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:bccd409890b4e797 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCC(O)C3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pena... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCC(O)C3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.11, "target": 1.15, "change": 1.26}, "qed": {"source": 0.62, "target": 0.57, "change": -0.05}, "drd2": {"source": 0.01, "target": 0.46, "change": 0.45}, "bbbp": {"source": 0.43, "target": 0.84, "change": 0... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CCC(O)C3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.11,
"target": 1.15,
"change": 1.26
},
"qed": {
"source": 0.62,
"target": 0.57,
"change": -0.05
},
"drd2": {
"source": 0.01,
"target": 0.46,
"change": 0.45
},
"bbbp": {
"source": 0.43,
"target": 0.84,
"change": 0.41
},
"mutagenic... | 0 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:c3750b8aedd2f378 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC1CN(c2nc(N)c(-c3nnc(C)o3)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffi... | <SMILES> CCC1CN(c2nc(N)c(-c3nnc(C)o3)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1 </SMILES> | {"source_smiles": "CCC1CN(c2nc(N)c(-c3nnc(C)o3)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1", "properties": {"plogp": {"source": -0.23, "target": 0.81, "change": 1.04}, "qed": {"source": 0.44, "target": 0.51, "change": 0.07}, "drd2": {"source": 0.15, "target": 0.41, "change": 0.26}, "bbbp": {"source": 0.66, "target": 0.87, "... | bbbp+drd2+plogp | CCC1CN(c2nc(N)c(-c3nnc(C)o3)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1 | CCC1CN(c2nc(N)c(-c3nnc(C)o3)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1 | {
"plogp": {
"source": -0.23,
"target": 0.81,
"change": 1.04
},
"qed": {
"source": 0.44,
"target": 0.51,
"change": 0.07
},
"drd2": {
"source": 0.15,
"target": 0.41,
"change": 0.26
},
"bbbp": {
"source": 0.66,
"target": 0.87,
"change": 0.21
},
"mutagenici... | 0 | train | seen | CCC1CN(c2nc(N)c(-c3nnc(C)o3)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:a2aa112299bee5a9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC1C[NH+]2CCCC2CN1C1CCS(=O)(=O)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your res... | <SMILES> O=S1(=O)CCC(N2CC3CCC[NH+]3CC2CCc2ccc(F)cc2)CC1 </SMILES> | {"source_smiles": "CCC1C[NH+]2CCCC2CN1C1CCS(=O)(=O)CC1", "properties": {"plogp": {"source": -4.16, "target": -2.55, "change": 1.61}, "qed": {"source": 0.76, "target": 0.85, "change": 0.09}, "drd2": {"source": 0.01, "target": 0.25, "change": 0.24}, "bbbp": {"source": 0.47, "target": 0.68, "change": 0.21}, "mutagenicity"... | bbbp+drd2+plogp | CCC1C[NH+]2CCCC2CN1C1CCS(=O)(=O)CC1 | O=S1(=O)CCC(N2CC3CCC[NH+]3CC2CCc2ccc(F)cc2)CC1 | {
"plogp": {
"source": -4.16,
"target": -2.55,
"change": 1.61
},
"qed": {
"source": 0.76,
"target": 0.85,
"change": 0.09
},
"drd2": {
"source": 0.01,
"target": 0.25,
"change": 0.24
},
"bbbp": {
"source": 0.47,
"target": 0.68,
"change": 0.21
},
