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:dc2aff710550e02e | 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> CC(C)Cc1[nH]c2c(c1-c1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4", "properties": {"plogp": {"source": -28.81, "target": -18.13, "change": 10.68}, "qed": {"source": 0.26, "target": 0.45, "change": 0.19}, "drd2": {"source": 0.04, "target": 0.62, "change": 0.58}, "bbbp": {"source": 0... | bbbp+drd2+plogp | Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 | CC(C)Cc1[nH]c2c(c1-c1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | {
"plogp": {
"source": -28.81,
"target": -18.13,
"change": 10.68
},
"qed": {
"source": 0.26,
"target": 0.45,
"change": 0.19
},
"drd2": {
"source": 0.04,
"target": 0.62,
"change": 0.58
},
"bbbp": {
"source": 0.57,
"target": 0.94,
"change": 0.37
},
"mutage... | 4 | train | seen | CC(C)Cc1[nH]c2c(c1-c1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | bbbp+drd2+plogp |
mumoinstruct:train:a47dd92d717d9a36 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6[nH]c(=O)c(=O)n(Cc7cccnc7)c6c5)CC4)cccc3[nH]2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-wate... | <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccccc5)CC4)cccc3[nH]2)cc1 </SMILES> | {"source_smiles": "CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6[nH]c(=O)c(=O)n(Cc7cccnc7)c6c5)CC4)cccc3[nH]2)cc1", "properties": {"plogp": {"source": 2.39, "target": 3.58, "change": 1.19}, "qed": {"source": 0.25, "target": 0.45, "change": 0.2}, "drd2": {"source": 0.05, "target": 0.98, "change": 0.93}, "bbbp": {"source": 0.5, "t... | bbbp+drd2+plogp | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6[nH]c(=O)c(=O)n(Cc7cccnc7)c6c5)CC4)cccc3[nH]2)cc1 | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccccc5)CC4)cccc3[nH]2)cc1 | {
"plogp": {
"source": 2.39,
"target": 3.58,
"change": 1.19
},
"qed": {
"source": 0.25,
"target": 0.45,
"change": 0.2
},
"drd2": {
"source": 0.05,
"target": 0.98,
"change": 0.93
},
"bbbp": {
"source": 0.5,
"target": 0.92,
"change": 0.42
},
"mutagenicity"... | 5 | train | seen | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccccc5)CC4)cccc3[nH]2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:d7f8cb11fbf1ab79 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cc(CN2CCC(c3ccncn3)CC2)c2ccccn2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
... | <SMILES> O=C(O)c1cc(CN2CCC(c3cccc(F)c3)CC2)c2ccccn2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cc(CN2CCC(c3ccncn3)CC2)c2ccccn2c1=O", "properties": {"plogp": {"source": 0.51, "target": 1.75, "change": 1.24}, "qed": {"source": 0.76, "target": 0.75, "change": -0.01}, "drd2": {"source": 0.07, "target": 0.47, "change": 0.4}, "bbbp": {"source": 0.65, "target": 0.88, "change": 0.23}, "mutagen... | bbbp+drd2+plogp | O=C(O)c1cc(CN2CCC(c3ccncn3)CC2)c2ccccn2c1=O | O=C(O)c1cc(CN2CCC(c3cccc(F)c3)CC2)c2ccccn2c1=O | {
"plogp": {
"source": 0.51,
"target": 1.75,
"change": 1.24
},
"qed": {
"source": 0.76,
"target": 0.75,
"change": -0.01
},
"drd2": {
"source": 0.07,
"target": 0.47,
"change": 0.4
},
"bbbp": {
"source": 0.65,
"target": 0.88,
"change": 0.23
},
"mutagenicit... | 5 | train | seen | O=C(O)c1cc(CN2CCC(c3cccc(F)c3)CC2)c2ccccn2c1=O | bbbp+drd2+plogp |
mumoinstruct:train:00743930b145ae75 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2nccc(C(O)CN3CCC(NC(=O)C=Cc4ccc5[nH]c(=O)ccc5c4)CC3)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficie... | <SMILES> COc1ccc2nccc(C(O)CN3CCC(NC(=O)C=Cc4ccc(F)c5ccccc45)CC3)c2c1 </SMILES> | {"source_smiles": "COc1ccc2nccc(C(O)CN3CCC(NC(=O)C=Cc4ccc5[nH]c(=O)ccc5c4)CC3)c2c1", "properties": {"plogp": {"source": 0.76, "target": 1.87, "change": 1.11}, "qed": {"source": 0.34, "target": 0.36, "change": 0.02}, "drd2": {"source": 0.24, "target": 0.53, "change": 0.29}, "bbbp": {"source": 0.21, "target": 0.62, "chan... | bbbp+drd2+plogp | COc1ccc2nccc(C(O)CN3CCC(NC(=O)C=Cc4ccc5[nH]c(=O)ccc5c4)CC3)c2c1 | COc1ccc2nccc(C(O)CN3CCC(NC(=O)C=Cc4ccc(F)c5ccccc45)CC3)c2c1 | {
"plogp": {
"source": 0.76,
"target": 1.87,
"change": 1.11
},
"qed": {
"source": 0.34,
"target": 0.36,
"change": 0.02
},
"drd2": {
"source": 0.24,
"target": 0.53,
"change": 0.29
},
"bbbp": {
"source": 0.21,
"target": 0.62,
"change": 0.41
},
"mutagenicit... | 2 | train | seen | COc1ccc2nccc(C(O)CN3CCC(NC(=O)C=Cc4ccc(F)c5ccccc45)CC3)c2c1 | bbbp+drd2+plogp |
mumoinstruct:train:87fe8fcf0e3f99dc | 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> Oc1ccc(C2CN(CC3CC3)CCc3c2cc(O)c(O)c3Cl)cc1 </SMILES> | {"source_smiles": "OCC(O)CN1CCc2c(cc(O)c(O)c2Cl)C(c2ccc(O)cc2)C1", "properties": {"plogp": {"source": -4.19, "target": -2.33, "change": 1.86}, "qed": {"source": 0.52, "target": 0.73, "change": 0.21}, "drd2": {"source": 0.46, "target": 0.98, "change": 0.52}, "bbbp": {"source": 0.12, "target": 0.78, "change": 0.66}, "mut... | bbbp+drd2+plogp | OCC(O)CN1CCc2c(cc(O)c(O)c2Cl)C(c2ccc(O)cc2)C1 | Oc1ccc(C2CN(CC3CC3)CCc3c2cc(O)c(O)c3Cl)cc1 | {
"plogp": {
"source": -4.19,
"target": -2.33,
"change": 1.86
},
"qed": {
"source": 0.52,
"target": 0.73,
"change": 0.21
},
"drd2": {
"source": 0.46,
"target": 0.98,
"change": 0.52
},
"bbbp": {
"source": 0.12,
"target": 0.78,
"change": 0.66
},
"mutagenic... | 4 | train | seen | Oc1ccc(C2CN(CC3CC3)CCc3c2cc(O)c(O)c3Cl)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:87f317be0fc4534e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=c1cc(-c2ccc(O)cc2)oc2c(CN3CCC(O)CC3)c(O)cc(O)c12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized... | <SMILES> O=c1cc(-c2ccc(O)cc2)oc2c(CN3CCC(Cc4ccccc4)CC3)c(O)cc(O)c12 </SMILES> | {"source_smiles": "O=c1cc(-c2ccc(O)cc2)oc2c(CN3CCC(O)CC3)c(O)cc(O)c12", "properties": {"plogp": {"source": 0.78, "target": 2.58, "change": 1.8}, "qed": {"source": 0.55, "target": 0.39, "change": -0.16}, "drd2": {"source": 0.05, "target": 0.26, "change": 0.21}, "bbbp": {"source": 0.33, "target": 0.64, "change": 0.31}, "... | bbbp+drd2+plogp | O=c1cc(-c2ccc(O)cc2)oc2c(CN3CCC(O)CC3)c(O)cc(O)c12 | O=c1cc(-c2ccc(O)cc2)oc2c(CN3CCC(Cc4ccccc4)CC3)c(O)cc(O)c12 | {
"plogp": {
"source": 0.78,
"target": 2.58,
"change": 1.8
},
"qed": {
"source": 0.55,
"target": 0.39,
"change": -0.16
},
"drd2": {
"source": 0.05,
"target": 0.26,
"change": 0.21
},
"bbbp": {
"source": 0.33,
"target": 0.64,
"change": 0.31
},
"mutagenicit... | 5 | train | seen | O=c1cc(-c2ccc(O)cc2)oc2c(CN3CCC(Cc4ccccc4)CC3)c(O)cc(O)c12 | bbbp+drd2+plogp |
mumoinstruct:train:f73e1698d0ba3777 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coe... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.0, "target": 1.52, "change": 1.52}, "qed": {"source": 0.41, "target": 0.54, "change": 0.13}, "drd2": {"source": 0.1, "target": 0.46, "change": 0.36}, "bbbp": {"source": 0.51, "target": 0.79, ... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": 0,
"target": 1.52,
"change": 1.52
},
"qed": {
"source": 0.41,
"target": 0.54,
"change": 0.13
},
"drd2": {
"source": 0.1,
"target": 0.46,
"change": 0.36
},
"bbbp": {
"source": 0.51,
"target": 0.79,
"change": 0.28
},
"mutagenicity": ... | 5 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:f428d257164c92b6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCC(O)C(O)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penal... | <SMILES> Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCCN(CCN)CC1 </SMILES> | {"source_smiles": "Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCC(O)C(O)CC1", "properties": {"plogp": {"source": -4.39, "target": -3.37, "change": 1.02}, "qed": {"source": 0.46, "target": 0.5, "change": 0.04}, "drd2": {"source": 0.01, "target": 0.33, "change": 0.32}, "bbbp": {"source": 0.26, "target": 0.69, "change": 0.4... | bbbp+drd2+plogp | Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCC(O)C(O)CC1 | Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCCN(CCN)CC1 | {
"plogp": {
"source": -4.39,
"target": -3.37,
"change": 1.02
},
"qed": {
"source": 0.46,
"target": 0.5,
"change": 0.04
},
"drd2": {
"source": 0.01,
"target": 0.33,
"change": 0.32
},
"bbbp": {
"source": 0.26,
"target": 0.69,
"change": 0.43
},
"mutagenici... | 4 | train | seen | Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCCN(CCN)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:3ee0157a2297e5d7 | 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)N3CCC(N4CCOCC4)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": 0.77, "change": 1.59}, "qed": {"source": 0.61, "target": 0.53, "change": -0.08}, "drd2": {"source": 0.01, "target": 0.35, "change": 0.34}, "bbbp": {"source": 0.44, "target": 0.75, "change": 0... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCOCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.82,
"target": 0.77,
"change": 1.59
},
"qed": {
"source": 0.61,
"target": 0.53,
"change": -0.08
},
"drd2": {
"source": 0.01,
"target": 0.35,
"change": 0.34
},
"bbbp": {
"source": 0.44,
"target": 0.75,
"change": 0.31
},
"mutagenic... | 1 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCOCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:79ffedb53f452ba4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CC4(CNC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (p... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C(CC)CC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CC4(CNC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.55, "target": 1.48, "change": 2.03}, "qed": {"source": 0.6, "target": 0.51, "change": -0.09}, "drd2": {"source": 0.06, "target": 0.4, "change": 0.34}, "bbbp": {"source": 0.43, "target": 0.72, "change": ... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC4(CNC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(C(CC)CC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.55,
"target": 1.48,
"change": 2.03
},
"qed": {
"source": 0.6,
"target": 0.51,
"change": -0.09
},
"drd2": {
"source": 0.06,
"target": 0.4,
"change": 0.34
},
"bbbp": {
"source": 0.43,
"target": 0.72,
"change": 0.29
},
"mutagenicit... | 1 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C(CC)CC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:5893c1e6a435d752 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> c1ncc(N2CCNCC2)cc1OCC1CCCN1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your response sh... | <SMILES> c1ccc2c(c1)CN(c1cncc(OCC3CCCN3)c1)C2 </SMILES> | {"source_smiles": "c1ncc(N2CCNCC2)cc1OCC1CCCN1", "properties": {"plogp": {"source": -1.04, "target": 0.55, "change": 1.59}, "qed": {"source": 0.83, "target": 0.94, "change": 0.11}, "drd2": {"source": 0.11, "target": 0.33, "change": 0.22}, "bbbp": {"source": 0.74, "target": 0.96, "change": 0.22}, "mutagenicity": {"sourc... | bbbp+drd2+plogp | c1ncc(N2CCNCC2)cc1OCC1CCCN1 | c1ccc2c(c1)CN(c1cncc(OCC3CCCN3)c1)C2 | {
"plogp": {
"source": -1.04,
"target": 0.55,
"change": 1.59
},
"qed": {
"source": 0.83,
"target": 0.94,
"change": 0.11
},
"drd2": {
"source": 0.11,
"target": 0.33,
"change": 0.22
},
"bbbp": {
"source": 0.74,
"target": 0.96,
"change": 0.22
},
"mutagenici... | 0 | train | seen | c1ccc2c(c1)CN(c1cncc(OCC3CCCN3)c1)C2 | bbbp+drd2+plogp |
mumoinstruct:train:e528a7705800e934 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=CN1CCN(S(=O)(=O)CCCOc2ccc3[nH]c4nc(O)nc-4cc3c2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penaliz... | <SMILES> O=S(=O)(CCCOc1ccc2[nH]c3nc(O)nc-3cc2c1)N1CCN(Cc2ccc(F)cc2)CC1 </SMILES> | {"source_smiles": "O=CN1CCN(S(=O)(=O)CCCOc2ccc3[nH]c4nc(O)nc-4cc3c2)CC1", "properties": {"plogp": {"source": -1.05, "target": 0.8, "change": 1.85}, "qed": {"source": 0.42, "target": 0.36, "change": -0.06}, "drd2": {"source": 0.0, "target": 0.29, "change": 0.29}, "bbbp": {"source": 0.46, "target": 0.68, "change": 0.22},... | bbbp+drd2+plogp | O=CN1CCN(S(=O)(=O)CCCOc2ccc3[nH]c4nc(O)nc-4cc3c2)CC1 | O=S(=O)(CCCOc1ccc2[nH]c3nc(O)nc-3cc2c1)N1CCN(Cc2ccc(F)cc2)CC1 | {
"plogp": {
"source": -1.05,
"target": 0.8,
"change": 1.85
},
"qed": {
"source": 0.42,
"target": 0.36,
"change": -0.06
},
"drd2": {
"source": 0,
"target": 0.29,
"change": 0.29
},
"bbbp": {
"source": 0.46,
"target": 0.68,
"change": 0.22
},
"mutagenicity"... | 1 | train | seen | O=S(=O)(CCCOc1ccc2[nH]c3nc(O)nc-3cc2c1)N1CCN(Cc2ccc(F)cc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:b2d556ec7a0740e6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(=O)c1ccc(OCC(O)CCN2CCN(c3ccccn3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Y... | <SMILES> OC(CCN1CCN(c2ccccn2)CC1)COc1ccc(Cl)cc1 </SMILES> | {"source_smiles": "NC(=O)c1ccc(OCC(O)CCN2CCN(c3ccccn3)CC2)cc1", "properties": {"plogp": {"source": -0.15, "target": 1.04, "change": 1.19}, "qed": {"source": 0.72, "target": 0.82, "change": 0.1}, "drd2": {"source": 0.26, "target": 0.7, "change": 0.44}, "bbbp": {"source": 0.69, "target": 0.91, "change": 0.22}, "mutagenic... | bbbp+drd2+plogp | NC(=O)c1ccc(OCC(O)CCN2CCN(c3ccccn3)CC2)cc1 | OC(CCN1CCN(c2ccccn2)CC1)COc1ccc(Cl)cc1 | {
"plogp": {
"source": -0.15,
