbp": {
"source": 0.18,
"target": 0.39,
"change": 0.21
},
"mutagenicity"... | 2 | train | seen | CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccccc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:5e8f2072df25ae71 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OC1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized ... | <SMILES> CN(C)C1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1 </SMILES> | {"source_smiles": "OC1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)C1", "properties": {"plogp": {"source": 1.67, "target": 3.11, "change": 1.44}, "qed": {"source": 0.54, "target": 0.47, "change": -0.07}, "drd2": {"source": 0.04, "target": 0.33, "change": 0.29}, "bbbp": {"source": 0.64, "target": 0.87, "change": 0.23}, "... | bbbp+drd2+plogp | OC1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)C1 | CN(C)C1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1 | {
"plogp": {
"source": 1.67,
"target": 3.11,
"change": 1.44
},
"qed": {
"source": 0.54,
"target": 0.47,
"change": -0.07
},
"drd2": {
"source": 0.04,
"target": 0.33,
"change": 0.29
},
"bbbp": {
"source": 0.64,
"target": 0.87,
"change": 0.23
},
"mutagenici... | 5 | train | seen | CN(C)C1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:603256e4d3754fd9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1nc2cc(-n3ncc(C(=O)c4cc5ccc(NS(C)(=O)=O)cc5[nH]4)c3N)ccc2[nH]1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffici... | <SMILES> Cc1nc2cc(-n3ncc(C(=O)c4cc5ccc(CN6CCC(F)(F)CC6)cc5[nH]4)c3N)ccc2[nH]1 </SMILES> | {"source_smiles": "Cc1nc2cc(-n3ncc(C(=O)c4cc5ccc(NS(C)(=O)=O)cc5[nH]4)c3N)ccc2[nH]1", "properties": {"plogp": {"source": 0.64, "target": 1.68, "change": 1.04}, "qed": {"source": 0.3, "target": 0.31, "change": 0.01}, "drd2": {"source": 0.0, "target": 0.22, "change": 0.22}, "bbbp": {"source": 0.36, "target": 0.73, "chang... | bbbp+drd2+plogp | Cc1nc2cc(-n3ncc(C(=O)c4cc5ccc(NS(C)(=O)=O)cc5[nH]4)c3N)ccc2[nH]1 | Cc1nc2cc(-n3ncc(C(=O)c4cc5ccc(CN6CCC(F)(F)CC6)cc5[nH]4)c3N)ccc2[nH]1 | {
"plogp": {
"source": 0.64,
"target": 1.68,
"change": 1.04
},
"qed": {
"source": 0.3,
"target": 0.31,
"change": 0.01
},
"drd2": {
"source": 0,
"target": 0.22,
"change": 0.22
},
"bbbp": {
"source": 0.36,
"target": 0.73,
"change": 0.37
},
"mutagenicity": ... | 0 | train | seen | Cc1nc2cc(-n3ncc(C(=O)c4cc5ccc(CN6CCC(F)(F)CC6)cc5[nH]4)c3N)ccc2[nH]1 | bbbp+drd2+plogp |
mumoinstruct:train:920aacc5a85d147c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2nccc(C(O)CN3CCC(NCc4cc5cccc(O)c5c(=O)[nH]4)CC3)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (... | <SMILES> COc1ccc2nccc(C(O)CN3CCC(NCc4cc5ccc(Cl)cc5[nH]4)CC3)c2c1 </SMILES> | {"source_smiles": "COc1ccc2nccc(C(O)CN3CCC(NCc4cc5cccc(O)c5c(=O)[nH]4)CC3)c2c1", "properties": {"plogp": {"source": 0.45, "target": 1.75, "change": 1.3}, "qed": {"source": 0.33, "target": 0.37, "change": 0.04}, "drd2": {"source": 0.48, "target": 0.93, "change": 0.45}, "bbbp": {"source": 0.32, "target": 0.63, "change": ... | bbbp+drd2+plogp | COc1ccc2nccc(C(O)CN3CCC(NCc4cc5cccc(O)c5c(=O)[nH]4)CC3)c2c1 | COc1ccc2nccc(C(O)CN3CCC(NCc4cc5ccc(Cl)cc5[nH]4)CC3)c2c1 | {
"plogp": {
"source": 0.45,
"target": 1.75,
"change": 1.3
},
"qed": {
"source": 0.33,
"target": 0.37,
"change": 0.04
},
"drd2": {
"source": 0.48,
"target": 0.93,
"change": 0.45
},
"bbbp": {
"source": 0.32,
"target": 0.63,
"change": 0.31
},
"mutagenicity... | 1 | train | seen | COc1ccc2nccc(C(O)CN3CCC(NCc4cc5ccc(Cl)cc5[nH]4)CC3)c2c1 | bbbp+drd2+plogp |