"mutagenic... | 0 | train | seen | O=S1(=O)CCC(N2CC3CCC[NH+]3CC2CCc2ccc(F)cc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:a6a82d64020f02c7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(O)c1ccc2c(c1)N(CCN1CCC(NCc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)CO2 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient... | <SMILES> O=C1COc2ccc(CNC3CCN(CCN4C(=O)COc5ccc(Br)cc54)CC3)nc2N1 </SMILES> | {"source_smiles": "CC(O)c1ccc2c(c1)N(CCN1CCC(NCc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)CO2", "properties": {"plogp": {"source": -0.88, "target": 0.23, "change": 1.11}, "qed": {"source": 0.54, "target": 0.61, "change": 0.07}, "drd2": {"source": 0.17, "target": 0.59, "change": 0.42}, "bbbp": {"source": 0.67, "target": 0.94, "chang... | bbbp+drd2+plogp | CC(O)c1ccc2c(c1)N(CCN1CCC(NCc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)CO2 | O=C1COc2ccc(CNC3CCN(CCN4C(=O)COc5ccc(Br)cc54)CC3)nc2N1 | {
"plogp": {
"source": -0.88,
"target": 0.23,
"change": 1.11
},
"qed": {
"source": 0.54,
"target": 0.61,
"change": 0.07
},
"drd2": {
"source": 0.17,
"target": 0.59,
"change": 0.42
},
"bbbp": {
"source": 0.67,
"target": 0.94,
"change": 0.27
},
"mutagenici... | 5 | train | seen | O=C1COc2ccc(CNC3CCN(CCN4C(=O)COc5ccc(Br)cc54)CC3)nc2N1 | bbbp+drd2+plogp |
mumoinstruct:train:8974fe1f25446ae6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOc1ccc(S(N)(=O)=O)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized ... | <SMILES> CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 </SMILES> | {"source_smiles": "CCOc1ccc(S(N)(=O)=O)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1", "properties": {"plogp": {"source": -0.05, "target": 1.0, "change": 1.05}, "qed": {"source": 0.65, "target": 0.69, "change": 0.04}, "drd2": {"source": 0.01, "target": 0.89, "change": 0.88}, "bbbp": {"source": 0.63, "target": 0.93, "change": 0.3}, "mu... | bbbp+drd2+plogp | CCOc1ccc(S(N)(=O)=O)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 | CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 | {
"plogp": {
"source": -0.05,
"target": 1,
"change": 1.05
},
"qed": {
"source": 0.65,
"target": 0.69,
"change": 0.04
},
"drd2": {
"source": 0.01,
"target": 0.89,
"change": 0.88
},
"bbbp": {
"source": 0.63,
"target": 0.93,
"change": 0.3
},
"mutagenicity":... | 4 | train | seen | CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 | bbbp+drd2+plogp |
mumoinstruct:train:188962dc11553307 | 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)[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(Cc5ccccc5)CC4)cccc3[nH]2)cc1 </SMILES> | {"source_smiles": "CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1", "properties": {"plogp": {"source": 2.0, "target": 3.58, "change": 1.58}, "qed": {"source": 0.31, "target": 0.45, "change": 0.14}, "drd2": {"source": 0.23, "target": 0.98, "change": 0.75}, "bbbp": {"source": 0.52, "target":... | bbbp+drd2+plogp | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1 | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccccc5)CC4)cccc3[nH]2)cc1 | {
"plogp": {
"source": 2,
"target": 3.58,
"change": 1.58
},
"qed": {
"source": 0.31,
"target": 0.45,
"change": 0.14
},
"drd2": {
"source": 0.23,
"target": 0.98,
"change": 0.75
},
"bbbp": {
"source": 0.52,
"target": 0.92,
"change": 0.4
},