"target": 1.04,
"change": 1.19
},
"qed": {
"source": 0.72,
"target": 0.82,
"change": 0.1
},
"drd2": {
"source": 0.26,
"target": 0.7,
"change": 0.44
},
"bbbp": {
"source": 0.69,
"target": 0.91,
"change": 0.22
},
"mutagenicity... | 2 | train | seen | OC(CCN1CCN(c2ccccn2)CC1)COc1ccc(Cl)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:ac5a191bf7ff5ed8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)CC1CC(O)C(O)CN1C3 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized... | <SMILES> COc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)CC1CNCCN1C3 </SMILES> | {"source_smiles": "COc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)CC1CC(O)C(O)CN1C3", "properties": {"plogp": {"source": -0.22, "target": 0.79, "change": 1.01}, "qed": {"source": 0.65, "target": 0.71, "change": 0.06}, "drd2": {"source": 0.06, "target": 0.27, "change": 0.21}, "bbbp": {"source": 0.71, "target": 0.96, "change": 0.25}, ... | bbbp+drd2+plogp | COc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)CC1CC(O)C(O)CN1C3 | COc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)CC1CNCCN1C3 | {
"plogp": {
"source": -0.22,
"target": 0.79,
"change": 1.01
},
"qed": {
"source": 0.65,
"target": 0.71,
"change": 0.06
},
"drd2": {
"source": 0.06,
"target": 0.27,
"change": 0.21
},
"bbbp": {
"source": 0.71,
"target": 0.96,
"change": 0.25
},
"mutagenici... | 0 | train | seen | COc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)CC1CNCCN1C3 | bbbp+drd2+plogp |
mumoinstruct:train:1d0a036fcf20c193 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)=CCc1cc(C(=O)Nc2cc3ccc(OC4CC(O)CO4)c(C)c3oc2=O)ccc1O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pe... | <SMILES> CC(C)=CCc1cc(C(=O)Nc2cc3ccc(OCCCN4CCNCC4)c(C)c3oc2=O)ccc1O </SMILES> | {"source_smiles": "CC(C)=CCc1cc(C(=O)Nc2cc3ccc(OC4CC(O)CO4)c(C)c3oc2=O)ccc1O", "properties": {"plogp": {"source": 0.46, "target": 1.69, "change": 1.23}, "qed": {"source": 0.37, "target": 0.23, "change": -0.14}, "drd2": {"source": 0.0, "target": 0.33, "change": 0.33}, "bbbp": {"source": 0.17, "target": 0.48, "change": 0... | bbbp+drd2+plogp | CC(C)=CCc1cc(C(=O)Nc2cc3ccc(OC4CC(O)CO4)c(C)c3oc2=O)ccc1O | CC(C)=CCc1cc(C(=O)Nc2cc3ccc(OCCCN4CCNCC4)c(C)c3oc2=O)ccc1O | {
"plogp": {
"source": 0.46,
"target": 1.69,
"change": 1.23
},
"qed": {
"source": 0.37,
"target": 0.23,
"change": -0.14
},
"drd2": {
"source": 0,
"target": 0.33,
"change": 0.33
},
"bbbp": {
"source": 0.17,
"target": 0.48,
"change": 0.31
},
"mutagenicity"... | 1 | train | seen | CC(C)=CCc1cc(C(=O)Nc2cc3ccc(OCCCN4CCNCC4)c(C)c3oc2=O)ccc1O | bbbp+drd2+plogp |
mumoinstruct:train:f77bbd1c1ca145a0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cccc(-c2n[nH]cc2CNC2CCC[NH+](C)C2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
You... | <SMILES> COc1cccc(-c2n[nH]cc2CNC2CCCN(C)C2)c1 </SMILES> | {"source_smiles": "COc1cccc(-c2n[nH]cc2CNC2CCC[NH+](C)C2)c1", "properties": {"plogp": {"source": -2.5, "target": 0.04, "change": 2.54}, "qed": {"source": 0.77, "target": 0.89, "change": 0.12}, "drd2": {"source": 0.02, "target": 0.44, "change": 0.42}, "bbbp": {"source": 0.49, "target": 0.94, "change": 0.45}, "mutagenici... | bbbp+drd2+plogp | COc1cccc(-c2n[nH]cc2CNC2CCC[NH+](C)C2)c1 | COc1cccc(-c2n[nH]cc2CNC2CCCN(C)C2)c1 | {
"plogp": {
"source": -2.5,
"target": 0.04,
"change": 2.54
},
"qed": {
"source": 0.77,
"target": 0.89,
"change": 0.12
},
"drd2": {
"source": 0.02,
"target": 0.44,
"change": 0.42
},
"bbbp": {
"source": 0.49,
"target": 0.94,
"change": 0.45
},
"mutagenicit... | 2 | train | seen | COc1cccc(-c2n[nH]cc2CNC2CCCN(C)C2)c1 | bbbp+drd2+plogp |
mumoinstruct:train:1de4921976dd4c05 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cnc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partit... | <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6ccccc6c5)CC4)cccc3[nH]2)cc1 </SMILES> | {"source_smiles": "CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cnc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1", "properties": {"plogp": {"source": 1.39, "target": 4.2, "change": 2.81}, "qed": {"source": 0.32, "target": 0.3, "change": -0.02}, "drd2": {"source": 0.17, "target": 0.71, "change": 0.54}, "bbbp": {"source": 0.51, "target":... | bbbp+drd2+plogp | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cnc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1 | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6ccccc6c5)CC4)cccc3[nH]2)cc1 | {
"plogp": {
"source": 1.39,
"target": 4.2,
"change": 2.81
},
"qed": {
"source": 0.32,
"target": 0.3,
"change": -0.02
},
"drd2": {
"source": 0.17,
"target": 0.71,
"change": 0.54
},
"bbbp": {
"source": 0.51,
"target": 0.88,
"change": 0.37
},
"mutagenicity... | 4 | train | seen | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6ccccc6c5)CC4)cccc3[nH]2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:9b2db36e644506bd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)NCCc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized ... | <SMILES> N#CCCN1CCC(n2c(C3CC3)nc3cnc4[nH]ccc4c32)CC1 </SMILES> | {"source_smiles": "CS(=O)(=O)NCCc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1", "properties": {"plogp": {"source": -0.32, "target": 1.02, "change": 1.34}, "qed": {"source": 0.6, "target": 0.79, "change": 0.19}, "drd2": {"source": 0.15, "target": 0.67, "change": 0.52}, "bbbp": {"source": 0.72, "target": 0.93, "change": 0.21}, "m... | bbbp+drd2+plogp | CS(=O)(=O)NCCc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1 | N#CCCN1CCC(n2c(C3CC3)nc3cnc4[nH]ccc4c32)CC1 | {
"plogp": {
"source": -0.32,
"target": 1.02,
"change": 1.34
},
"qed": {
"source": 0.6,
"target": 0.79,
"change": 0.19
},
"drd2": {
"source": 0.15,
"target": 0.67,
"change": 0.52
},
"bbbp": {
"source": 0.72,
"target": 0.93,
"change": 0.21
},
"mutagenicit... | 5 | train | seen | N#CCCN1CCC(n2c(C3CC3)nc3cnc4[nH]ccc4c32)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:412209270401deb7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccn(C)n5)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(F)c5C)C4)CC3C(=O)O)c2c1 </SMILES> | {"source_smiles": "COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccn(C)n5)C4)CC3C(=O)O)c2c1", "properties": {"plogp": {"source": 0.1, "target": 1.45, "change": 1.35}, "qed": {"source": 0.51, "target": 0.42, "change": -0.09}, "drd2": {"source": 0.16, "target": 0.45, "change": 0.29}, "bbbp": {"source": 0.71, "target": 0.91, "change": ... | bbbp+drd2+plogp | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccn(C)n5)C4)CC3C(=O)O)c2c1 | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5cccc(F)c5C)C4)CC3C(=O)O)c2c1 | {
"plogp": {
"source": 0.1,
"target": 1.45,
"change": 1.35
},
"qed": {
"source": 0.51,
"target": 0.42,
"change": -0.09
},
"drd2": {
"source": 0.16,
"target": 0.45,
"change": 0.29
},
"bbbp": {
"source": 0.71,
"target": 0.91,
"change": 0.2
},
"mutagenicity... | 4 | train | seen | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5cccc(F)c5C)C4)CC3C(=O)O)c2c1 | bbbp+drd2+plogp |
mumoinstruct:train:2778b116d41c25ac | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C(C)CO)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCN(C(C)CO)CC3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.26, "target": 1.15, "change": 1.41}, "qed": {"source": 0.53, "target": 0.57, "change": 0.04}, "drd2": {"source": 0.2, "target": 0.46, "change": 0.26}, "bbbp": {"source": 0.39, "target": 0.84, "change... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CCN(C(C)CO)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.26,
"target": 1.15,
"change": 1.41
},
"qed": {
"source": 0.53,
"target": 0.57,
"change": 0.04
},
"drd2": {
"source": 0.2,
"target": 0.46,
"change": 0.26
},
"bbbp": {
"source": 0.39,
"target": 0.84,
"change": 0.45
},
"mutagenicit... | 0 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:ec7cb437b3b653df | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(N3CCC(CO)C3)c2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalize... | <SMILES> Cc1cc(-c2cc3ncn(C)c(=O)c3c(N3CCC(CO)C3)n2)ccc1C1CCN(C)CC1 </SMILES> | {"source_smiles": "Cn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(N3CCC(CO)C3)c2c1=O", "properties": {"plogp": {"source": -0.83, "target": 0.28, "change": 1.11}, "qed": {"source": 0.69, "target": 0.66, "change": -0.03}, "drd2": {"source": 0.0, "target": 0.28, "change": 0.28}, "bbbp": {"source": 0.6, "target": 0.85, "change": 0.25}, ... | bbbp+drd2+plogp | Cn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(N3CCC(CO)C3)c2c1=O | Cc1cc(-c2cc3ncn(C)c(=O)c3c(N3CCC(CO)C3)n2)ccc1C1CCN(C)CC1 | {
"plogp": {
"source": -0.83,
"target": 0.28,
"change": 1.11
},
"qed": {
"source": 0.69,
"target": 0.66,
"change": -0.03
},
"drd2": {
"source": 0,
"target": 0.28,
"change": 0.28
},
"bbbp": {
"source": 0.6,
"target": 0.85,
"change": 0.25
},
"mutagenicity"... | 0 | train | seen | Cc1cc(-c2cc3ncn(C)c(=O)c3c(N3CCC(CO)C3)n2)ccc1C1CCN(C)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:b5f36ce3e18ec2a9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cc(CN2CCC(c3cc[nH]n3)CC2)c2ccccn2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP... | <SMILES> O=C(O)c1cc(CN2CCC(c3ccc(Br)cc3)CC2)c2ccccn2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cc(CN2CCC(c3cc[nH]n3)CC2)c2ccccn2c1=O", "properties": {"plogp": {"source": 0.13, "target": 2.19, "change": 2.06}, "qed": {"source": 0.75, "target": 0.66, "change": -0.09}, "drd2": {"source": 0.07, "target": 0.51, "change": 0.44}, "bbbp": {"source": 0.45, "target": 0.81, "change": 0.36}, "muta... | bbbp+drd2+plogp | O=C(O)c1cc(CN2CCC(c3cc[nH]n3)CC2)c2ccccn2c1=O | O=C(O)c1cc(CN2CCC(c3ccc(Br)cc3)CC2)c2ccccn2c1=O | {
"plogp": {
"source": 0.13,
"target": 2.19,
"change": 2.06
},
"qed": {
"source": 0.75,
"target": 0.66,
"change": -0.09
},
"drd2": {
"source": 0.07,
"target": 0.51,
"change": 0.44
},
"bbbp": {
"source": 0.45,
"target": 0.81,
"change": 0.36
},
"mutagenici... | 2 | train | seen | O=C(O)c1cc(CN2CCC(c3ccc(Br)cc3)CC2)c2ccccn2c1=O | bbbp+drd2+plogp |
mumoinstruct:train:96b7d1b4a8a11828 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCC(O)CN </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Y... | <SMILES> COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN(C)C </SMILES> | {"source_smiles": "COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCC(O)CN", "properties": {"plogp": {"source": 0.77, "target": 2.55, "change": 1.78}, "qed": {"source": 0.57, "target": 0.56, "change": -0.01}, "drd2": {"source": 0.01, "target": 0.22, "change": 0.21}, "bbbp": {"source": 0.64, "target": 0.93, "change": 0.29}, "mutagen... | bbbp+drd2+plogp | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCC(O)CN | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN(C)C | {
"plogp": {
"source": 0.77,
"target": 2.55,
"change": 1.78
},
"qed": {
"source": 0.57,
"target": 0.56,
"change": -0.01
},
"drd2": {
"source": 0.01,
"target": 0.22,
"change": 0.21
},
"bbbp": {
"source": 0.64,
"target": 0.93,
"change": 0.29
},
"mutagenici... | 0 | train | seen | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN(C)C | bbbp+drd2+plogp |
mumoinstruct:train:3cf15729dedba19a | 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> Cc1c(CC(C)C)[nH]c2c1CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -27.84, "target": -19.21, "change": 8.63}, "qed": {"source": 0.35, "target": 0.68, "change": 0.33}, "drd2": {"source": 0.04, "target": 0.55, "change": 0.51}, "bbbp": {"source": 0.73... | bbbp+drd2+plogp | CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Cc1c(CC(C)C)[nH]c2c1CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | {
"plogp": {
"source": -27.84,
"target": -19.21,
"change": 8.63
},
"qed": {
"source": 0.35,
"target": 0.68,
"change": 0.33
},
"drd2": {
"source": 0.04,
"target": 0.55,
"change": 0.51
},
"bbbp": {
"source": 0.73,
"target": 0.97,
"change": 0.24
},
"mutagen... | 0 | train | seen | Cc1c(CC(C)C)[nH]c2c1CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | bbbp+drd2+plogp |
mumoinstruct:train:875595902450bb9f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC(CO)[NH+]1CCN(C2CCCN(c3ccc(C)cc3)C2=O)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)... | <SMILES> CCC(c1ccccc1Cl)[NH+]1CCN(C2CCCN(c3ccc(C)cc3)C2=O)CC1 </SMILES> | {"source_smiles": "CCC(CO)[NH+]1CCN(C2CCCN(c3ccc(C)cc3)C2=O)CC1", "properties": {"plogp": {"source": -2.59, "target": -0.21, "change": 2.38}, "qed": {"source": 0.81, "target": 0.79, "change": -0.02}, "drd2": {"source": 0.04, "target": 0.27, "change": 0.23}, "bbbp": {"source": 0.54, "target": 0.84, "change": 0.3}, "muta... | bbbp+drd2+plogp | CCC(CO)[NH+]1CCN(C2CCCN(c3ccc(C)cc3)C2=O)CC1 | CCC(c1ccccc1Cl)[NH+]1CCN(C2CCCN(c3ccc(C)cc3)C2=O)CC1 | {
"plogp": {
"source": -2.59,
"target": -0.21,
"change": 2.38
},
"qed": {
"source": 0.81,
"target": 0.79,
"change": -0.02
},
"drd2": {
"source": 0.04,
"target": 0.27,
"change": 0.23
},
"bbbp": {
"source": 0.54,
"target": 0.84,