mumoinstruct:train:fed14ab9179b6f71 | 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)N3CCN(CC4CC4)CC3)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": 1.06, "change": 1.66}, "qed": {"source": 0.59, "target": 0.56, "change": -0.03}, "drd2": {"source": 0.05, "target": 0.57, "change": 0.52}, "bbbp": {"source": 0.53, "target": 0.86, "change": ... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC4CNCC4C3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.6,
"target": 1.06,
"change": 1.66
},
"qed": {
"source": 0.59,
"target": 0.56,
"change": -0.03
},
"drd2": {
"source": 0.05,
"target": 0.57,
"change": 0.52
},
"bbbp": {
"source": 0.53,
"target": 0.86,
"change": 0.33
},
"mutagenici... | 0 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:5df8b74f073898ed | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CO)N1CCN(c2ccc(N3CC(Cn4ccnn4)OC3=O)cc2F)CCN1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized l... | <SMILES> O=C1OC(Cn2ccnn2)CN1c1ccc(N2CCN(Cc3ccc(Cl)o3)CC2)c(F)c1 </SMILES> | {"source_smiles": "O=C(CO)N1CCN(c2ccc(N3CC(Cn4ccnn4)OC3=O)cc2F)CCN1", "properties": {"plogp": {"source": -5.95, "target": 0.3, "change": 6.25}, "qed": {"source": 0.67, "target": 0.56, "change": -0.11}, "drd2": {"source": 0.0, "target": 0.3, "change": 0.3}, "bbbp": {"source": 0.17, "target": 0.69, "change": 0.52}, "muta... | bbbp+drd2+plogp | O=C(CO)N1CCN(c2ccc(N3CC(Cn4ccnn4)OC3=O)cc2F)CCN1 | O=C1OC(Cn2ccnn2)CN1c1ccc(N2CCN(Cc3ccc(Cl)o3)CC2)c(F)c1 | {
"plogp": {
"source": -5.95,
"target": 0.3,
"change": 6.25
},
"qed": {
"source": 0.67,
"target": 0.56,
"change": -0.11
},
"drd2": {
"source": 0,
"target": 0.3,
"change": 0.3
},
"bbbp": {
"source": 0.17,
"target": 0.69,
"change": 0.52
},
"mutagenicity": ... | 0 | train | seen | O=C1OC(Cn2ccnn2)CN1c1ccc(N2CCN(Cc3ccc(Cl)o3)CC2)c(F)c1 | bbbp+drd2+plogp |
mumoinstruct:train:c64f5f1d9a4e5824 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cc(C(=O)NCCO)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized lo... | <SMILES> CCn1cc(C(=O)NCC(C)C)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)NCCO)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21", "properties": {"plogp": {"source": -0.34, "target": 0.84, "change": 1.18}, "qed": {"source": 0.8, "target": 0.85, "change": 0.05}, "drd2": {"source": 0.13, "target": 0.33, "change": 0.2}, "bbbp": {"source": 0.59, "target": 0.92, "change": 0.33}, "muta... | bbbp+drd2+plogp | CCn1cc(C(=O)NCCO)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 | CCn1cc(C(=O)NCC(C)C)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 | {
"plogp": {
"source": -0.34,
"target": 0.84,
"change": 1.18
},
"qed": {
"source": 0.8,
"target": 0.85,
"change": 0.05
},
"drd2": {
"source": 0.13,
"target": 0.33,
"change": 0.2
},
"bbbp": {
"source": 0.59,
"target": 0.92,
"change": 0.33
},
"mutagenicity... | 1 | train | seen | CCn1cc(C(=O)NCC(C)C)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 | 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> Oc1ccc2c3c1OC1c4ncccc4CC4(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": -26.85, "change": 2.33}, "qed": {"source": 0.16, "target": 0.84, "change": 0.68}, "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 | Oc1ccc2c3c1OC1c4ncccc4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -29.18,
"target": -26.85,
"change": 2.33
},
"qed": {
"source": 0.16,
"target": 0.84,
"change": 0.68
},
"drd2": {
"source": 0.03,
"target": 0.99,
"change": 0.96
},
"bbbp": {
"source": 0.3,
"target": 0.97,
"change": 0.67
},
"mutageni... | 5 | train | seen | Oc1ccc2c3c1OC1c4ncccc4CC4(O)C(C2)N(CC2CC2)CCC314 | bbbp+drd2+plogp |