"mutagenicity": ... | 0 | train | seen | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccccc5)CC4)cccc3[nH]2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:83189b36eaa2d782 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#Cc1ccc(C(=O)N2CCC(N3CCN(c4ncc(C(=O)NCCOc5ccccc5)cc4Cl)CC3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeff... | <SMILES> O=C(NCCOc1ccccc1)c1cnc(N2CCN(C3CCN(Cc4ccc(Br)cc4)CC3)CC2)c(Cl)c1 </SMILES> | {"source_smiles": "N#Cc1ccc(C(=O)N2CCC(N3CCN(c4ncc(C(=O)NCCOc5ccccc5)cc4Cl)CC3)CC2)cc1", "properties": {"plogp": {"source": 1.75, "target": 2.75, "change": 1.0}, "qed": {"source": 0.41, "target": 0.34, "change": -0.07}, "drd2": {"source": 0.17, "target": 0.94, "change": 0.77}, "bbbp": {"source": 0.5, "target": 0.89, "c... | bbbp+drd2+plogp | N#Cc1ccc(C(=O)N2CCC(N3CCN(c4ncc(C(=O)NCCOc5ccccc5)cc4Cl)CC3)CC2)cc1 | O=C(NCCOc1ccccc1)c1cnc(N2CCN(C3CCN(Cc4ccc(Br)cc4)CC3)CC2)c(Cl)c1 | {
"plogp": {
"source": 1.75,
"target": 2.75,
"change": 1
},
"qed": {
"source": 0.41,
"target": 0.34,
"change": -0.07
},
"drd2": {
"source": 0.17,
"target": 0.94,
"change": 0.77
},
"bbbp": {
"source": 0.5,
"target": 0.89,
"change": 0.39
},
"mutagenicity":... | 1 | train | seen | O=C(NCCOc1ccccc1)c1cnc(N2CCN(C3CCN(Cc4ccc(Br)cc4)CC3)CC2)c(Cl)c1 | bbbp+drd2+plogp |
mumoinstruct:train:e8e3ecb5826ab14d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(S(=O)(=O)NCCO)ccc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partiti... | <SMILES> O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2c(F)cccc12 </SMILES> | {"source_smiles": "O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(S(=O)(=O)NCCO)ccc12", "properties": {"plogp": {"source": -0.59, "target": 0.95, "change": 1.54}, "qed": {"source": 0.22, "target": 0.45, "change": 0.23}, "drd2": {"source": 0.27, "target": 0.88, "change": 0.61}, "bbbp": {"source": 0.19, "target"... | bbbp+drd2+plogp | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(S(=O)(=O)NCCO)ccc12 | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2c(F)cccc12 | {
"plogp": {
"source": -0.59,
"target": 0.95,
"change": 1.54
},
"qed": {
"source": 0.22,
"target": 0.45,
"change": 0.23
},
"drd2": {
"source": 0.27,
"target": 0.88,
"change": 0.61
},
"bbbp": {
"source": 0.19,
"target": 0.64,
"change": 0.45
},
"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:5253b557d55f27f3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(CC(CCN1CCC(c2ccc([S+](C)[O-])cc2[S+](C)[O-])CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)cc2ccccc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octa... | <SMILES> CN(CC(CCN1CCC(c2cc(Br)ccc2[S+](C)[O-])CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)cc2ccccc12 </SMILES> | {"source_smiles": "CN(CC(CCN1CCC(c2ccc([S+](C)[O-])cc2[S+](C)[O-])CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)cc2ccccc12", "properties": {"plogp": {"source": 1.98, "target": 3.38, "change": 1.4}, "qed": {"source": 0.16, "target": 0.16, "change": 0.0}, "drd2": {"source": 0.12, "target": 0.33, "change": 0.21}, "bbbp": {"source": ... | bbbp+drd2+plogp | CN(CC(CCN1CCC(c2ccc([S+](C)[O-])cc2[S+](C)[O-])CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)cc2ccccc12 | CN(CC(CCN1CCC(c2cc(Br)ccc2[S+](C)[O-])CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)cc2ccccc12 | {