"change": 0.3
},
"mutagenic... | 0 | train | seen | CCC(c1ccccc1Cl)[NH+]1CCN(C2CCCN(c3ccc(C)cc3)C2=O)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:9bd9d3917fc7e92b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(CCC(=O)O)Cc1ccc2c3c(c(=O)[nH]c2c1)CCCN3 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Y... | <SMILES> CN(Cc1ccccc1)Cc1ccc2c3c(c(=O)[nH]c2c1)CCCN3 </SMILES> | {"source_smiles": "CN(CCC(=O)O)Cc1ccc2c3c(c(=O)[nH]c2c1)CCCN3", "properties": {"plogp": {"source": 0.22, "target": 1.7, "change": 1.48}, "qed": {"source": 0.78, "target": 0.77, "change": -0.01}, "drd2": {"source": 0.23, "target": 0.51, "change": 0.28}, "bbbp": {"source": 0.7, "target": 0.97, "change": 0.27}, "mutagenic... | bbbp+drd2+plogp | CN(CCC(=O)O)Cc1ccc2c3c(c(=O)[nH]c2c1)CCCN3 | CN(Cc1ccccc1)Cc1ccc2c3c(c(=O)[nH]c2c1)CCCN3 | {
"plogp": {
"source": 0.22,
"target": 1.7,
"change": 1.48
},
"qed": {
"source": 0.78,
"target": 0.77,
"change": -0.01
},
"drd2": {
"source": 0.23,
"target": 0.51,
"change": 0.28
},
"bbbp": {
"source": 0.7,
"target": 0.97,
"change": 0.27
},
"mutagenicity... | 4 | train | seen | CN(Cc1ccccc1)Cc1ccc2c3c(c(=O)[nH]c2c1)CCCN3 | bbbp+drd2+plogp |
mumoinstruct:train:4dd2bb53a3fcd456 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC1CCCN(c2ccc(Nc3c(C(=O)C4CC4)cnc4ccc(-c5cc(Cl)c(O)c(Cl)c5)cc34)cn2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition co... | <SMILES> CN1CCN(Cc2ccc(Nc3c(C(=O)C4CC4)cnc4ccc(-c5cc(Cl)c(O)c(Cl)c5)cc34)cc2)CC1 </SMILES> | {"source_smiles": "NC1CCCN(c2ccc(Nc3c(C(=O)C4CC4)cnc4ccc(-c5cc(Cl)c(O)c(Cl)c5)cc34)cn2)C1", "properties": {"plogp": {"source": 2.79, "target": 3.84, "change": 1.05}, "qed": {"source": 0.23, "target": 0.24, "change": 0.01}, "drd2": {"source": 0.04, "target": 0.29, "change": 0.25}, "bbbp": {"source": 0.49, "target": 0.7,... | bbbp+drd2+plogp | NC1CCCN(c2ccc(Nc3c(C(=O)C4CC4)cnc4ccc(-c5cc(Cl)c(O)c(Cl)c5)cc34)cn2)C1 | CN1CCN(Cc2ccc(Nc3c(C(=O)C4CC4)cnc4ccc(-c5cc(Cl)c(O)c(Cl)c5)cc34)cc2)CC1 | {
"plogp": {
"source": 2.79,
"target": 3.84,
"change": 1.05
},
"qed": {
"source": 0.23,
"target": 0.24,
"change": 0.01
},
"drd2": {
"source": 0.04,
"target": 0.29,
"change": 0.25
},
"bbbp": {
"source": 0.49,
"target": 0.7,
"change": 0.21
},
"mutagenicity... | 5 | train | seen | CN1CCN(Cc2ccc(Nc3c(C(=O)C4CC4)cnc4ccc(-c5cc(Cl)c(O)c(Cl)c5)cc34)cc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:b88b3bc825b550c7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C(C)CO)CC3)c(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(C(C)CO)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": 0.11, "target": 1.27, "change": 1.16}, "qed": {"source": 0.51, "target": 0.57, "change": 0.06}, "drd2": {"source": 0.2, "target": 0.46, "change": 0.26}, "bbbp": {"source": 0.33, "target": 0.8, "change"... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CCN(C(C)CO)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": 0.11,
"target": 1.27,
"change": 1.16
},
"qed": {
"source": 0.51,
"target": 0.57,
"change": 0.06
},
"drd2": {
"source": 0.2,
"target": 0.46,
"change": 0.26
},
"bbbp": {
"source": 0.33,
"target": 0.8,
"change": 0.47
},
"mutagenicity"... | 1 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:2c73f8d9c13f07db | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CC[S+]([O-])CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficien... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)F)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CC[S+]([O-])CC3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.32, "target": 0.84, "change": 1.16}, "qed": {"source": 0.47, "target": 0.55, "change": 0.08}, "drd2": {"source": 0.02, "target": 0.46, "change": 0.44}, "bbbp": {"source": 0.49, "target": 0.76, "chan... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC[S+]([O-])CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)F)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.32,
"target": 0.84,
"change": 1.16
},
"qed": {
"source": 0.47,
"target": 0.55,
"change": 0.08
},
"drd2": {
"source": 0.02,
"target": 0.46,
"change": 0.44
},
"bbbp": {
"source": 0.49,
"target": 0.76,
"change": 0.27
},
"mutagenici... | 1 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)F)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:b433a646d3fc0af7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC12CCC3c4ccc(O)cc4CCC3C1C(O)C(O)C2O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your re... | <SMILES> CNC1CCC2C3CCc4cc(O)ccc4C3CCC12C </SMILES> | {"source_smiles": "CC12CCC3c4ccc(O)cc4CCC3C1C(O)C(O)C2O", "properties": {"plogp": {"source": -1.76, "target": 0.26, "change": 2.02}, "qed": {"source": 0.59, "target": 0.82, "change": 0.23}, "drd2": {"source": 0.09, "target": 0.39, "change": 0.3}, "bbbp": {"source": 0.45, "target": 0.89, "change": 0.44}, "mutagenicity":... | bbbp+drd2+plogp | CC12CCC3c4ccc(O)cc4CCC3C1C(O)C(O)C2O | CNC1CCC2C3CCc4cc(O)ccc4C3CCC12C | {
"plogp": {
"source": -1.76,
"target": 0.26,
"change": 2.02
},
"qed": {
"source": 0.59,
"target": 0.82,
"change": 0.23
},
"drd2": {
"source": 0.09,
"target": 0.39,
"change": 0.3
},
"bbbp": {
"source": 0.45,
"target": 0.89,
"change": 0.44
},
"mutagenicit... | 2 | train | seen | CNC1CCC2C3CCc4cc(O)ccc4C3CCC12C | bbbp+drd2+plogp |
mumoinstruct:train:3eb2a1e9eb5310fb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(C=Cc1ccc(CN(CCc2c[nH]c3ccccc23)C(CO)CO)cc1)NO </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized ... | <SMILES> O=C(C=Cc1ccc(CN(CCc2c[nH]c3ccccc23)CC(F)(F)F)cc1)NO </SMILES> | {"source_smiles": "O=C(C=Cc1ccc(CN(CCc2c[nH]c3ccccc23)C(CO)CO)cc1)NO", "properties": {"plogp": {"source": 0.44, "target": 2.11, "change": 1.67}, "qed": {"source": 0.2, "target": 0.29, "change": 0.09}, "drd2": {"source": 0.06, "target": 0.29, "change": 0.23}, "bbbp": {"source": 0.66, "target": 0.97, "change": 0.31}, "mu... | bbbp+drd2+plogp | O=C(C=Cc1ccc(CN(CCc2c[nH]c3ccccc23)C(CO)CO)cc1)NO | O=C(C=Cc1ccc(CN(CCc2c[nH]c3ccccc23)CC(F)(F)F)cc1)NO | {
"plogp": {
"source": 0.44,
"target": 2.11,
"change": 1.67
},
"qed": {
"source": 0.2,
"target": 0.29,
"change": 0.09
},
"drd2": {
"source": 0.06,
"target": 0.29,
"change": 0.23
},
"bbbp": {
"source": 0.66,
"target": 0.97,
"change": 0.31
},
"mutagenicity... | 5 | train | seen | O=C(C=Cc1ccc(CN(CCc2c[nH]c3ccccc23)CC(F)(F)F)cc1)NO | bbbp+drd2+plogp |
mumoinstruct:train:c0e033a3a616a61a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(Nc4ccc(N5CCC(N)C5)nc4)c3c2)cc(Cl)c1O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeff... | <SMILES> COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(Nc4ccc(CN5CCN(C)CC5)cc4)c3c2)cc(Cl)c1O </SMILES> | {"source_smiles": "COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(Nc4ccc(N5CCC(N)C5)nc4)c3c2)cc(Cl)c1O", "properties": {"plogp": {"source": 2.1, "target": 3.39, "change": 1.29}, "qed": {"source": 0.27, "target": 0.24, "change": -0.03}, "drd2": {"source": 0.02, "target": 0.28, "change": 0.26}, "bbbp": {"source": 0.42, "target": 0.75, "... | bbbp+drd2+plogp | COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(Nc4ccc(N5CCC(N)C5)nc4)c3c2)cc(Cl)c1O | COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(Nc4ccc(CN5CCN(C)CC5)cc4)c3c2)cc(Cl)c1O | {
"plogp": {
"source": 2.1,
"target": 3.39,
"change": 1.29
},
"qed": {
"source": 0.27,
"target": 0.24,
"change": -0.03
},
"drd2": {
"source": 0.02,
"target": 0.28,
"change": 0.26
},
"bbbp": {
"source": 0.42,
"target": 0.75,
"change": 0.33
},
"mutagenicit... | 4 | train | seen | COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(Nc4ccc(CN5CCN(C)CC5)cc4)c3c2)cc(Cl)c1O | bbbp+drd2+plogp |
mumoinstruct:train:f33573f23d60c3d5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CCN1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP... | <SMILES> CC(C)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 </SMILES> | {"source_smiles": "CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CCN1", "properties": {"plogp": {"source": -0.15, "target": 1.26, "change": 1.41}, "qed": {"source": 0.89, "target": 0.85, "change": -0.04}, "drd2": {"source": 0.04, "target": 0.44, "change": 0.4}, "bbbp": {"source": 0.32, "target": 0.68, "change": 0.36}, "muta... | bbbp+drd2+plogp | CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CCN1 | CC(C)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | {
"plogp": {
"source": -0.15,
"target": 1.26,
"change": 1.41
},
"qed": {
"source": 0.89,
"target": 0.85,
"change": -0.04
},
"drd2": {
"source": 0.04,
"target": 0.44,
"change": 0.4
},
"bbbp": {
"source": 0.32,
"target": 0.68,
"change": 0.36
},
"mutagenici... | 5 | train | seen | CC(C)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:98b32ccb498f5431 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CC[S+]([O-])CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficie... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)F)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CC[S+]([O-])CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": 0.05, "target": 1.21, "change": 1.16}, "qed": {"source": 0.46, "target": 0.53, "change": 0.07}, "drd2": {"source": 0.02, "target": 0.46, "change": 0.44}, "bbbp": {"source": 0.44, "target": 0.74, "chan... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC[S+]([O-])CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)F)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": 0.05,
"target": 1.21,
"change": 1.16
},
"qed": {
"source": 0.46,
"target": 0.53,
"change": 0.07
},
"drd2": {
"source": 0.02,
"target": 0.46,
"change": 0.44
},
"bbbp": {
"source": 0.44,
"target": 0.74,
"change": 0.3
},
"mutagenicity... | 5 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)F)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:8b3972f75aa1b880 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)cc2c1Nc1ccc(N2CCC(N)C2)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficien... | <SMILES> CC(=O)c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)cc2c1Nc1ccc(CN2CCN(C)CC2)cc1 </SMILES> | {"source_smiles": "CC(=O)c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)cc2c1Nc1ccc(N2CCC(N)C2)nc1", "properties": {"plogp": {"source": 1.97, "target": 3.29, "change": 1.32}, "qed": {"source": 0.33, "target": 0.3, "change": -0.03}, "drd2": {"source": 0.02, "target": 0.23, "change": 0.21}, "bbbp": {"source": 0.28, "target": 0.65, "chang... | bbbp+drd2+plogp | CC(=O)c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)cc2c1Nc1ccc(N2CCC(N)C2)nc1 | CC(=O)c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)cc2c1Nc1ccc(CN2CCN(C)CC2)cc1 | {
"plogp": {
"source": 1.97,
"target": 3.29,
"change": 1.32
},
"qed": {
"source": 0.33,
"target": 0.3,
"change": -0.03
},
"drd2": {
"source": 0.02,
"target": 0.23,
"change": 0.21
},
"bbbp": {
"source": 0.28,
"target": 0.65,
"change": 0.37
},
"mutagenicit... | 1 | train | seen | CC(=O)c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)cc2c1Nc1ccc(CN2CCN(C)CC2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:bed7fad73e2e724f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CCN1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penal... | <SMILES> CC(C)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CC1 </SMILES> | {"source_smiles": "CCC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CCN1", "properties": {"plogp": {"source": 0.66, "target": 1.79, "change": 1.13}, "qed": {"source": 0.66, "target": 0.63, "change": -0.03}, "drd2": {"source": 0.15, "target": 0.6, "change": 0.45}, "bbbp": {"source": 0.18, "target": 0.38, "change": 0.2}... | bbbp+drd2+plogp | CCC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CCN1 | CC(C)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CC1 | {
"plogp": {
"source": 0.66,
"target": 1.79,
"change": 1.13
},
"qed": {
"source": 0.66,
"target": 0.63,
"change": -0.03
},
"drd2": {
"source": 0.15,
"target": 0.6,
"change": 0.45
},
"bbbp": {
"source": 0.18,
"target": 0.38,
"change": 0.2
},
"mutagenicity... | 2 | train | seen | CC(C)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:6109eec44684090e | 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(NCC1CCN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1)c1ccccc1 </SMILES> | {"source_smiles": "OC1CCN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1", "properties": {"plogp": {"source": -0.59, "target": 0.93, "change": 1.52}, "qed": {"source": 0.76, "target": 0.46, "change": -0.3}, "drd2": {"source": 0.18, "target": 0.73, "change": 0.55}, "bbbp": {"source": 0.52, "target": 0.86, "change": 0.34}, "mutagenicit... | bbbp+drd2+plogp | OC1CCN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1 | CC(NCC1CCN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1)c1ccccc1 | {
"plogp": {
"source": -0.59,
"target": 0.93,
"change": 1.52
},
"qed": {
"source": 0.76,
"target": 0.46,
"change": -0.3
},
"drd2": {
"source": 0.18,
"target": 0.73,
"change": 0.55
},
"bbbp": {
"source": 0.52,
"target": 0.86,