mumoinstruct:train:291c427cb67e2b1b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OCCN1CCN(C(=S)c2ccc(Cl)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your response... | <SMILES> S=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2)CC1 </SMILES> | {"source_smiles": "OCCN1CCN(C(=S)c2ccc(Cl)cc2)CC1", "properties": {"plogp": {"source": 0.85, "target": 2.65, "change": 1.8}, "qed": {"source": 0.85, "target": 0.79, "change": -0.06}, "drd2": {"source": 0.01, "target": 0.34, "change": 0.33}, "bbbp": {"source": 0.73, "target": 0.96, "change": 0.23}, "mutagenicity": {"sou... | bbbp+drd2+plogp | OCCN1CCN(C(=S)c2ccc(Cl)cc2)CC1 | S=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2)CC1 | {
"plogp": {
"source": 0.85,
"target": 2.65,
"change": 1.8
},
"qed": {
"source": 0.85,
"target": 0.79,
"change": -0.06
},
"drd2": {
"source": 0.01,
"target": 0.34,
"change": 0.33
},
"bbbp": {
"source": 0.73,
"target": 0.96,
"change": 0.23
},
"mutagenicit... | 1 | train | seen | S=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:c49f5ab05487d777 | 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(c3cccc(F)c3)CC2)c2ccccn2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cc(CN2CCC(n3ccnn3)CC2)c2ccccn2c1=O", "properties": {"plogp": {"source": -0.13, "target": 1.75, "change": 1.88}, "qed": {"source": 0.76, "target": 0.75, "change": -0.01}, "drd2": {"source": 0.02, "target": 0.47, "change": 0.45}, "bbbp": {"source": 0.5, "target": 0.88, "change": 0.38}, "mutagen... | bbbp+drd2+plogp | O=C(O)c1cc(CN2CCC(n3ccnn3)CC2)c2ccccn2c1=O | O=C(O)c1cc(CN2CCC(c3cccc(F)c3)CC2)c2ccccn2c1=O | {
"plogp": {
"source": -0.13,
"target": 1.75,
"change": 1.88
},
"qed": {
"source": 0.76,
"target": 0.75,
"change": -0.01
},
"drd2": {
"source": 0.02,
"target": 0.47,
"change": 0.45
},
"bbbp": {
"source": 0.5,
"target": 0.88,
"change": 0.38
},
"mutagenici... | 5 | train | seen | O=C(O)c1cc(CN2CCC(c3cccc(F)c3)CC2)c2ccccn2c1=O | bbbp+drd2+plogp |
mumoinstruct:train:ad0e51e63cfb029e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)Nc1nc(-c2ccc(N)c(N)c2)cc2ncn(C)c(=O)c12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)... | <SMILES> CC(C)Nc1nc(-c2ccc(C3CCN(C)CC3)c(F)c2)cc2ncn(C)c(=O)c12 </SMILES> | {"source_smiles": "CC(C)Nc1nc(-c2ccc(N)c(N)c2)cc2ncn(C)c(=O)c12", "properties": {"plogp": {"source": 0.3, "target": 1.5, "change": 1.2}, "qed": {"source": 0.64, "target": 0.71, "change": 0.07}, "drd2": {"source": 0.0, "target": 0.49, "change": 0.49}, "bbbp": {"source": 0.44, "target": 0.93, "change": 0.49}, "mutagenici... | bbbp+drd2+plogp | CC(C)Nc1nc(-c2ccc(N)c(N)c2)cc2ncn(C)c(=O)c12 | CC(C)Nc1nc(-c2ccc(C3CCN(C)CC3)c(F)c2)cc2ncn(C)c(=O)c12 | {
"plogp": {
"source": 0.3,
"target": 1.5,
"change": 1.2
},
"qed": {
"source": 0.64,
"target": 0.71,
"change": 0.07
},
"drd2": {
"source": 0,
"target": 0.49,
"change": 0.49
},
"bbbp": {
"source": 0.44,
"target": 0.93,
"change": 0.49
},
"mutagenicity": {
... | 5 | train | seen | CC(C)Nc1nc(-c2ccc(C3CCN(C)CC3)c(F)c2)cc2ncn(C)c(=O)c12 | bbbp+drd2+plogp |
mumoinstruct:train:525e49360fd78d45 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCC4(CC3)CNCCO4)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(C4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCC4(CC3)CNCCO4)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.26, "target": 0.9, "change": 1.16}, "qed": {"source": 0.53, "target": 0.59, "change": 0.06}, "drd2": {"source": 0.08, "target": 0.46, "change": 0.38}, "bbbp": {"source": 0.58, "target": 0.83, "chang... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CCC4(CC3)CNCCO4)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.26,
"target": 0.9,
"change": 1.16
},
"qed": {
"source": 0.53,
"target": 0.59,
"change": 0.06
},
"drd2": {
"source": 0.08,
"target": 0.46,
"change": 0.38
},
"bbbp": {
"source": 0.58,
"target": 0.83,
"change": 0.25
},