"plogp": {
"source": 1.98,
"target": 3.38,
"change": 1.4
},
"qed": {
"source": 0.16,
"target": 0.16,
"change": 0
},
"drd2": {
"source": 0.12,
"target": 0.33,
"change": 0.21
},
"bbbp": {
"source": 0.63,
"target": 0.85,
"change": 0.22
},
"mutagenicity": ... | 5 | train | seen | CN(CC(CCN1CCC(c2cc(Br)ccc2[S+](C)[O-])CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)cc2ccccc12 | bbbp+drd2+plogp |
mumoinstruct:train:d1607077f772de2a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-wate... | <SMILES> COc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4", "properties": {"plogp": {"source": -28.81, "target": -19.01, "change": 9.8}, "qed": {"source": 0.26, "target": 0.58, "change": 0.32}, "drd2": {"source": 0.04, "target": 0.94, "change": 0.9}, "bbbp": {"source": 0.57... | bbbp+drd2+plogp | Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 | COc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -28.81,
"target": -19.01,
"change": 9.8
},
"qed": {
"source": 0.26,
"target": 0.58,
"change": 0.32
},
"drd2": {
"source": 0.04,
"target": 0.94,
"change": 0.9
},
"bbbp": {
"source": 0.57,
"target": 0.92,
"change": 0.35
},
"mutagenic... | 0 | train | seen | COc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | bbbp+drd2+plogp |
mumoinstruct:train:226e716384066cec | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=c1[nH]c2ccc(OCC(O)CN3CCN(c4ccc(Cl)cc4)CC3)cc2[nH]1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penaliz... | <SMILES> COc1cccc(OCC(O)CN2CCN(c3ccc(Cl)cc3)CC2)c1 </SMILES> | {"source_smiles": "O=c1[nH]c2ccc(OCC(O)CN3CCN(c4ccc(Cl)cc4)CC3)cc2[nH]1", "properties": {"plogp": {"source": 0.34, "target": 1.34, "change": 1.0}, "qed": {"source": 0.59, "target": 0.8, "change": 0.21}, "drd2": {"source": 0.15, "target": 0.39, "change": 0.24}, "bbbp": {"source": 0.37, "target": 0.89, "change": 0.52}, "... | bbbp+drd2+plogp | O=c1[nH]c2ccc(OCC(O)CN3CCN(c4ccc(Cl)cc4)CC3)cc2[nH]1 | COc1cccc(OCC(O)CN2CCN(c3ccc(Cl)cc3)CC2)c1 | {
"plogp": {
"source": 0.34,
"target": 1.34,
"change": 1
},
"qed": {
"source": 0.59,
"target": 0.8,
"change": 0.21
},
"drd2": {
"source": 0.15,
"target": 0.39,
"change": 0.24
},
"bbbp": {
"source": 0.37,
"target": 0.89,
"change": 0.52
},
"mutagenicity": ... | 4 | train | seen | COc1cccc(OCC(O)CN2CCN(c3ccc(Cl)cc3)CC2)c1 | bbbp+drd2+plogp |
mumoinstruct:train:a943ddbb8eea1034 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNCC(O)COc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
... | <SMILES> CCN(CC)CCCOc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC </SMILES> | {"source_smiles": "CNCC(O)COc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC", "properties": {"plogp": {"source": 0.92, "target": 3.0, "change": 2.08}, "qed": {"source": 0.53, "target": 0.44, "change": -0.09}, "drd2": {"source": 0.02, "target": 0.42, "change": 0.4}, "bbbp": {"source": 0.57, "target": 0.93, "change": 0.36}, "mutageni... | bbbp+drd2+plogp | CNCC(O)COc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC | CCN(CC)CCCOc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC | {
"plogp": {
"source": 0.92,
"target": 3,
"change": 2.08
},
"qed": {
"source": 0.53,
"target": 0.44,
"change": -0.09
},
"drd2": {
"source": 0.02,
"target": 0.42,
"change": 0.4
},
"bbbp": {
"source": 0.57,
"target": 0.93,
"change": 0.36
},
"mutagenicity":... | 5 | train | seen | CCN(CC)CCCOc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC | bbbp+drd2+plogp |
mumoinstruct:train:99d471003d13b438 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your r... | <SMILES> OC(CNCCOc1ccc(Cl)cc1)COc1ccccc1 </SMILES> | {"source_smiles": "O=C(O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1", "properties": {"plogp": {"source": 0.37, "target": 1.39, "change": 1.02}, "qed": {"source": 0.49, "target": 0.7, "change": 0.21}, "drd2": {"source": 0.49, "target": 0.85, "change": 0.36}, "bbbp": {"source": 0.3, "target": 0.54, "change": 0.24}, "mutagenicity": ... | bbbp+drd2+plogp | O=C(O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1 | OC(CNCCOc1ccc(Cl)cc1)COc1ccccc1 | {
"plogp": {
"source": 0.37,
"target": 1.39,
"change": 1.02
},
"qed": {
"source": 0.49,
"target": 0.7,
"change": 0.21
},
"drd2": {
"source": 0.49,
"target": 0.85,
"change": 0.36
},
"bbbp": {
"source": 0.3,
"target": 0.54,
"change": 0.24
},
"mutagenicity"... | 4 | train | seen | OC(CNCCOc1ccc(Cl)cc1)COc1ccccc1 | bbbp+drd2+plogp |
mumoinstruct:train:7c3f3401b35559a0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cccc(C2NC(=O)c3c(sc4c3CC[NH+](C)C4)N2)c1O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)... | <SMILES> Cc1cccc(C2NC(=O)c3c(sc4c3CCN(C)C4)N2)c1O </SMILES> | {"source_smiles": "Cc1cccc(C2NC(=O)c3c(sc4c3CC[NH+](C)C4)N2)c1O", "properties": {"plogp": {"source": -2.44, "target": 0.05, "change": 2.49}, "qed": {"source": 0.63, "target": 0.75, "change": 0.12}, "drd2": {"source": 0.07, "target": 0.28, "change": 0.21}, "bbbp": {"source": 0.55, "target": 0.9, "change": 0.35}, "mutage... | bbbp+drd2+plogp | Cc1cccc(C2NC(=O)c3c(sc4c3CC[NH+](C)C4)N2)c1O | Cc1cccc(C2NC(=O)c3c(sc4c3CCN(C)C4)N2)c1O | {
"plogp": {
"source": -2.44,
"target": 0.05,
"change": 2.49
},
"qed": {
"source": 0.63,
"target": 0.75,
"change": 0.12
},
"drd2": {
"source": 0.07,
"target": 0.28,
"change": 0.21
},
"bbbp": {
"source": 0.55,
"target": 0.9,
"change": 0.35
},
"mutagenicit... | 2 | train | seen | Cc1cccc(C2NC(=O)c3c(sc4c3CCN(C)C4)N2)c1O | bbbp+drd2+plogp |
mumoinstruct:train:fe7f9c087229a2ba | 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(C4CC4)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": 0.9, "change": 1.22}, "qed": {"source": 0.47, "target": 0.59, "change": 0.12}, "drd2": {"source": 0.02, "target": 0.46, "change": 0.44}, "bbbp": {"source": 0.49, "target": 0.83, "chang... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC[S+]([O-])CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.32,
"target": 0.9,
"change": 1.22
},
"qed": {
"source": 0.47,
"target": 0.59,
"change": 0.12
},
"drd2": {
"source": 0.02,
"target": 0.46,
"change": 0.44
},
"bbbp": {
"source": 0.49,
"target": 0.83,
"change": 0.34
},