"change": 0.34
},
"mutagenici... | 2 | train | seen | CC(NCC1CCN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1)c1ccccc1 | bbbp+drd2+plogp |
mumoinstruct:train:694ede99925ff5ca | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2c3c([nH]c2c1)C(CO)N(C(C)=O)CC31CCN(S(=O)(=O)c2cccs2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficie... | <SMILES> COc1ccc2c3c([nH]c2c1)C(CO)N(C(C)=O)CC31CCN(Cc2ccccc2Cl)CC1 </SMILES> | {"source_smiles": "COc1ccc2c3c([nH]c2c1)C(CO)N(C(C)=O)CC31CCN(S(=O)(=O)c2cccs2)CC1", "properties": {"plogp": {"source": -0.44, "target": 0.77, "change": 1.21}, "qed": {"source": 0.59, "target": 0.6, "change": 0.01}, "drd2": {"source": 0.0, "target": 0.33, "change": 0.33}, "bbbp": {"source": 0.35, "target": 0.73, "chang... | bbbp+drd2+plogp | COc1ccc2c3c([nH]c2c1)C(CO)N(C(C)=O)CC31CCN(S(=O)(=O)c2cccs2)CC1 | COc1ccc2c3c([nH]c2c1)C(CO)N(C(C)=O)CC31CCN(Cc2ccccc2Cl)CC1 | {
"plogp": {
"source": -0.44,
"target": 0.77,
"change": 1.21
},
"qed": {
"source": 0.59,
"target": 0.6,
"change": 0.01
},
"drd2": {
"source": 0,
"target": 0.33,
"change": 0.33
},
"bbbp": {
"source": 0.35,
"target": 0.73,
"change": 0.38
},
"mutagenicity":... | 0 | train | seen | COc1ccc2c3c([nH]c2c1)C(CO)N(C(C)=O)CC31CCN(Cc2ccccc2Cl)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:c12525021069de4c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> [NH3+]CC(O)CN1CCN(c2ccccc2F)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your respons... | <SMILES> OC(CN1CCN(c2ccccc2F)CC1)c1ccc(F)cc1 </SMILES> | {"source_smiles": "[NH3+]CC(O)CN1CCN(c2ccccc2F)CC1", "properties": {"plogp": {"source": -1.75, "target": 1.32, "change": 3.07}, "qed": {"source": 0.77, "target": 0.94, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.47, "change": 0.47}, "bbbp": {"source": 0.63, "target": 0.96, "change": 0.33}, "mutagenicity": {"so... | bbbp+drd2+plogp | [NH3+]CC(O)CN1CCN(c2ccccc2F)CC1 | OC(CN1CCN(c2ccccc2F)CC1)c1ccc(F)cc1 | {
"plogp": {
"source": -1.75,
"target": 1.32,
"change": 3.07
},
"qed": {
"source": 0.77,
"target": 0.94,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0.47,
"change": 0.47
},
"bbbp": {
"source": 0.63,
"target": 0.96,
"change": 0.33
},
"mutagenicity"... | 0 | train | seen | OC(CN1CCN(c2ccccc2F)CC1)c1ccc(F)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:ba986950f8f7ef2d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC1CCN(c2ncc(Nc3c(C(=O)C4CC4)cnc4ccc(-c5cc(Cl)c(O)c(Cl)c5)cc34)cn2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coe... | <SMILES> CN1CCN(Cc2ccc(Nc3c(C(=O)C4CC4)cnc4ccc(-c5cc(Cl)c(O)c(Cl)c5)cc34)cc2)CC1 </SMILES> | {"source_smiles": "NC1CCN(c2ncc(Nc3c(C(=O)C4CC4)cnc4ccc(-c5cc(Cl)c(O)c(Cl)c5)cc34)cn2)C1", "properties": {"plogp": {"source": 2.0, "target": 3.84, "change": 1.84}, "qed": {"source": 0.27, "target": 0.24, "change": -0.03}, "drd2": {"source": 0.03, "target": 0.29, "change": 0.26}, "bbbp": {"source": 0.36, "target": 0.7, ... | bbbp+drd2+plogp | NC1CCN(c2ncc(Nc3c(C(=O)C4CC4)cnc4ccc(-c5cc(Cl)c(O)c(Cl)c5)cc34)cn2)C1 | CN1CCN(Cc2ccc(Nc3c(C(=O)C4CC4)cnc4ccc(-c5cc(Cl)c(O)c(Cl)c5)cc34)cc2)CC1 | {
"plogp": {
"source": 2,
"target": 3.84,
"change": 1.84
},
"qed": {
"source": 0.27,
"target": 0.24,
"change": -0.03
},
"drd2": {
"source": 0.03,
"target": 0.29,
"change": 0.26
},
"bbbp": {
"source": 0.36,
"target": 0.7,
"change": 0.34
},
"mutagenicity":... | 1 | train | seen | CN1CCN(Cc2ccc(Nc3c(C(=O)C4CC4)cnc4ccc(-c5cc(Cl)c(O)c(Cl)c5)cc34)cc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:a0f9b17b97f8ebb2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC1C(O)C(O)C(Oc2ccc(CCNC(=O)c3ccccc3)c(-c3cccc(C(F)(F)F)c3)c2)OC1(C)C </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition co... | <SMILES> CN1CCC(Oc2ccc(CCNC(=O)c3ccccc3)c(-c3cccc(C(F)(F)F)c3)c2)CC1 </SMILES> | {"source_smiles": "COC1C(O)C(O)C(Oc2ccc(CCNC(=O)c3ccccc3)c(-c3cccc(C(F)(F)F)c3)c2)OC1(C)C", "properties": {"plogp": {"source": 0.82, "target": 3.37, "change": 2.55}, "qed": {"source": 0.37, "target": 0.46, "change": 0.09}, "drd2": {"source": 0.01, "target": 0.64, "change": 0.63}, "bbbp": {"source": 0.32, "target": 0.94... | bbbp+drd2+plogp | COC1C(O)C(O)C(Oc2ccc(CCNC(=O)c3ccccc3)c(-c3cccc(C(F)(F)F)c3)c2)OC1(C)C | CN1CCC(Oc2ccc(CCNC(=O)c3ccccc3)c(-c3cccc(C(F)(F)F)c3)c2)CC1 | {
"plogp": {
"source": 0.82,
"target": 3.37,
"change": 2.55
},
"qed": {
"source": 0.37,
"target": 0.46,
"change": 0.09
},
"drd2": {
"source": 0.01,
"target": 0.64,
"change": 0.63
},
"bbbp": {
"source": 0.32,
"target": 0.94,
"change": 0.62
},
"mutagenicit... | 1 | train | seen | CN1CCC(Oc2ccc(CCNC(=O)c3ccccc3)c(-c3cccc(C(F)(F)F)c3)c2)CC1 | 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)Cc2nc3ccc(Cl)cc3c(O)c21 </SMILES> | {"source_smiles": "OCCNCCN=C1CC(c2ccc(Cl)cc2Cl)Cc2nc3ccc(Cl)cc3c(O)c21", "properties": {"plogp": {"source": 1.46, "target": 2.51, "change": 1.05}, "qed": {"source": 0.44, "target": 0.44, "change": 0.0}, "drd2": {"source": 0.3, "target": 0.68, "change": 0.38}, "bbbp": {"source": 0.58, "target": 0.9, "change": 0.32}, "mu... | bbbp+drd2+plogp | OCCNCCN=C1CC(c2ccc(Cl)cc2Cl)Cc2nc3ccc(Cl)cc3c(O)c21 | CN(C)CCCN=C1CC(c2ccc(Cl)cc2Cl)Cc2nc3ccc(Cl)cc3c(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": 0.68,
"change": 0.38
},
"bbbp": {
"source": 0.58,
"target": 0.9,
"change": 0.32
},
"mutagenicity": {... | 2 | train | seen | CN(C)CCCN=C1CC(c2ccc(Cl)cc2Cl)Cc2nc3ccc(Cl)cc3c(O)c21 | bbbp+drd2+plogp |
mumoinstruct:train:716c21203ddccf65 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC(=O)N1CCN(c2ccc(N3CC(Cn4ccnn4)OC3=O)cc2F)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penali... | <SMILES> Cc1ccc(CN2CCN(c3ccc(N4CC(Cn5ccnn5)OC4=O)cc3F)CC2)s1 </SMILES> | {"source_smiles": "CC(=O)NCC(=O)N1CCN(c2ccc(N3CC(Cn4ccnn4)OC3=O)cc2F)CC1", "properties": {"plogp": {"source": -1.52, "target": 0.47, "change": 1.99}, "qed": {"source": 0.68, "target": 0.57, "change": -0.11}, "drd2": {"source": 0.0, "target": 0.23, "change": 0.23}, "bbbp": {"source": 0.37, "target": 0.79, "change": 0.42... | bbbp+drd2+plogp | CC(=O)NCC(=O)N1CCN(c2ccc(N3CC(Cn4ccnn4)OC3=O)cc2F)CC1 | Cc1ccc(CN2CCN(c3ccc(N4CC(Cn5ccnn5)OC4=O)cc3F)CC2)s1 | {
"plogp": {
"source": -1.52,
"target": 0.47,
"change": 1.99
},
"qed": {
"source": 0.68,
"target": 0.57,
"change": -0.11
},
"drd2": {
"source": 0,
"target": 0.23,
"change": 0.23
},
"bbbp": {
"source": 0.37,
"target": 0.79,
"change": 0.42
},
"mutagenicity... | 0 | train | seen | Cc1ccc(CN2CCN(c3ccc(N4CC(Cn5ccnn5)OC4=O)cc3F)CC2)s1 | bbbp+drd2+plogp |
mumoinstruct:train:1f1441df05d9f9ec | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(CCC=C1c2ccccc2CC(O)c2ccccc21)C1OC(C(=O)O)C(O)C(O)C1O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pena... | <SMILES> CN(C)CCC=C1c2ccccc2CC(O)c2ccccc21 </SMILES> | {"source_smiles": "CN(CCC=C1c2ccccc2CC(O)c2ccccc21)C1OC(C(=O)O)C(O)C(O)C1O", "properties": {"plogp": {"source": -5.93, "target": -2.28, "change": 3.65}, "qed": {"source": 0.45, "target": 0.93, "change": 0.48}, "drd2": {"source": 0.04, "target": 0.58, "change": 0.54}, "bbbp": {"source": 0.32, "target": 0.99, "change": 0... | bbbp+drd2+plogp | CN(CCC=C1c2ccccc2CC(O)c2ccccc21)C1OC(C(=O)O)C(O)C(O)C1O | CN(C)CCC=C1c2ccccc2CC(O)c2ccccc21 | {
"plogp": {
"source": -5.93,
"target": -2.28,
"change": 3.65
},
"qed": {
"source": 0.45,
"target": 0.93,
"change": 0.48
},
"drd2": {
"source": 0.04,
"target": 0.58,
"change": 0.54
},
"bbbp": {
"source": 0.32,
"target": 0.99,
"change": 0.67
},
"mutagenic... | 1 | train | seen | CN(C)CCC=C1c2ccccc2CC(O)c2ccccc21 | bbbp+drd2+plogp |
mumoinstruct:train:e67f60e3d728c31d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=Cc1ccc(N2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized... | <SMILES> CC(C)(C)c1ccc(N2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 </SMILES> | {"source_smiles": "O=Cc1ccc(N2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1", "properties": {"plogp": {"source": -0.14, "target": 0.93, "change": 1.07}, "qed": {"source": 0.58, "target": 0.62, "change": 0.04}, "drd2": {"source": 0.21, "target": 0.56, "change": 0.35}, "bbbp": {"source": 0.53, "target": 0.82, "change": 0.29}, ... | bbbp+drd2+plogp | O=Cc1ccc(N2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 | CC(C)(C)c1ccc(N2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 | {
"plogp": {
"source": -0.14,
"target": 0.93,
"change": 1.07
},
"qed": {
"source": 0.58,
"target": 0.62,
"change": 0.04
},
"drd2": {
"source": 0.21,
"target": 0.56,
"change": 0.35
},
"bbbp": {
"source": 0.53,
"target": 0.82,
"change": 0.29
},
"mutagenici... | 5 | train | seen | CC(C)(C)c1ccc(N2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:7a58618a5c4c5d72 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)Cc1ccc(COCCN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penal... | <SMILES> Clc1ccc(C(c2ccccc2)N2CCN(CCOCc3ccc4ccccc4c3)CC2)cc1 </SMILES> | {"source_smiles": "O=C(O)Cc1ccc(COCCN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1", "properties": {"plogp": {"source": 2.42, "target": 3.51, "change": 1.09}, "qed": {"source": 0.42, "target": 0.28, "change": -0.14}, "drd2": {"source": 0.29, "target": 0.73, "change": 0.44}, "bbbp": {"source": 0.54, "target": 0.96, "change": 0.4... | bbbp+drd2+plogp | O=C(O)Cc1ccc(COCCN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1 | Clc1ccc(C(c2ccccc2)N2CCN(CCOCc3ccc4ccccc4c3)CC2)cc1 | {
"plogp": {
"source": 2.42,
"target": 3.51,
"change": 1.09
},
"qed": {
"source": 0.42,
"target": 0.28,
"change": -0.14
},
"drd2": {
"source": 0.29,
"target": 0.73,
"change": 0.44
},
"bbbp": {
"source": 0.54,
"target": 0.96,
"change": 0.42
},
"mutagenici... | 5 | train | seen | Clc1ccc(C(c2ccccc2)N2CCN(CCOCc3ccc4ccccc4c3)CC2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:4b50b4a42196b0d5 | 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)c1cc2ccccc2[nH]1 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -19.42, "change": 2.18}, "qed": {"source": 0.34, "target": 0.46, "change": 0.12}, "drd2": {"source": 0.06, "target": 0.82, "change": 0.76}, "bbbp": {"source": 0.52, "target": 0.84, "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)c1cc2ccccc2[nH]1 | {
"plogp": {
"source": -21.6,
"target": -19.42,
"change": 2.18
},
"qed": {
"source": 0.34,
"target": 0.46,
"change": 0.12
},
"drd2": {
"source": 0.06,
"target": 0.82,
"change": 0.76
},
"bbbp": {
"source": 0.52,
"target": 0.84,
"change": 0.32
},
"mutageni... | 5 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1cc2ccccc2[nH]1 | bbbp+drd2+plogp |
mumoinstruct:train:6fd234fd8d722766 | 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)N(C)C3CCN(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": 0.94, "change": 1.76}, "qed": {"source": 0.61, "target": 0.59, "change": -0.02}, "drd2": {"source": 0.01, "target": 0.23, "change": 0.22}, "bbbp": {"source": 0.44, "target": 0.82, "change": 0... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N(C)C3CCN(C)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.82,
"target": 0.94,
"change": 1.76
},
"qed": {
"source": 0.61,
"target": 0.59,
"change": -0.02
},
"drd2": {
"source": 0.01,
"target": 0.23,
"change": 0.22
},
"bbbp": {
"source": 0.44,
"target": 0.82,
"change": 0.38
},
"mutagenic... | 5 | train | seen | CCc1ncnc(-c2ccc(C(=O)N(C)C3CCN(C)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:faee11d6d15e2d2b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized... | <SMILES> COc1cc(Br)c(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)cc1OC </SMILES> | {"source_smiles": "CC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1", "properties": {"plogp": {"source": 0.54, "target": 1.98, "change": 1.44}, "qed": {"source": 0.89, "target": 0.46, "change": -0.43}, "drd2": {"source": 0.0, "target": 0.33, "change": 0.33}, "bbbp": {"source": 0.48, "target": 0.7, "change": 0.22}, "m... | bbbp+drd2+plogp | CC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | COc1cc(Br)c(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)cc1OC | {
"plogp": {
"source": 0.54,
"target": 1.98,
"change": 1.44
},
"qed": {
"source": 0.89,
"target": 0.46,
"change": -0.43
},
"drd2": {
"source": 0,
"target": 0.33,
"change": 0.33
},
"bbbp": {
"source": 0.48,
"target": 0.7,
"change": 0.22
},
"mutagenicity":... | 2 | train | seen | COc1cc(Br)c(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)cc1OC | bbbp+drd2+plogp |
mumoinstruct:train:25133bd92fd12f30 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1c(Nc2c(C#N)cncc2C=Cc2ccc(CN3CCN(CCO)CC3)cc2)ccc2[nH]ccc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient ... | <SMILES> Cc1c(Nc2c(C#N)cncc2C=CCCN2CCC(c3ccccc3)CC2)ccc2[nH]ccc12 </SMILES> | {"source_smiles": "Cc1c(Nc2c(C#N)cncc2C=Cc2ccc(CN3CCN(CCO)CC3)cc2)ccc2[nH]ccc12", "properties": {"plogp": {"source": 2.07, "target": 3.42, "change": 1.35}, "qed": {"source": 0.33, "target": 0.32, "change": -0.01}, "drd2": {"source": 0.1, "target": 0.75, "change": 0.65}, "bbbp": {"source": 0.45, "target": 0.89, "change"... | bbbp+drd2+plogp | Cc1c(Nc2c(C#N)cncc2C=Cc2ccc(CN3CCN(CCO)CC3)cc2)ccc2[nH]ccc12 | Cc1c(Nc2c(C#N)cncc2C=CCCN2CCC(c3ccccc3)CC2)ccc2[nH]ccc12 | {