"mutagenicit... | 0 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:69cf553c1d0b7bd7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN=C(N)N </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized lo... | <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN(C)C </SMILES> | {"source_smiles": "Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN=C(N)N", "properties": {"plogp": {"source": -1.33, "target": -0.19, "change": 1.14}, "qed": {"source": 0.44, "target": 0.83, "change": 0.39}, "drd2": {"source": 0.03, "target": 0.36, "change": 0.33}, "bbbp": {"source": 0.29, "target": 0.8, "change": 0.51}, "mu... | bbbp+drd2+plogp | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN=C(N)N | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN(C)C | {
"plogp": {
"source": -1.33,
"target": -0.19,
"change": 1.14
},
"qed": {
"source": 0.44,
"target": 0.83,
"change": 0.39
},
"drd2": {
"source": 0.03,
"target": 0.36,
"change": 0.33
},
"bbbp": {
"source": 0.29,
"target": 0.8,
"change": 0.51
},
"mutagenici... | 4 | train | seen | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN(C)C | bbbp+drd2+plogp |
mumoinstruct:train:970af3ff10565d84 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)C(=O)C1CCC(NC(=O)c2ccc3[nH]nc(-c4ccncc4)c3c2)CN1Cc1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficien... | <SMILES> O=C(NC1CCCN(Cc2ccccc2)C1)c1ccc2[nH]nc(-c3ccncc3)c2c1 </SMILES> | {"source_smiles": "CN(C)C(=O)C1CCC(NC(=O)c2ccc3[nH]nc(-c4ccncc4)c3c2)CN1Cc1ccccc1", "properties": {"plogp": {"source": 0.64, "target": 1.71, "change": 1.07}, "qed": {"source": 0.44, "target": 0.52, "change": 0.08}, "drd2": {"source": 0.05, "target": 0.52, "change": 0.47}, "bbbp": {"source": 0.53, "target": 0.85, "chang... | bbbp+drd2+plogp | CN(C)C(=O)C1CCC(NC(=O)c2ccc3[nH]nc(-c4ccncc4)c3c2)CN1Cc1ccccc1 | O=C(NC1CCCN(Cc2ccccc2)C1)c1ccc2[nH]nc(-c3ccncc3)c2c1 | {
"plogp": {
"source": 0.64,
"target": 1.71,
"change": 1.07
},
"qed": {
"source": 0.44,
"target": 0.52,
"change": 0.08
},
"drd2": {
"source": 0.05,
"target": 0.52,
"change": 0.47
},
"bbbp": {
"source": 0.53,
"target": 0.85,
"change": 0.32
},
"mutagenicit... | 5 | train | seen | O=C(NC1CCCN(Cc2ccccc2)C1)c1ccc2[nH]nc(-c3ccncc3)c2c1 | bbbp+drd2+plogp |
mumoinstruct:train:1ccb6fff45932a9d | 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(C(c4ccccc4)c4ccccc4)CC3)ccnc2c1 </SMILES> | {"source_smiles": "O=C(O)CNCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1", "properties": {"plogp": {"source": 0.98, "target": 3.69, "change": 2.71}, "qed": {"source": 0.48, "target": 0.32, "change": -0.16}, "drd2": {"source": 0.22, "target": 0.89, "change": 0.67}, "bbbp": {"source": 0.73, "target": 0.96, "change": 0.23}, "mutage... | bbbp+drd2+plogp | O=C(O)CNCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1 | Clc1ccc2c(NCCCN3CCN(C(c4ccccc4)c4ccccc4)CC3)ccnc2c1 | {
"plogp": {
"source": 0.98,
"target": 3.69,
"change": 2.71
},
"qed": {
"source": 0.48,
"target": 0.32,
"change": -0.16
},
"drd2": {
"source": 0.22,
"target": 0.89,
"change": 0.67
},
"bbbp": {
"source": 0.73,
"target": 0.96,
"change": 0.23
},
"mutagenici... | 5 | train | seen | Clc1ccc2c(NCCCN3CCN(C(c4ccccc4)c4ccccc4)CC3)ccnc2c1 | bbbp+drd2+plogp |
mumoinstruct:train:26c3a658c592d2ae | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)CCN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
You... | <SMILES> O=C(CCN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1)c1cccs1 </SMILES> | {"source_smiles": "O=C(O)CCN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1", "properties": {"plogp": {"source": 1.68, "target": 2.72, "change": 1.04}, "qed": {"source": 0.74, "target": 0.43, "change": -0.31}, "drd2": {"source": 0.01, "target": 0.22, "change": 0.21}, "bbbp": {"source": 0.71, "target": 0.95, "change": 0.24}, "mutagenic... | bbbp+drd2+plogp | O=C(O)CCN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1 | O=C(CCN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1)c1cccs1 | {