"mutagenicit... | 2 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:53178bf854ed28ff | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1ccc2c(c1)C(=O)OC2=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient ... | <SMILES> O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1cnc2ccccc2c1 </SMILES> | {"source_smiles": "O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1ccc2c(c1)C(=O)OC2=O", "properties": {"plogp": {"source": -0.84, "target": 0.26, "change": 1.1}, "qed": {"source": 0.51, "target": 0.63, "change": 0.12}, "drd2": {"source": 0.18, "target": 0.58, "change": 0.4}, "bbbp": {"source": 0.67, "target": 0.92, "change":... | bbbp+drd2+plogp | O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1ccc2c(c1)C(=O)OC2=O | O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1cnc2ccccc2c1 | {
"plogp": {
"source": -0.84,
"target": 0.26,
"change": 1.1
},
"qed": {
"source": 0.51,
"target": 0.63,
"change": 0.12
},
"drd2": {
"source": 0.18,
"target": 0.58,
"change": 0.4
},
"bbbp": {
"source": 0.67,
"target": 0.92,
"change": 0.25
},
"mutagenicity... | 2 | train | seen | O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1cnc2ccccc2c1 | bbbp+drd2+plogp |
mumoinstruct:train:96969124f86501f1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OCCN1CCN(CC(O)COCCOc2ccc(Br)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your res... | <SMILES> Cc1ccccc1N1CCN(CC(O)COCCOc2ccc(Br)cc2)CC1 </SMILES> | {"source_smiles": "OCCN1CCN(CC(O)COCCOc2ccc(Br)cc2)CC1", "properties": {"plogp": {"source": -0.39, "target": 1.43, "change": 1.82}, "qed": {"source": 0.56, "target": 0.6, "change": 0.04}, "drd2": {"source": 0.01, "target": 0.53, "change": 0.52}, "bbbp": {"source": 0.53, "target": 0.85, "change": 0.32}, "mutagenicity": ... | bbbp+drd2+plogp | OCCN1CCN(CC(O)COCCOc2ccc(Br)cc2)CC1 | Cc1ccccc1N1CCN(CC(O)COCCOc2ccc(Br)cc2)CC1 | {
"plogp": {
"source": -0.39,
"target": 1.43,
"change": 1.82
},
"qed": {
"source": 0.56,
"target": 0.6,
"change": 0.04
},
"drd2": {
"source": 0.01,
"target": 0.53,
"change": 0.52
},
"bbbp": {
"source": 0.53,
"target": 0.85,
"change": 0.32
},
"mutagenicit... | 4 | train | seen | Cc1ccccc1N1CCN(CC(O)COCCOc2ccc(Br)cc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:cc764e978add93a5 | 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)c2ccc(F)cc12 </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)c2ccc(F)cc12 | {
"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": 0.61,
"change": 0.35
},
"mutagenicit... | 1 | train | seen | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2ccc(F)cc12 | bbbp+drd2+plogp |
mumoinstruct:train:c4a1c5907d5dd2d6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cccc(C(C[NH3+])N2CC[NH+]3CCCC3C2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your ... | <SMILES> Cc1cccc(C(Cc2cccc(Br)c2)N2CC[NH+]3CCCC3C2)c1 </SMILES> | {"source_smiles": "Cc1cccc(C(C[NH3+])N2CC[NH+]3CCCC3C2)c1", "properties": {"plogp": {"source": -4.38, "target": -0.67, "change": 3.71}, "qed": {"source": 0.77, "target": 0.83, "change": 0.06}, "drd2": {"source": 0.05, "target": 0.77, "change": 0.72}, "bbbp": {"source": 0.55, "target": 0.79, "change": 0.24}, "mutagenici... | bbbp+drd2+plogp | Cc1cccc(C(C[NH3+])N2CC[NH+]3CCCC3C2)c1 | Cc1cccc(C(Cc2cccc(Br)c2)N2CC[NH+]3CCCC3C2)c1 | {