"plogp": {
"source": 2.07,
"target": 3.42,
"change": 1.35
},
"qed": {
"source": 0.33,
"target": 0.32,
"change": -0.01
},
"drd2": {
"source": 0.1,
"target": 0.75,
"change": 0.65
},
"bbbp": {
"source": 0.45,
"target": 0.89,
"change": 0.44
},
"mutagenicit... | 2 | train | seen | Cc1c(Nc2c(C#N)cncc2C=CCCN2CCC(c3ccccc3)CC2)ccc2[nH]ccc12 | bbbp+drd2+plogp |
mumoinstruct:train:71b69efabbe47d6c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)CNCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
... | <SMILES> Clc1ccc2c(NCCCN3CCN(c4ccccc4)CC3)ccnc2c1 </SMILES> | {"source_smiles": "O=C(O)CNCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1", "properties": {"plogp": {"source": 0.98, "target": 2.84, "change": 1.86}, "qed": {"source": 0.48, "target": 0.64, "change": 0.16}, "drd2": {"source": 0.22, "target": 0.99, "change": 0.77}, "bbbp": {"source": 0.73, "target": 0.99, "change": 0.26}, "mutagen... | bbbp+drd2+plogp | O=C(O)CNCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1 | Clc1ccc2c(NCCCN3CCN(c4ccccc4)CC3)ccnc2c1 | {
"plogp": {
"source": 0.98,
"target": 2.84,
"change": 1.86
},
"qed": {
"source": 0.48,
"target": 0.64,
"change": 0.16
},
"drd2": {
"source": 0.22,
"target": 0.99,
"change": 0.77
},
"bbbp": {
"source": 0.73,
"target": 0.99,
"change": 0.26
},
"mutagenicit... | 0 | train | seen | Clc1ccc2c(NCCCN3CCN(c4ccccc4)CC3)ccnc2c1 | bbbp+drd2+plogp |
mumoinstruct:train:e8f069462f95063e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)N1CCc2cc(-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 (pen... | <SMILES> CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)cc2)CC1 </SMILES> | {"source_smiles": "CC(=O)N1CCc2cc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)ccc21", "properties": {"plogp": {"source": -0.51, "target": 0.49, "change": 1.0}, "qed": {"source": 0.7, "target": 0.65, "change": -0.05}, "drd2": {"source": 0.01, "target": 0.58, "change": 0.57}, "bbbp": {"source": 0.61, "target": 0.83, "change": 0.... | bbbp+drd2+plogp | CC(=O)N1CCc2cc(-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": -0.51,
"target": 0.49,
"change": 1
},
"qed": {
"source": 0.7,
"target": 0.65,
"change": -0.05
},
"drd2": {
"source": 0.01,
"target": 0.58,
"change": 0.57
},
"bbbp": {
"source": 0.61,
"target": 0.83,
"change": 0.22
},
"mutagenicity"... | 1 | train | seen | CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)cc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:18fadb2c55c26583 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(NC)C(NC)C3)c(F)c21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalize... | <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)c(F)c21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(NC)C(NC)C3)c(F)c21", "properties": {"plogp": {"source": -1.59, "target": 1.58, "change": 3.17}, "qed": {"source": 0.72, "target": 0.68, "change": -0.04}, "drd2": {"source": 0.05, "target": 0.74, "change": 0.69}, "bbbp": {"source": 0.21, "target": 0.52, "change": 0.31}... | bbbp+drd2+plogp | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(NC)C(NC)C3)c(F)c21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)c(F)c21 | {
"plogp": {
"source": -1.59,
"target": 1.58,
"change": 3.17
},
"qed": {
"source": 0.72,
"target": 0.68,
"change": -0.04
},
"drd2": {
"source": 0.05,
"target": 0.74,
"change": 0.69
},
"bbbp": {
"source": 0.21,
"target": 0.52,
"change": 0.31
},
"mutagenic... | 0 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)c(F)c21 | bbbp+drd2+plogp |
mumoinstruct:train:12efc9ba342557f3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(CCNC2CC[NH+](C)CC2)cc1OC </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your respon... | <SMILES> COc1ccc(CCNC2CCN(C)CC2)cc1OC </SMILES> | {"source_smiles": "COc1ccc(CCNC2CC[NH+](C)CC2)cc1OC", "properties": {"plogp": {"source": -1.31, "target": 1.19, "change": 2.5}, "qed": {"source": 0.8, "target": 0.86, "change": 0.06}, "drd2": {"source": 0.05, "target": 0.33, "change": 0.28}, "bbbp": {"source": 0.66, "target": 0.97, "change": 0.31}, "mutagenicity": {"so... | bbbp+drd2+plogp | COc1ccc(CCNC2CC[NH+](C)CC2)cc1OC | COc1ccc(CCNC2CCN(C)CC2)cc1OC | {
"plogp": {
"source": -1.31,
"target": 1.19,
"change": 2.5
},
"qed": {
"source": 0.8,
"target": 0.86,
"change": 0.06
},
"drd2": {
"source": 0.05,
"target": 0.33,
"change": 0.28
},
"bbbp": {
"source": 0.66,
"target": 0.97,
"change": 0.31
},
"mutagenicity... | 0 | train | seen | COc1ccc(CCNC2CCN(C)CC2)cc1OC | bbbp+drd2+plogp |
mumoinstruct:train:d587b0561ec2e112 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1cc(NC(=O)NC(C)C(O)CN(CCCc2ccc(F)cc2)S(C)(=O)=O)cc(-c2nnnn2C)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffi... | <SMILES> CCc1cc(NC(=O)NC(C)C(O)CN(CCCc2ccc(F)cc2)CC2CC2)cc(-c2nnnn2C)c1 </SMILES> | {"source_smiles": "CCc1cc(NC(=O)NC(C)C(O)CN(CCCc2ccc(F)cc2)S(C)(=O)=O)cc(-c2nnnn2C)c1", "properties": {"plogp": {"source": -0.54, "target": 0.48, "change": 1.02}, "qed": {"source": 0.32, "target": 0.31, "change": -0.01}, "drd2": {"source": 0.01, "target": 0.24, "change": 0.23}, "bbbp": {"source": 0.52, "target": 0.81, ... | bbbp+drd2+plogp | CCc1cc(NC(=O)NC(C)C(O)CN(CCCc2ccc(F)cc2)S(C)(=O)=O)cc(-c2nnnn2C)c1 | CCc1cc(NC(=O)NC(C)C(O)CN(CCCc2ccc(F)cc2)CC2CC2)cc(-c2nnnn2C)c1 | {
"plogp": {
"source": -0.54,
"target": 0.48,
"change": 1.02
},
"qed": {
"source": 0.32,
"target": 0.31,
"change": -0.01
},
"drd2": {
"source": 0.01,
"target": 0.24,
"change": 0.23
},
"bbbp": {
"source": 0.52,
"target": 0.81,
"change": 0.29
},
"mutagenic... | 4 | train | seen | CCc1cc(NC(=O)NC(C)C(O)CN(CCCc2ccc(F)cc2)CC2CC2)cc(-c2nnnn2C)c1 | bbbp+drd2+plogp |
mumoinstruct:train:763d66efd4ff5737 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(=O)C(CO)NC(=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 co... | <SMILES> CN1CCC(NC(=NS(=O)(=O)c2ccc(Cl)cc2)N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)CC1 </SMILES> | {"source_smiles": "NC(=O)C(CO)NC(=NS(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1", "properties": {"plogp": {"source": -0.04, "target": 1.88, "change": 1.92}, "qed": {"source": 0.3, "target": 0.34, "change": 0.04}, "drd2": {"source": 0.01, "target": 0.31, "change": 0.3}, "bbbp": {"source": 0.06, "target": 0.28,... | bbbp+drd2+plogp | NC(=O)C(CO)NC(=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": -0.04,
"target": 1.88,
"change": 1.92
},
"qed": {
"source": 0.3,
"target": 0.34,
"change": 0.04
},
"drd2": {
"source": 0.01,
"target": 0.31,
"change": 0.3
},
"bbbp": {
"source": 0.06,
"target": 0.28,
"change": 0.22
},
"mutagenicity... | 5 | train | seen | CN1CCC(NC(=NS(=O)(=O)c2ccc(Cl)cc2)N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:7e18cda5670e1fd4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=c1[nH]c2ccc(OCCO)cc2c2c1CCCN2 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your respons... | <SMILES> O=c1[nH]c2ccc(OCCN3CCC(c4ccccc4)CC3)cc2c2c1CCCN2 </SMILES> | {"source_smiles": "O=c1[nH]c2ccc(OCCO)cc2c2c1CCCN2", "properties": {"plogp": {"source": -0.02, "target": 2.03, "change": 2.05}, "qed": {"source": 0.78, "target": 0.67, "change": -0.11}, "drd2": {"source": 0.04, "target": 1.0, "change": 0.96}, "bbbp": {"source": 0.62, "target": 0.95, "change": 0.33}, "mutagenicity": {"s... | bbbp+drd2+plogp | O=c1[nH]c2ccc(OCCO)cc2c2c1CCCN2 | O=c1[nH]c2ccc(OCCN3CCC(c4ccccc4)CC3)cc2c2c1CCCN2 | {
"plogp": {
"source": -0.02,
"target": 2.03,
"change": 2.05
},
"qed": {
"source": 0.78,
"target": 0.67,
"change": -0.11
},
"drd2": {
"source": 0.04,
"target": 1,
"change": 0.96
},
"bbbp": {
"source": 0.62,
"target": 0.95,
"change": 0.33
},
"mutagenicity... | 4 | train | seen | O=c1[nH]c2ccc(OCCN3CCC(c4ccccc4)CC3)cc2c2c1CCCN2 | bbbp+drd2+plogp |
mumoinstruct:train:d9dd52d66590af46 | 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)c1ccccc1 </SMILES> | {"source_smiles": "O=C(O)CCN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1", "properties": {"plogp": {"source": 1.68, "target": 2.87, "change": 1.19}, "qed": {"source": 0.74, "target": 0.44, "change": -0.3}, "drd2": {"source": 0.01, "target": 0.42, "change": 0.41}, "bbbp": {"source": 0.71, "target": 0.93, "change": 0.22}, "mutagenici... | bbbp+drd2+plogp | O=C(O)CCN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1 | O=C(CCN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1)c1ccccc1 | {
"plogp": {
"source": 1.68,
"target": 2.87,
"change": 1.19
},
"qed": {
"source": 0.74,
"target": 0.44,
"change": -0.3
},
"drd2": {
"source": 0.01,
"target": 0.42,
"change": 0.41
},
"bbbp": {
"source": 0.71,
"target": 0.93,
"change": 0.22
},
"mutagenicit... | 4 | train | seen | O=C(CCN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1)c1ccccc1 | bbbp+drd2+plogp |
mumoinstruct:train:ea8e6450046ce831 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cc(CN2CCC(n3ccnc3)CC2)c2ccccn2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Y... | <SMILES> O=C(O)c1cc(CN2CCC(c3ccc(Br)cc3)CC2)c2ccccn2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cc(CN2CCC(n3ccnc3)CC2)c2ccccn2c1=O", "properties": {"plogp": {"source": 0.39, "target": 2.19, "change": 1.8}, "qed": {"source": 0.78, "target": 0.66, "change": -0.12}, "drd2": {"source": 0.12, "target": 0.51, "change": 0.39}, "bbbp": {"source": 0.56, "target": 0.81, "change": 0.25}, "mutageni... | bbbp+drd2+plogp | O=C(O)c1cc(CN2CCC(n3ccnc3)CC2)c2ccccn2c1=O | O=C(O)c1cc(CN2CCC(c3ccc(Br)cc3)CC2)c2ccccn2c1=O | {
"plogp": {
"source": 0.39,
"target": 2.19,
"change": 1.8
},
"qed": {
"source": 0.78,
"target": 0.66,
"change": -0.12
},
"drd2": {
"source": 0.12,
"target": 0.51,
"change": 0.39
},
"bbbp": {
"source": 0.56,
"target": 0.81,
"change": 0.25
},
"mutagenicit... | 5 | train | seen | O=C(O)c1cc(CN2CCC(c3ccc(Br)cc3)CC2)c2ccccn2c1=O | bbbp+drd2+plogp |
mumoinstruct:train:f42561cebc9843b7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NCC1CN(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 logP)... | <SMILES> CC(C)(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 </SMILES> | {"source_smiles": "NCC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1", "properties": {"plogp": {"source": 0.14, "target": 1.2, "change": 1.06}, "qed": {"source": 0.89, "target": 0.88, "change": -0.01}, "drd2": {"source": 0.02, "target": 0.24, "change": 0.22}, "bbbp": {"source": 0.38, "target": 0.7, "change": 0.32}, "mutagen... | bbbp+drd2+plogp | NCC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 | CC(C)(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | {
"plogp": {
"source": 0.14,
"target": 1.2,
"change": 1.06
},
"qed": {
"source": 0.89,
"target": 0.88,
"change": -0.01
},
"drd2": {
"source": 0.02,
"target": 0.24,
"change": 0.22
},
"bbbp": {
"source": 0.38,
"target": 0.7,
"change": 0.32
},
"mutagenicity... | 0 | train | seen | CC(C)(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:cbd24473f47a6851 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CC2CCC(C1)N2Cc1ccc2cc(F)ccc2c1)N1CCCN(C(=O)c2ccc(O)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffic... | <SMILES> O=C(NC1CC2CCC(C1)N2Cc1ccc2cc(F)ccc2c1)N1CCCN(Cc2c(Cl)cccc2Cl)CC1 </SMILES> | {"source_smiles": "O=C(NC1CC2CCC(C1)N2Cc1ccc2cc(F)ccc2c1)N1CCCN(C(=O)c2ccc(O)cc2)CC1", "properties": {"plogp": {"source": -2.8, "target": -1.51, "change": 1.29}, "qed": {"source": 0.51, "target": 0.37, "change": -0.14}, "drd2": {"source": 0.06, "target": 0.38, "change": 0.32}, "bbbp": {"source": 0.69, "target": 0.96, "... | bbbp+drd2+plogp | O=C(NC1CC2CCC(C1)N2Cc1ccc2cc(F)ccc2c1)N1CCCN(C(=O)c2ccc(O)cc2)CC1 | O=C(NC1CC2CCC(C1)N2Cc1ccc2cc(F)ccc2c1)N1CCCN(Cc2c(Cl)cccc2Cl)CC1 | {
"plogp": {
"source": -2.8,
"target": -1.51,
"change": 1.29
},
"qed": {
"source": 0.51,
"target": 0.37,
"change": -0.14
},
"drd2": {
"source": 0.06,
"target": 0.38,
"change": 0.32
},
"bbbp": {
"source": 0.69,
"target": 0.96,
"change": 0.27
},
"mutagenic... | 1 | train | seen | O=C(NC1CC2CCC(C1)N2Cc1ccc2cc(F)ccc2c1)N1CCCN(Cc2c(Cl)cccc2Cl)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:a1bcfda71f93b8d8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(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 partit... | <SMILES> CNc1nc(Nc2ccc(C(=O)NC3CCN(C)CC3)cc2OC)ncc1C(F)(F)F </SMILES> | {"source_smiles": "COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)NC(C)(C)CO3)n1", "properties": {"plogp": {"source": -1.84, "target": 1.29, "change": 3.13}, "qed": {"source": 0.35, "target": 0.64, "change": 0.29}, "drd2": {"source": 0.11, "target": 0.58, "change": 0.47}, "bbbp": {"source": 0.64, "target... | bbbp+drd2+plogp | COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)NC(C)(C)CO3)n1 | CNc1nc(Nc2ccc(C(=O)NC3CCN(C)CC3)cc2OC)ncc1C(F)(F)F | {
"plogp": {
"source": -1.84,
"target": 1.29,