"plogp": {
"source": 1.68,
"target": 2.72,
"change": 1.04
},
"qed": {
"source": 0.74,
"target": 0.43,
"change": -0.31
},
"drd2": {
"source": 0.01,
"target": 0.22,
"change": 0.21
},
"bbbp": {
"source": 0.71,
"target": 0.95,
"change": 0.24
},
"mutagenici... | 0 | train | seen | O=C(CCN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1)c1cccs1 | bbbp+drd2+plogp |
mumoinstruct:train:e5f01ac56c26c5cd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1C(=O)C(=O)c2cc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)ccc21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (... | <SMILES> CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)cc2)CC1 </SMILES> | {"source_smiles": "CN1C(=O)C(=O)c2cc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)ccc21", "properties": {"plogp": {"source": -1.1, "target": 0.49, "change": 1.59}, "qed": {"source": 0.63, "target": 0.65, "change": 0.02}, "drd2": {"source": 0.0, "target": 0.58, "change": 0.58}, "bbbp": {"source": 0.34, "target": 0.83, "change": ... | bbbp+drd2+plogp | CN1C(=O)C(=O)c2cc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)ccc21 | CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)cc2)CC1 | {
"plogp": {
"source": -1.1,
"target": 0.49,
"change": 1.59
},
"qed": {
"source": 0.63,
"target": 0.65,
"change": 0.02
},
"drd2": {
"source": 0,
"target": 0.58,
"change": 0.58
},
"bbbp": {
"source": 0.34,
"target": 0.83,
"change": 0.49
},
"mutagenicity":... | 1 | train | seen | CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)cc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:4f8bc84bb4f15b77 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CC(O)C(C(=O)O)C4)n3)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficie... | <SMILES> CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(N(C)C)C4)n3)cc2)CC1 </SMILES> | {"source_smiles": "CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CC(O)C(C(=O)O)C4)n3)cc2)CC1", "properties": {"plogp": {"source": -1.63, "target": -0.27, "change": 1.36}, "qed": {"source": 0.57, "target": 0.61, "change": 0.04}, "drd2": {"source": 0.06, "target": 0.38, "change": 0.32}, "bbbp": {"source": 0.13, "target": 0.76, "ch... | bbbp+drd2+plogp | CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CC(O)C(C(=O)O)C4)n3)cc2)CC1 | CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(N(C)C)C4)n3)cc2)CC1 | {
"plogp": {
"source": -1.63,
"target": -0.27,
"change": 1.36
},
"qed": {
"source": 0.57,
"target": 0.61,
"change": 0.04
},
"drd2": {
"source": 0.06,
"target": 0.38,
"change": 0.32
},
"bbbp": {
"source": 0.13,
"target": 0.76,
"change": 0.63
},
"mutagenic... | 1 | train | seen | CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(N(C)C)C4)n3)cc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:a2386f18b00d54d3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(S(=O)(=O)NC3CC3)ccc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water parti... | <SMILES> O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c2ccccc12 </SMILES> | {"source_smiles": "O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(S(=O)(=O)NC3CC3)ccc12", "properties": {"plogp": {"source": 0.26, "target": 1.62, "change": 1.36}, "qed": {"source": 0.28, "target": 0.49, "change": 0.21}, "drd2": {"source": 0.49, "target": 0.92, "change": 0.43}, "bbbp": {"source": 0.45, "target... | bbbp+drd2+plogp | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(S(=O)(=O)NC3CC3)ccc12 | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c2ccccc12 | {
"plogp": {
"source": 0.26,
"target": 1.62,
"change": 1.36
},
"qed": {
"source": 0.28,
"target": 0.49,
"change": 0.21
},
"drd2": {
"source": 0.49,
"target": 0.92,
"change": 0.43
},
"bbbp": {
"source": 0.45,
"target": 0.74,
"change": 0.29
},
"mutagenicit... | 1 | train | seen | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c2ccccc12 | bbbp+drd2+plogp |
mumoinstruct:train:09d079aa5c14291e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OC1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized ... | <SMILES> CN1CCN(C2CCC(Nc3cc(-c4cccc(NCc5cccc(F)c5)n4)c(Cl)cn3)CC2)CC1 </SMILES> | {"source_smiles": "OC1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)C1", "properties": {"plogp": {"source": 1.67, "target": 2.77, "change": 1.1}, "qed": {"source": 0.54, "target": 0.44, "change": -0.1}, "drd2": {"source": 0.04, "target": 0.7, "change": 0.66}, "bbbp": {"source": 0.64, "target": 0.86, "change": 0.22}, "mut... | bbbp+drd2+plogp | OC1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)C1 | CN1CCN(C2CCC(Nc3cc(-c4cccc(NCc5cccc(F)c5)n4)c(Cl)cn3)CC2)CC1 | {
"plogp": {
"source": 1.67,
"target": 2.77,
"change": 1.1
},
"qed": {
"source": 0.54,
"target": 0.44,
"change": -0.1
},
"drd2": {
"source": 0.04,
"target": 0.7,
"change": 0.66
},
"bbbp": {
"source": 0.64,
"target": 0.86,
"change": 0.22
},
"mutagenicity"... | 2 | train | seen | CN1CCN(C2CCC(Nc3cc(-c4cccc(NCc5cccc(F)c5)n4)c(Cl)cn3)CC2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:b74445665f313cfc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)NC(=O)COc1coc(CN2CCN(C(=O)c3ccco3)CC2)cc1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized l... | <SMILES> CC(C)NC(=O)COc1coc(CN2CCN(c3cccc(Cl)c3)CC2)cc1=O </SMILES> | {"source_smiles": "CC(C)NC(=O)COc1coc(CN2CCN(C(=O)c3ccco3)CC2)cc1=O", "properties": {"plogp": {"source": -0.08, "target": 1.05, "change": 1.13}, "qed": {"source": 0.74, "target": 0.74, "change": 0.0}, "drd2": {"source": 0.0, "target": 0.23, "change": 0.23}, "bbbp": {"source": 0.7, "target": 0.91, "change": 0.21}, "muta... | bbbp+drd2+plogp | CC(C)NC(=O)COc1coc(CN2CCN(C(=O)c3ccco3)CC2)cc1=O | CC(C)NC(=O)COc1coc(CN2CCN(c3cccc(Cl)c3)CC2)cc1=O | {
"plogp": {
"source": -0.08,
"target": 1.05,
"change": 1.13
},
"qed": {
"source": 0.74,
"target": 0.74,
"change": 0
},
"drd2": {
"source": 0,
"target": 0.23,
"change": 0.23
},
"bbbp": {
"source": 0.7,
"target": 0.91,
"change": 0.21
},
"mutagenicity": {
... | 2 | train | seen | CC(C)NC(=O)COc1coc(CN2CCN(c3cccc(Cl)c3)CC2)cc1=O | bbbp+drd2+plogp |
mumoinstruct:train:ac60c8e4bf6da624 | 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(N3CCC(NC)C3)nc21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)... | <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)nc21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(NC)C3)nc21", "properties": {"plogp": {"source": -0.78, "target": 1.14, "change": 1.92}, "qed": {"source": 0.87, "target": 0.7, "change": -0.17}, "drd2": {"source": 0.01, "target": 0.22, "change": 0.21}, "bbbp": {"source": 0.3, "target": 0.63, "change": 0.33}, "mutage... | bbbp+drd2+plogp | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(NC)C3)nc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)nc21 | {
"plogp": {
"source": -0.78,
"target": 1.14,
"change": 1.92
},
"qed": {
"source": 0.87,
"target": 0.7,
"change": -0.17
},
"drd2": {
"source": 0.01,
"target": 0.22,
"change": 0.21
},
"bbbp": {
"source": 0.3,
"target": 0.63,
"change": 0.33
},
"mutagenicit... | 1 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)nc21 | bbbp+drd2+plogp |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.