"change": 3.13
},
"qed": {
"source": 0.35,
"target": 0.64,
"change": 0.29
},
"drd2": {
"source": 0.11,
"target": 0.58,
"change": 0.47
},
"bbbp": {
"source": 0.64,
"target": 0.87,
"change": 0.23
},
"mutagenici... | 5 | train | seen | CNc1nc(Nc2ccc(C(=O)NC3CCN(C)CC3)cc2OC)ncc1C(F)(F)F | bbbp+drd2+plogp |
mumoinstruct:train:7517a94be3b93af2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CC1OC(CO)C(O)C(O)C1O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coef... | <SMILES> O=C(CN(CCCl)CCCl)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "O=C(CC1OC(CO)C(O)C(O)C1O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -23.42, "target": -20.43, "change": 2.99}, "qed": {"source": 0.23, "target": 0.43, "change": 0.2}, "drd2": {"source": 0.03, "target": 0.29, "change": 0.26}, "bbbp": {"source": 0.32, "target": 0.8... | bbbp+drd2+plogp | O=C(CC1OC(CO)C(O)C(O)C1O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | O=C(CN(CCCl)CCCl)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -23.42,
"target": -20.43,
"change": 2.99
},
"qed": {
"source": 0.23,
"target": 0.43,
"change": 0.2
},
"drd2": {
"source": 0.03,
"target": 0.29,
"change": 0.26
},
"bbbp": {
"source": 0.32,
"target": 0.84,
"change": 0.52
},
"mutageni... | 1 | train | seen | O=C(CN(CCCl)CCCl)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | bbbp+drd2+plogp |
mumoinstruct:train:3fce98474627b454 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc2c(C(=O)NCC(O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition ... | <SMILES> O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(F)ccc12 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc2c(C(=O)NCC(O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1", "properties": {"plogp": {"source": -0.19, "target": 1.01, "change": 1.2}, "qed": {"source": 0.32, "target": 0.45, "change": 0.13}, "drd2": {"source": 0.39, "target": 0.91, "change": 0.52}, "bbbp": {"source": 0.26, "target": 0.... | bbbp+drd2+plogp | NS(=O)(=O)c1ccc2c(C(=O)NCC(O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1 | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(F)ccc12 | {
"plogp": {
"source": -0.19,
"target": 1.01,
"change": 1.2
},
"qed": {
"source": 0.32,
"target": 0.45,
"change": 0.13
},
"drd2": {
"source": 0.39,
"target": 0.91,
"change": 0.52
},
"bbbp": {
"source": 0.26,
"target": 0.6,
"change": 0.34
},
"mutagenicity... | 2 | train | seen | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(F)ccc12 | bbbp+drd2+plogp |
mumoinstruct:train:976fa7d975a8bd87 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1(O)CN(S(=O)(=O)c2ccc3c(C(=O)NCC(O)CN4CCC(Oc5ccc(Cl)c(Cl)c5)CC4)c[nH]c(=O)c3c2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water... | <SMILES> O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2c(F)cccc12 </SMILES> | {"source_smiles": "CC1(O)CN(S(=O)(=O)c2ccc3c(C(=O)NCC(O)CN4CCC(Oc5ccc(Cl)c(Cl)c5)CC4)c[nH]c(=O)c3c2)C1", "properties": {"plogp": {"source": -0.44, "target": 0.95, "change": 1.39}, "qed": {"source": 0.28, "target": 0.45, "change": 0.17}, "drd2": {"source": 0.19, "target": 0.88, "change": 0.69}, "bbbp": {"source": 0.17, ... | bbbp+drd2+plogp | CC1(O)CN(S(=O)(=O)c2ccc3c(C(=O)NCC(O)CN4CCC(Oc5ccc(Cl)c(Cl)c5)CC4)c[nH]c(=O)c3c2)C1 | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2c(F)cccc12 | {
"plogp": {
"source": -0.44,
"target": 0.95,
"change": 1.39
},
"qed": {
"source": 0.28,
"target": 0.45,
"change": 0.17
},
"drd2": {
"source": 0.19,
"target": 0.88,
"change": 0.69
},
"bbbp": {
"source": 0.17,
"target": 0.64,
"change": 0.47
},
"mutagenici... | 5 | train | seen | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2c(F)cccc12 | bbbp+drd2+plogp |
mumoinstruct:train:1143779110fdb0b1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2[nH]nnc2cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)... | <SMILES> CNc1cc(OC)c(C(=O)NCC2CN(Cc3ccccc3)CCO2)cc1Cl </SMILES> | {"source_smiles": "COc1cc2[nH]nnc2cc1C(=O)NCC1CN(Cc2ccccc2)CCO1", "properties": {"plogp": {"source": -0.35, "target": 1.04, "change": 1.39}, "qed": {"source": 0.67, "target": 0.74, "change": 0.07}, "drd2": {"source": 0.06, "target": 0.92, "change": 0.86}, "bbbp": {"source": 0.72, "target": 0.93, "change": 0.21}, "mutag... | bbbp+drd2+plogp | COc1cc2[nH]nnc2cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 | CNc1cc(OC)c(C(=O)NCC2CN(Cc3ccccc3)CCO2)cc1Cl | {
"plogp": {
"source": -0.35,
"target": 1.04,
"change": 1.39
},
"qed": {
"source": 0.67,
"target": 0.74,
"change": 0.07
},
"drd2": {
"source": 0.06,
"target": 0.92,
"change": 0.86
},
"bbbp": {
"source": 0.72,
"target": 0.93,
"change": 0.21
},
"mutagenici... | 4 | train | seen | CNc1cc(OC)c(C(=O)NCC2CN(Cc3ccccc3)CCO2)cc1Cl | bbbp+drd2+plogp |
mumoinstruct:train:a69d16a17650aa87 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N=C(N)NCCOCCOCCNC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (p... | <SMILES> O=C(CBr)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "N=C(N)NCCOCCOCCNC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -21.71, "target": -20.51, "change": 1.2}, "qed": {"source": 0.13, "target": 0.59, "change": 0.46}, "drd2": {"source": 0.04, "target": 0.5, "change": 0.46}, "bbbp": {"source": 0.48, "target": 0.91, "change"... | bbbp+drd2+plogp | N=C(N)NCCOCCOCCNC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | O=C(CBr)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -21.71,
"target": -20.51,
"change": 1.2
},
"qed": {
"source": 0.13,
"target": 0.59,
"change": 0.46
},
"drd2": {
"source": 0.04,
"target": 0.5,
"change": 0.46
},
"bbbp": {
"source": 0.48,
"target": 0.91,
"change": 0.43
},
"mutagenic... | 4 | train | seen | O=C(CBr)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | bbbp+drd2+plogp |
mumoinstruct:train:3ee0157a2297e5d7 | 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)N3CCC(N4CCN(C)CC4)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": 0.71, "change": 1.53}, "qed": {"source": 0.61, "target": 0.52, "change": -0.09}, "drd2": {"source": 0.01, "target": 0.39, "change": 0.38}, "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)N3CCC(N4CCN(C)CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.82,
"target": 0.71,
"change": 1.53
},
"qed": {
"source": 0.61,
"target": 0.52,
"change": -0.09
},
"drd2": {
"source": 0.01,
"target": 0.39,
"change": 0.38
},
"bbbp": {
"source": 0.44,
"target": 0.72,
"change": 0.28
},
"mutagenic... | 1 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCN(C)CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:da9a6420ccfe4c82 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C(=O)CNc1ccc(CNS(C)(=O)=O)cc1)C(CN1CCC(O)C1)c1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pena... | <SMILES> CN(C(=O)CNc1ccc(Cl)c(Cl)c1)C(CN1CCC(O)C1)c1ccccc1 </SMILES> | {"source_smiles": "CN(C(=O)CNc1ccc(CNS(C)(=O)=O)cc1)C(CN1CCC(O)C1)c1ccccc1", "properties": {"plogp": {"source": -0.69, "target": 1.05, "change": 1.74}, "qed": {"source": 0.5, "target": 0.72, "change": 0.22}, "drd2": {"source": 0.0, "target": 0.39, "change": 0.39}, "bbbp": {"source": 0.34, "target": 0.8, "change": 0.46}... | bbbp+drd2+plogp | CN(C(=O)CNc1ccc(CNS(C)(=O)=O)cc1)C(CN1CCC(O)C1)c1ccccc1 | CN(C(=O)CNc1ccc(Cl)c(Cl)c1)C(CN1CCC(O)C1)c1ccccc1 | {
"plogp": {
"source": -0.69,
"target": 1.05,
"change": 1.74
},
"qed": {
"source": 0.5,
"target": 0.72,
"change": 0.22
},
"drd2": {
"source": 0,
"target": 0.39,
"change": 0.39
},
"bbbp": {
"source": 0.34,
"target": 0.8,
"change": 0.46
},
"mutagenicity": ... | 5 | train | seen | CN(C(=O)CNc1ccc(Cl)c(Cl)c1)C(CN1CCC(O)C1)c1ccccc1 | bbbp+drd2+plogp |
mumoinstruct:train:6ff056207c1ed611 | 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(c5cc(F)c(Cl)cc5F)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": 1.69, "change": 1.6}, "qed": {"source": 0.47, "target": 0.34, "change": -0.13}, "drd2": {"source": 0.29, "target": 0.65, "change": 0.36}, "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(c5cc(F)c(Cl)cc5F)C4)CC3C(=O)O)c2c1 | {
"plogp": {
"source": 0.09,
"target": 1.69,
"change": 1.6
},
"qed": {
"source": 0.47,
"target": 0.34,
"change": -0.13
},
"drd2": {
"source": 0.29,
"target": 0.65,
"change": 0.36
},
"bbbp": {
"source": 0.62,
"target": 0.86,
"change": 0.24
},
"mutagenicit... | 4 | train | seen | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5cc(F)c(Cl)cc5F)C4)CC3C(=O)O)c2c1 | bbbp+drd2+plogp |
mumoinstruct:train:bd808c7cff71b376 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC12CCC3c4ccc(O)cc4CCC3C1CCC2(O)C#Cc1ccc(CO)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized lo... | <SMILES> CC12CCC3c4ccc(O)cc4CCC3C1CCC2(O)Cc1ccc(Br)cc1 </SMILES> | {"source_smiles": "CC12CCC3c4ccc(O)cc4CCC3C1CCC2(O)C#Cc1ccc(CO)cc1", "properties": {"plogp": {"source": 0.56, "target": 1.77, "change": 1.21}, "qed": {"source": 0.61, "target": 0.6, "change": -0.01}, "drd2": {"source": 0.13, "target": 0.53, "change": 0.4}, "bbbp": {"source": 0.28, "target": 0.59, "change": 0.31}, "muta... | bbbp+drd2+plogp | CC12CCC3c4ccc(O)cc4CCC3C1CCC2(O)C#Cc1ccc(CO)cc1 | CC12CCC3c4ccc(O)cc4CCC3C1CCC2(O)Cc1ccc(Br)cc1 | {
"plogp": {
"source": 0.56,
"target": 1.77,
"change": 1.21
},
"qed": {
"source": 0.61,
"target": 0.6,
"change": -0.01
},
"drd2": {
"source": 0.13,
"target": 0.53,
"change": 0.4
},
"bbbp": {
"source": 0.28,
"target": 0.59,
"change": 0.31
},
"mutagenicity... | 1 | train | seen | CC12CCC3c4ccc(O)cc4CCC3C1CCC2(O)Cc1ccc(Br)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:98e3b1e586ea231a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(CCCn1ncnn1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penaliz... | <SMILES> CC(CCCN(C)C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 </SMILES> | {"source_smiles": "CC(CCCn1ncnn1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1", "properties": {"plogp": {"source": 0.66, "target": 1.73, "change": 1.07}, "qed": {"source": 0.51, "target": 0.62, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.25, "change": 0.25}, "bbbp": {"source": 0.5, "target": 0.81, "change": 0.31}, "... | bbbp+drd2+plogp | CC(CCCn1ncnn1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 | CC(CCCN(C)C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 | {
"plogp": {
"source": 0.66,
"target": 1.73,
"change": 1.07
},
"qed": {
"source": 0.51,
"target": 0.62,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0.25,
"change": 0.25
},
"bbbp": {
"source": 0.5,
"target": 0.81,
"change": 0.31
},
"mutagenicity": ... | 2 | train | seen | CC(CCCN(C)C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:77233d1f7730ce9c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCC2(CC1)NCNC2=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficie... | <SMILES> CN(C)CCN1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 </SMILES> | {"source_smiles": "O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCC2(CC1)NCNC2=O", "properties": {"plogp": {"source": -0.77, "target": 0.77, "change": 1.54}, "qed": {"source": 0.52, "target": 0.57, "change": 0.05}, "drd2": {"source": 0.03, "target": 0.61, "change": 0.58}, "bbbp": {"source": 0.63, "target": 0.85, "cha... | bbbp+drd2+plogp | O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCC2(CC1)NCNC2=O | CN(C)CCN1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 | {
"plogp": {
"source": -0.77,
"target": 0.77,
"change": 1.54
},
"qed": {
"source": 0.52,
"target": 0.57,
"change": 0.05
},
"drd2": {
"source": 0.03,
"target": 0.61,
"change": 0.58
},
"bbbp": {
"source": 0.63,
"target": 0.85,
"change": 0.22
},
"mutagenici... | 5 | train | seen | CN(C)CCN1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:86824bf95e742912 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(N)nc(CC2CNCC2NCCCO)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your response sh... | <SMILES> Cc1cc(N)nc(CC2CNCC2NCCNCc2ccc(Cl)c(Cl)c2)c1 </SMILES> | {"source_smiles": "Cc1cc(N)nc(CC2CNCC2NCCCO)c1", "properties": {"plogp": {"source": -2.15, "target": -0.1, "change": 2.05}, "qed": {"source": 0.55, "target": 0.51, "change": -0.04}, "drd2": {"source": 0.07, "target": 0.35, "change": 0.28}, "bbbp": {"source": 0.67, "target": 0.88, "change": 0.21}, "mutagenicity": {"sour... | bbbp+drd2+plogp | Cc1cc(N)nc(CC2CNCC2NCCCO)c1 | Cc1cc(N)nc(CC2CNCC2NCCNCc2ccc(Cl)c(Cl)c2)c1 | {
"plogp": {
"source": -2.15,
"target": -0.1,
"change": 2.05
},
"qed": {
"source": 0.55,
"target": 0.51,
"change": -0.04
},
"drd2": {
"source": 0.07,
"target": 0.35,
"change": 0.28
},
"bbbp": {
"source": 0.67,
"target": 0.88,
"change": 0.21
},
"mutagenic... | 2 | train | seen | Cc1cc(N)nc(CC2CNCC2NCCNCc2ccc(Cl)c(Cl)c2)c1 | bbbp+drd2+plogp |
mumoinstruct:train:3484378778655e88 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN(CCO)CCO </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized log... | <SMILES> COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 </SMILES> | {"source_smiles": "COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN(CCO)CCO", "properties": {"plogp": {"source": 1.1, "target": 2.3, "change": 1.2}, "qed": {"source": 0.41, "target": 0.52, "change": 0.11}, "drd2": {"source": 0.15, "target": 0.36, "change": 0.21}, "bbbp": {"source": 0.59, "target": 0.89, "change": 0.3}, "mutageni... | bbbp+drd2+plogp | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN(CCO)CCO | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 | {
"plogp": {
"source": 1.1,
"target": 2.3,
"change": 1.2
},
"qed": {
"source": 0.41,
"target": 0.52,
"change": 0.11
},
"drd2": {
"source": 0.15,
"target": 0.36,
"change": 0.21
},
"bbbp": {
"source": 0.59,
"target": 0.89,
"change": 0.3
},
"mutagenicity": ... | 4 | train | seen | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 | bbbp+drd2+plogp |
mumoinstruct:train:f71b6420a0232c4f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NCCc1ccc(O)c2c1CC(=O)N2 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your response should... | <SMILES> CCCN(CCC)CCc1ccc(O)c2c1CC(=O)N2 </SMILES> | {"source_smiles": "NCCc1ccc(O)c2c1CC(=O)N2", "properties": {"plogp": {"source": -0.81, "target": 0.73, "change": 1.54}, "qed": {"source": 0.59, "target": 0.75, "change": 0.16}, "drd2": {"source": 0.21, "target": 0.97, "change": 0.76}, "bbbp": {"source": 0.71, "target": 0.96, "change": 0.25}, "mutagenicity": {"source": ... | bbbp+drd2+plogp | NCCc1ccc(O)c2c1CC(=O)N2 | CCCN(CCC)CCc1ccc(O)c2c1CC(=O)N2 | {
"plogp": {
"source": -0.81,
"target": 0.73,
"change": 1.54
},
"qed": {
"source": 0.59,
"target": 0.75,
"change": 0.16
},
"drd2": {
"source": 0.21,
"target": 0.97,
"change": 0.76
},
"bbbp": {
"source": 0.71,
"target": 0.96,
"change": 0.25
},
"mutagenici... | 1 | train | seen | CCCN(CCC)CCc1ccc(O)c2c1CC(=O)N2 | bbbp+drd2+plogp |
mumoinstruct:train:3d7bde85f04459f0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CC4(CNC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (p... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CC4(CNC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.55, "target": 1.15, "change": 1.7}, "qed": {"source": 0.6, "target": 0.57, "change": -0.03}, "drd2": {"source": 0.06, "target": 0.46, "change": 0.4}, "bbbp": {"source": 0.43, "target": 0.84, "change": 0... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC4(CNC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.55,
"target": 1.15,
"change": 1.7
},
"qed": {
"source": 0.6,
"target": 0.57,
"change": -0.03
},
"drd2": {
"source": 0.06,
"target": 0.46,
"change": 0.4
},
"bbbp": {
"source": 0.43,
"target": 0.84,
"change": 0.41
},
"mutagenicity... | 0 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:9ec43003d7292b5a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCC4(CNC4)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)N3CCC4(CNC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.29, "target": 0.9, "change": 1.19}, "qed": {"source": 0.59, "target": 0.59, "change": 0.0}, "drd2": {"source": 0.07, "target": 0.46, "change": 0.39}, "bbbp": {"source": 0.46, "target": 0.83, "change": ... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CCC4(CNC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.29,
"target": 0.9,
"change": 1.19
},
"qed": {
"source": 0.59,
"target": 0.59,
"change": 0
},
"drd2": {
"source": 0.07,
"target": 0.46,
"change": 0.39
},
"bbbp": {
"source": 0.46,
"target": 0.83,
"change": 0.37
},
"mutagenicity":... | 2 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:55d8ce052cccf8b5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)CCN3CCN(CCO)CC3)c2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition co... | <SMILES> CCN(CC)CCC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)c1 </SMILES> | {"source_smiles": "COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)CCN3CCN(CCO)CC3)c2)n1", "properties": {"plogp": {"source": 1.12, "target": 2.45, "change": 1.33}, "qed": {"source": 0.28, "target": 0.31, "change": 0.03}, "drd2": {"source": 0.2, "target": 0.49, "change": 0.29}, "bbbp": {"source": 0.25, "target": 0.56,... | bbbp+drd2+plogp | COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)CCN3CCN(CCO)CC3)c2)n1 | CCN(CC)CCC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)c1 | {
"plogp": {
"source": 1.12,
"target": 2.45,
"change": 1.33
},
"qed": {
"source": 0.28,
"target": 0.31,
"change": 0.03
},
"drd2": {
"source": 0.2,
"target": 0.49,
"change": 0.29
},
"bbbp": {
"source": 0.25,
"target": 0.56,
"change": 0.31
},
"mutagenicity... | 2 | train | seen | CCN(CC)CCC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)c1 | bbbp+drd2+plogp |
mumoinstruct:train:a8392d516ccaf1de | 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)NC3CCCN(C)C3)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": 0.67, "change": 1.12}, "qed": {"source": 0.59, "target": 0.56, "change": -0.03}, "drd2": {"source": 0.01, "target": 0.25, "change": 0.24}, "bbbp": {"source": 0.34, "target": 0.63, "change": ... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)NC3CCCN(C)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.45,
"target": 0.67,
"change": 1.12
},
"qed": {
"source": 0.59,
"target": 0.56,
"change": -0.03
},
"drd2": {
"source": 0.01,
"target": 0.25,
"change": 0.24
},
"bbbp": {
"source": 0.34,
"target": 0.63,
"change": 0.29
},
"mutagenic... | 1 | train | seen | CCc1ncnc(-c2ccc(C(=O)NC3CCCN(C)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:16d475a1c9e7cf12 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OC1CCC(n2nnc3cnc4[nH]ccc4c32)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your respon... | <SMILES> c1ccc(CN2CCC(n3nnc4cnc5[nH]ccc5c43)CC2)cc1 </SMILES> | {"source_smiles": "OC1CCC(n2nnc3cnc4[nH]ccc4c32)CC1", "properties": {"plogp": {"source": -0.09, "target": 1.31, "change": 1.4}, "qed": {"source": 0.7, "target": 0.63, "change": -0.07}, "drd2": {"source": 0.04, "target": 0.6, "change": 0.56}, "bbbp": {"source": 0.43, "target": 0.91, "change": 0.48}, "mutagenicity": {"so... | bbbp+drd2+plogp | OC1CCC(n2nnc3cnc4[nH]ccc4c32)CC1 | c1ccc(CN2CCC(n3nnc4cnc5[nH]ccc5c43)CC2)cc1 | {
"plogp": {
"source": -0.09,
"target": 1.31,
"change": 1.4
},
"qed": {
"source": 0.7,
"target": 0.63,
"change": -0.07
},
"drd2": {
"source": 0.04,
"target": 0.6,
"change": 0.56
},
"bbbp": {
"source": 0.43,
"target": 0.91,
"change": 0.48
},
"mutagenicity... | 4 | train | seen | c1ccc(CN2CCC(n3nnc4cnc5[nH]ccc5c43)CC2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:5234e9eb633f899f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Clc1ccc2c(N3CCN(c4ccnc5cc(Cl)ccc45)CCN(c4ccnc5cc(Cl)ccc45)CC3)ccnc2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coe... | <SMILES> Clc1ccc2c(N3CCN(Cc4ccccc4)CC3)ccnc2c1 </SMILES> | {"source_smiles": "Clc1ccc2c(N3CCN(c4ccnc5cc(Cl)ccc45)CCN(c4ccnc5cc(Cl)ccc45)CC3)ccnc2c1", "properties": {"plogp": {"source": -6.11, "target": 2.83, "change": 8.94}, "qed": {"source": 0.2, "target": 0.71, "change": 0.51}, "drd2": {"source": 0.03, "target": 0.99, "change": 0.96}, "bbbp": {"source": 0.63, "target": 0.99,... | bbbp+drd2+plogp | Clc1ccc2c(N3CCN(c4ccnc5cc(Cl)ccc45)CCN(c4ccnc5cc(Cl)ccc45)CC3)ccnc2c1 | Clc1ccc2c(N3CCN(Cc4ccccc4)CC3)ccnc2c1 | {
"plogp": {
"source": -6.11,
"target": 2.83,
"change": 8.94
},
"qed": {
"source": 0.2,
"target": 0.71,
"change": 0.51
},
"drd2": {
"source": 0.03,
"target": 0.99,
"change": 0.96
},
"bbbp": {
"source": 0.63,
"target": 0.99,
"change": 0.36
},
"mutagenicit... | 2 | train | seen | Clc1ccc2c(N3CCN(Cc4ccccc4)CC3)ccnc2c1 | bbbp+drd2+plogp |
mumoinstruct:train:05a950e42aee12b8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCC4(CNC4)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(C(CC)CC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCC4(CNC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.29, "target": 1.48, "change": 1.77}, "qed": {"source": 0.59, "target": 0.51, "change": -0.08}, "drd2": {"source": 0.07, "target": 0.4, "change": 0.33}, "bbbp": {"source": 0.46, "target": 0.72, "change"... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CCC4(CNC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(C(CC)CC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.29,
"target": 1.48,
"change": 1.77
},
"qed": {
"source": 0.59,
"target": 0.51,
"change": -0.08
},
"drd2": {
"source": 0.07,
"target": 0.4,
"change": 0.33
},
"bbbp": {
"source": 0.46,
"target": 0.72,
"change": 0.26
},
"mutagenici... | 5 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C(CC)CC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:198215e0c50652f4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NCCNC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
You... | <SMILES> OC(CNCCOc1ccc(F)cc1)COc1ccccc1 </SMILES> | {"source_smiles": "NCCNC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1", "properties": {"plogp": {"source": -0.52, "target": 1.03, "change": 1.55}, "qed": {"source": 0.34, "target": 0.7, "change": 0.36}, "drd2": {"source": 0.37, "target": 0.85, "change": 0.48}, "bbbp": {"source": 0.31, "target": 0.8, "change": 0.49}, "mutagenicit... | bbbp+drd2+plogp | NCCNC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1 | OC(CNCCOc1ccc(F)cc1)COc1ccccc1 | {
"plogp": {
"source": -0.52,
"target": 1.03,
"change": 1.55
},
"qed": {
"source": 0.34,
"target": 0.7,
"change": 0.36
},
"drd2": {
"source": 0.37,
"target": 0.85,
"change": 0.48
},
"bbbp": {
"source": 0.31,
"target": 0.8,
"change": 0.49
},
"mutagenicity... | 1 | train | seen | OC(CNCCOc1ccc(F)cc1)COc1ccccc1 | bbbp+drd2+plogp |
mumoinstruct:train:c1cd9ddd6fc054a4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your resp... | <SMILES> OC(CN1CCN(Cc2ccc(Br)cc2F)CC1)(Cn1cncn1)c1ccc(F)cc1F </SMILES> | {"source_smiles": "OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F", "properties": {"plogp": {"source": -0.69, "target": 0.58, "change": 1.27}, "qed": {"source": 0.75, "target": 0.53, "change": -0.22}, "drd2": {"source": 0.01, "target": 0.26, "change": 0.25}, "bbbp": {"source": 0.67, "target": 0.9, "change": 0.23}, "mutagenicity": ... | bbbp+drd2+plogp | OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F | OC(CN1CCN(Cc2ccc(Br)cc2F)CC1)(Cn1cncn1)c1ccc(F)cc1F | {
"plogp": {
"source": -0.69,
"target": 0.58,
"change": 1.27
},
"qed": {
"source": 0.75,
"target": 0.53,
"change": -0.22
},
"drd2": {
"source": 0.01,
"target": 0.26,
"change": 0.25
},
"bbbp": {
"source": 0.67,
"target": 0.9,
"change": 0.23
},
"mutagenici... | 5 | train | seen | OC(CN1CCN(Cc2ccc(Br)cc2F)CC1)(Cn1cncn1)c1ccc(F)cc1F | bbbp+drd2+plogp |
mumoinstruct:train:5b8c676fe4bb6945 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=c1c(-c2ccc(O)cc2)coc2cc(OCCCO)cc(O)c12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
You... | <SMILES> CCCN(CCC)CCOc1cc(O)c2c(=O)c(-c3ccc(O)cc3)coc2c1 </SMILES> | {"source_smiles": "O=c1c(-c2ccc(O)cc2)coc2cc(OCCCO)cc(O)c12", "properties": {"plogp": {"source": 1.12, "target": 2.14, "change": 1.02}, "qed": {"source": 0.62, "target": 0.56, "change": -0.06}, "drd2": {"source": 0.0, "target": 0.27, "change": 0.27}, "bbbp": {"source": 0.13, "target": 0.64, "change": 0.51}, "mutagenici... | bbbp+drd2+plogp | O=c1c(-c2ccc(O)cc2)coc2cc(OCCCO)cc(O)c12 | CCCN(CCC)CCOc1cc(O)c2c(=O)c(-c3ccc(O)cc3)coc2c1 | {
"plogp": {
"source": 1.12,
"target": 2.14,
"change": 1.02
},
"qed": {
"source": 0.62,
"target": 0.56,
"change": -0.06
},
"drd2": {
"source": 0,
"target": 0.27,
"change": 0.27
},
"bbbp": {
"source": 0.13,
"target": 0.64,
"change": 0.51
},
"mutagenicity"... | 1 | train | seen | CCCN(CCC)CCOc1cc(O)c2c(=O)c(-c3ccc(O)cc3)coc2c1 | bbbp+drd2+plogp |
mumoinstruct:train:cc83bc180efada41 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(c4ncccn4)CC3)c(F)cc2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penaliz... | <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccc(CN5CCN(c6ccccc6F)CC5)cc4)CC3)c(F)cc2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cn(C2CC2)c2cc(N3CCN(c4ncccn4)CC3)c(F)cc2c1=O", "properties": {"plogp": {"source": 0.71, "target": 2.36, "change": 1.65}, "qed": {"source": 0.71, "target": 0.3, "change": -0.41}, "drd2": {"source": 0.03, "target": 0.25, "change": 0.22}, "bbbp": {"source": 0.33, "target": 0.7, "change": 0.37}, ... | bbbp+drd2+plogp | O=C(O)c1cn(C2CC2)c2cc(N3CCN(c4ncccn4)CC3)c(F)cc2c1=O | O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccc(CN5CCN(c6ccccc6F)CC5)cc4)CC3)c(F)cc2c1=O | {
"plogp": {
"source": 0.71,
"target": 2.36,
"change": 1.65
},
"qed": {
"source": 0.71,
"target": 0.3,
"change": -0.41
},
"drd2": {
"source": 0.03,
"target": 0.25,
"change": 0.22
},
"bbbp": {
"source": 0.33,
"target": 0.7,
"change": 0.37
},
"mutagenicity... | 1 | train | seen | O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccc(CN5CCN(c6ccccc6F)CC5)cc4)CC3)c(F)cc2c1=O | bbbp+drd2+plogp |
mumoinstruct:train:f7ae32e686f5ad78 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(CO)NCC(O)COc1cccc2[nH]ccc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your respo... | <SMILES> COc1ccccc1OCCNCC(O)COc1cccc2[nH]ccc12 </SMILES> | {"source_smiles": "CC(C)(CO)NCC(O)COc1cccc2[nH]ccc12", "properties": {"plogp": {"source": -0.44, "target": 0.8, "change": 1.24}, "qed": {"source": 0.61, "target": 0.49, "change": -0.12}, "drd2": {"source": 0.01, "target": 0.4, "change": 0.39}, "bbbp": {"source": 0.44, "target": 0.65, "change": 0.21}, "mutagenicity": {"... | bbbp+drd2+plogp | CC(C)(CO)NCC(O)COc1cccc2[nH]ccc12 | COc1ccccc1OCCNCC(O)COc1cccc2[nH]ccc12 | {
"plogp": {
"source": -0.44,
"target": 0.8,
"change": 1.24
},
"qed": {
"source": 0.61,
"target": 0.49,
"change": -0.12
},
"drd2": {
"source": 0.01,
"target": 0.4,
"change": 0.39
},
"bbbp": {
"source": 0.44,
"target": 0.65,
"change": 0.21
},
"mutagenicit... | 5 | train | seen | COc1ccccc1OCCNCC(O)COc1cccc2[nH]ccc12 | bbbp+drd2+plogp |
mumoinstruct:train:e0de5cdec3a944c8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1C(O)CN1c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)... | <SMILES> CC(C)(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 </SMILES> | {"source_smiles": "CC1C(O)CN1c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1", "properties": {"plogp": {"source": -0.81, "target": 1.2, "change": 2.01}, "qed": {"source": 0.89, "target": 0.88, "change": -0.01}, "drd2": {"source": 0.0, "target": 0.24, "change": 0.24}, "bbbp": {"source": 0.26, "target": 0.7, "change": 0.44}, "mutagen... | bbbp+drd2+plogp | CC1C(O)CN1c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1 | CC(C)(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | {
"plogp": {
"source": -0.81,
"target": 1.2,
"change": 2.01
},
"qed": {
"source": 0.89,
"target": 0.88,
"change": -0.01
},
"drd2": {
"source": 0,
"target": 0.24,
"change": 0.24
},
"bbbp": {
"source": 0.26,
"target": 0.7,
"change": 0.44
},
"mutagenicity":... | 1 | train | seen | CC(C)(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:d8283ab4b9bc13af | 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)N3CCN(C4CC4)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": 0.9, "change": 1.72}, "qed": {"source": 0.61, "target": 0.59, "change": -0.02}, "drd2": {"source": 0.01, "target": 0.46, "change": 0.45}, "bbbp": {"source": 0.44, "target": 0.83, "change": 0.... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.82,
"target": 0.9,
"change": 1.72
},
"qed": {
"source": 0.61,
"target": 0.59,
"change": -0.02
},
"drd2": {
"source": 0.01,
"target": 0.46,
"change": 0.45
},
"bbbp": {
"source": 0.44,
"target": 0.83,
"change": 0.39
},
"mutagenici... | 2 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:d8f75c7600e0c850 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1NC </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized lo... | <SMILES> CC(C)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 </SMILES> | {"source_smiles": "CNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1NC", "properties": {"plogp": {"source": -1.34, "target": 1.26, "change": 2.6}, "qed": {"source": 0.73, "target": 0.85, "change": 0.12}, "drd2": {"source": 0.1, "target": 0.44, "change": 0.34}, "bbbp": {"source": 0.22, "target": 0.68, "change": 0.46}, "muta... | bbbp+drd2+plogp | CNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1NC | CC(C)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | {
"plogp": {
"source": -1.34,
"target": 1.26,
"change": 2.6
},
"qed": {
"source": 0.73,
"target": 0.85,
"change": 0.12
},
"drd2": {
"source": 0.1,
"target": 0.44,
"change": 0.34
},
"bbbp": {
"source": 0.22,
"target": 0.68,
"change": 0.46
},
"mutagenicity... | 2 | train | seen | CC(C)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:75be686f661bd0a7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> c1ccc(COc2ccc(CN3CCCN(Cc4ccc(OCc5ccccc5)cc4)CC3)cc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pena... | <SMILES> c1ccc(COc2ccc(CN3CCN(c4ccccn4)CC3)cc2)cc1 </SMILES> | {"source_smiles": "c1ccc(COc2ccc(CN3CCCN(Cc4ccc(OCc5ccccc5)cc4)CC3)cc2)cc1", "properties": {"plogp": {"source": 0.99, "target": 2.78, "change": 1.79}, "qed": {"source": 0.25, "target": 0.67, "change": 0.42}, "drd2": {"source": 0.05, "target": 0.5, "change": 0.45}, "bbbp": {"source": 0.63, "target": 0.94, "change": 0.31... | bbbp+drd2+plogp | c1ccc(COc2ccc(CN3CCCN(Cc4ccc(OCc5ccccc5)cc4)CC3)cc2)cc1 | c1ccc(COc2ccc(CN3CCN(c4ccccn4)CC3)cc2)cc1 | {
"plogp": {
"source": 0.99,
"target": 2.78,
"change": 1.79
},
"qed": {
"source": 0.25,
"target": 0.67,
"change": 0.42
},
"drd2": {
"source": 0.05,
"target": 0.5,
"change": 0.45
},
"bbbp": {
"source": 0.63,
"target": 0.94,
"change": 0.31
},
"mutagenicity... | 4 | train | seen | c1ccc(COc2ccc(CN3CCN(c4ccccn4)CC3)cc2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:b3b21a281d275c2f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition ... | <SMILES> CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(C4CCC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.08, "target": 1.43, "change": 1.51}, "qed": {"source": 0.4, "target": 0.52, "change": 0.12}, "drd2": {"source": 0.13, "target": 0.36, "change": 0.23}, "bbbp": {"source": 0.52, "target": 0.... | bbbp+drd2+plogp | CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(C4CCC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.08,
"target": 1.43,
"change": 1.51
},
"qed": {
"source": 0.4,
"target": 0.52,
"change": 0.12
},
"drd2": {
"source": 0.13,
"target": 0.36,
"change": 0.23
},
"bbbp": {
"source": 0.52,
"target": 0.83,
"change": 0.31
},
"mutagenicit... | 4 | train | seen | CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(C4CCC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:b4e4a67ae9b41870 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)N1CCN(C(=O)C2CCC(NC(=O)c3ccc4[nH]nc(-c5ccnc(C)c5)c4c3)CN2Cc2c(F)cccc2OC)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water ... | <SMILES> COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C </SMILES> | {"source_smiles": "COC(=O)N1CCN(C(=O)C2CCC(NC(=O)c3ccc4[nH]nc(-c5ccnc(C)c5)c4c3)CN2Cc2c(F)cccc2OC)CC1", "properties": {"plogp": {"source": 0.27, "target": 1.44, "change": 1.17}, "qed": {"source": 0.31, "target": 0.41, "change": 0.1}, "drd2": {"source": 0.05, "target": 0.34, "change": 0.29}, "bbbp": {"source": 0.33, "ta... | bbbp+drd2+plogp | COC(=O)N1CCN(C(=O)C2CCC(NC(=O)c3ccc4[nH]nc(-c5ccnc(C)c5)c4c3)CN2Cc2c(F)cccc2OC)CC1 | COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C | {
"plogp": {
"source": 0.27,
"target": 1.44,
"change": 1.17
},
"qed": {
"source": 0.31,
"target": 0.41,
"change": 0.1
},
"drd2": {
"source": 0.05,
"target": 0.34,
"change": 0.29
},
"bbbp": {
"source": 0.33,
"target": 0.78,
"change": 0.45
},
"mutagenicity... | 4 | train | seen | COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C | bbbp+drd2+plogp |
mumoinstruct:train:716c21203ddccf65 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC(=O)N1CCN(c2ccc(N3CC(Cn4ccnn4)OC3=O)cc2F)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penali... | <SMILES> Nc1cccc(CN2CCN(c3ccc(N4CC(Cn5ccnn5)OC4=O)cc3F)CC2)c1 </SMILES> | {"source_smiles": "CC(=O)NCC(=O)N1CCN(c2ccc(N3CC(Cn4ccnn4)OC3=O)cc2F)CC1", "properties": {"plogp": {"source": -1.52, "target": 0.04, "change": 1.56}, "qed": {"source": 0.68, "target": 0.58, "change": -0.1}, "drd2": {"source": 0.0, "target": 0.45, "change": 0.45}, "bbbp": {"source": 0.37, "target": 0.62, "change": 0.25}... | bbbp+drd2+plogp | CC(=O)NCC(=O)N1CCN(c2ccc(N3CC(Cn4ccnn4)OC3=O)cc2F)CC1 | Nc1cccc(CN2CCN(c3ccc(N4CC(Cn5ccnn5)OC4=O)cc3F)CC2)c1 | {
"plogp": {
"source": -1.52,
"target": 0.04,
"change": 1.56
},
"qed": {
"source": 0.68,
"target": 0.58,
"change": -0.1
},
"drd2": {
"source": 0,
"target": 0.45,
"change": 0.45
},
"bbbp": {
"source": 0.37,
"target": 0.62,
"change": 0.25
},
"mutagenicity"... | 0 | train | seen | Nc1cccc(CN2CCN(c3ccc(N4CC(Cn5ccnn5)OC4=O)cc3F)CC2)c1 | bbbp+drd2+plogp |
mumoinstruct:train:8ffb141d0e144270 | 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)cccc5[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": 1.72, "change": 1.27}, "qed": {"source": 0.33, "target": 0.37, "change": 0.04}, "drd2": {"source": 0.48, "target": 0.95, "change": 0.47}, "bbbp": {"source": 0.32, "target": 0.59, "change":... | bbbp+drd2+plogp | COc1ccc2nccc(C(O)CN3CCC(NCc4cc5cccc(O)c5c(=O)[nH]4)CC3)c2c1 | COc1ccc2nccc(C(O)CN3CCC(NCc4cc5c(Cl)cccc5[nH]4)CC3)c2c1 | {
"plogp": {
"source": 0.45,
"target": 1.72,
"change": 1.27
},
"qed": {
"source": 0.33,
"target": 0.37,
"change": 0.04
},
"drd2": {
"source": 0.48,
"target": 0.95,
"change": 0.47
},
"bbbp": {
"source": 0.32,
"target": 0.59,
"change": 0.27
},
"mutagenicit... | 2 | train | seen | COc1ccc2nccc(C(O)CN3CCC(NCc4cc5c(Cl)cccc5[nH]4)CC3)c2c1 | bbbp+drd2+plogp |
mumoinstruct:train:81f22dd9ca3a7d14 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)CCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pen... | <SMILES> CN(C)c1cccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)c1 </SMILES> | {"source_smiles": "O=C(O)CCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -20.74, "target": -19.66, "change": 1.08}, "qed": {"source": 0.52, "target": 0.6, "change": 0.08}, "drd2": {"source": 0.15, "target": 0.48, "change": 0.33}, "bbbp": {"source": 0.66, "target": 0.9, "change": ... | bbbp+drd2+plogp | O=C(O)CCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | CN(C)c1cccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)c1 | {
"plogp": {
"source": -20.74,
"target": -19.66,
"change": 1.08
},
"qed": {
"source": 0.52,
"target": 0.6,
"change": 0.08
},
"drd2": {
"source": 0.15,
"target": 0.48,
"change": 0.33
},
"bbbp": {
"source": 0.66,
"target": 0.9,
"change": 0.24
},
"mutagenic... | 5 | train | seen | CN(C)c1cccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)c1 | bbbp+drd2+plogp |
mumoinstruct:train:c9202f9a55a7ebcc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)Nc1nc(-c2ccc(N3CCC(O)C3)cc2)cc2ncn(C)c(=O)c12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized... | <SMILES> Cc1cc(-c2cc3ncn(C)c(=O)c3c(NC(C)C)n2)ccc1C1CCN(C)CC1 </SMILES> | {"source_smiles": "CC(C)Nc1nc(-c2ccc(N3CCC(O)C3)cc2)cc2ncn(C)c(=O)c12", "properties": {"plogp": {"source": 0.16, "target": 1.62, "change": 1.46}, "qed": {"source": 0.72, "target": 0.71, "change": -0.01}, "drd2": {"source": 0.0, "target": 0.29, "change": 0.29}, "bbbp": {"source": 0.33, "target": 0.93, "change": 0.6}, "m... | bbbp+drd2+plogp | CC(C)Nc1nc(-c2ccc(N3CCC(O)C3)cc2)cc2ncn(C)c(=O)c12 | Cc1cc(-c2cc3ncn(C)c(=O)c3c(NC(C)C)n2)ccc1C1CCN(C)CC1 | {
"plogp": {
"source": 0.16,
"target": 1.62,
"change": 1.46
},
"qed": {
"source": 0.72,
"target": 0.71,
"change": -0.01
},
"drd2": {
"source": 0,
"target": 0.29,
"change": 0.29
},
"bbbp": {
"source": 0.33,
"target": 0.93,
"change": 0.6
},
"mutagenicity":... | 4 | train | seen | Cc1cc(-c2cc3ncn(C)c(=O)c3c(NC(C)C)n2)ccc1C1CCN(C)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:cc9b2a9f9d3c0d2c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1c(C=C2C(=O)Nc3ccc(F)cc32)[nH]c2c1C(=O)N(CC(O)CN1CCOCC1)CCC2 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficien... | <SMILES> CCN(CC)CCN1CCCc2[nH]c(C=C3C(=O)Nc4ccc(F)cc43)c(C)c2C1=O </SMILES> | {"source_smiles": "Cc1c(C=C2C(=O)Nc3ccc(F)cc32)[nH]c2c1C(=O)N(CC(O)CN1CCOCC1)CCC2", "properties": {"plogp": {"source": -4.07, "target": -2.28, "change": 1.79}, "qed": {"source": 0.58, "target": 0.7, "change": 0.12}, "drd2": {"source": 0.14, "target": 0.41, "change": 0.27}, "bbbp": {"source": 0.52, "target": 0.95, "chan... | bbbp+drd2+plogp | Cc1c(C=C2C(=O)Nc3ccc(F)cc32)[nH]c2c1C(=O)N(CC(O)CN1CCOCC1)CCC2 | CCN(CC)CCN1CCCc2[nH]c(C=C3C(=O)Nc4ccc(F)cc43)c(C)c2C1=O | {
"plogp": {
"source": -4.07,
"target": -2.28,
"change": 1.79
},
"qed": {
"source": 0.58,
"target": 0.7,
"change": 0.12
},
"drd2": {
"source": 0.14,
"target": 0.41,
"change": 0.27
},
"bbbp": {
"source": 0.52,
"target": 0.95,
"change": 0.43
},
"mutagenici... | 1 | train | seen | CCN(CC)CCN1CCCc2[nH]c(C=C3C(=O)Nc4ccc(F)cc43)c(C)c2C1=O | bbbp+drd2+plogp |
mumoinstruct:train:ce2d4c0c0643b489 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coef... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCOCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.37, "target": 0.77, "change": 1.14}, "qed": {"source": 0.42, "target": 0.53, "change": 0.11}, "drd2": {"source": 0.1, "target": 0.35, "change": 0.25}, "bbbp": {"source": 0.54, "target": 0.75, ... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCOCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.37,
"target": 0.77,
"change": 1.14
},
"qed": {
"source": 0.42,
"target": 0.53,
"change": 0.11
},
"drd2": {
"source": 0.1,
"target": 0.35,
"change": 0.25
},
"bbbp": {
"source": 0.54,
"target": 0.75,
"change": 0.21
},
"mutagenicit... | 2 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCOCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
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