"plogp": {
"source": -4.38,
"target": -0.67,
"change": 3.71
},
"qed": {
"source": 0.77,
"target": 0.83,
"change": 0.06
},
"drd2": {
"source": 0.05,
"target": 0.77,
"change": 0.72
},
"bbbp": {
"source": 0.55,
"target": 0.79,
"change": 0.24
},
"mutagenic... | 2 | train | seen | Cc1cccc(C(Cc2cccc(Br)c2)N2CC[NH+]3CCCC3C2)c1 | bbbp+drd2+plogp |
mumoinstruct:train:3bb20d79c4777cbe | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1ccc(O)c2ncc(N3CCNCC3)cc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your respo... | <SMILES> O=C(O)c1ccc(O)c2ncc(N3CCN(Cc4ccccc4)CC3)cc12 </SMILES> | {"source_smiles": "O=C(O)c1ccc(O)c2ncc(N3CCNCC3)cc12", "properties": {"plogp": {"source": -0.02, "target": 1.61, "change": 1.63}, "qed": {"source": 0.76, "target": 0.74, "change": -0.02}, "drd2": {"source": 0.13, "target": 0.73, "change": 0.6}, "bbbp": {"source": 0.17, "target": 0.46, "change": 0.29}, "mutagenicity": {... | bbbp+drd2+plogp | O=C(O)c1ccc(O)c2ncc(N3CCNCC3)cc12 | O=C(O)c1ccc(O)c2ncc(N3CCN(Cc4ccccc4)CC3)cc12 | {
"plogp": {
"source": -0.02,
"target": 1.61,
"change": 1.63
},
"qed": {
"source": 0.76,
"target": 0.74,
"change": -0.02
},
"drd2": {
"source": 0.13,
"target": 0.73,
"change": 0.6
},
"bbbp": {
"source": 0.17,
"target": 0.46,
"change": 0.29
},
"mutagenici... | 5 | train | seen | O=C(O)c1ccc(O)c2ncc(N3CCN(Cc4ccccc4)CC3)cc12 | bbbp+drd2+plogp |
mumoinstruct:train:4c87afc1e5d71166 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1c(N2CCOCC2)c(=O)oc2cc(O)cc(O)c12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your res... | <SMILES> Cc1c(N2CCN(Cc3ccccc3)CC2)c(=O)oc2cc(O)cc(O)c12 </SMILES> | {"source_smiles": "Cc1c(N2CCOCC2)c(=O)oc2cc(O)cc(O)c12", "properties": {"plogp": {"source": -0.11, "target": 1.21, "change": 1.32}, "qed": {"source": 0.77, "target": 0.69, "change": -0.08}, "drd2": {"source": 0.0, "target": 0.42, "change": 0.42}, "bbbp": {"source": 0.61, "target": 0.81, "change": 0.2}, "mutagenicity": ... | bbbp+drd2+plogp | Cc1c(N2CCOCC2)c(=O)oc2cc(O)cc(O)c12 | Cc1c(N2CCN(Cc3ccccc3)CC2)c(=O)oc2cc(O)cc(O)c12 | {
"plogp": {
"source": -0.11,
"target": 1.21,
"change": 1.32
},
"qed": {
"source": 0.77,
"target": 0.69,
"change": -0.08
},
"drd2": {
"source": 0,
"target": 0.42,
"change": 0.42
},
"bbbp": {
"source": 0.61,
"target": 0.81,
"change": 0.2
},
"mutagenicity"... | 5 | train | seen | Cc1c(N2CCN(Cc3ccccc3)CC2)c(=O)oc2cc(O)cc(O)c12 | bbbp+drd2+plogp |
mumoinstruct:train:b0a7d0428f8365a1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC(=O)N1CC2(C1)CN(S(=O)(=O)c1ccccc1)C(CO)c1[nH]c3cc(OC)ccc3c12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficie... | <SMILES> CCC(=O)N1CC2(C1)CN(Cc1ccc(Cl)cc1)C(CO)c1[nH]c3cc(OC)ccc3c12 </SMILES> | {"source_smiles": "CCC(=O)N1CC2(C1)CN(S(=O)(=O)c1ccccc1)C(CO)c1[nH]c3cc(OC)ccc3c12", "properties": {"plogp": {"source": -0.61, "target": 0.47, "change": 1.08}, "qed": {"source": 0.6, "target": 0.61, "change": 0.01}, "drd2": {"source": 0.0, "target": 0.58, "change": 0.58}, "bbbp": {"source": 0.22, "target": 0.52, "chang... | bbbp+drd2+plogp | CCC(=O)N1CC2(C1)CN(S(=O)(=O)c1ccccc1)C(CO)c1[nH]c3cc(OC)ccc3c12 | CCC(=O)N1CC2(C1)CN(Cc1ccc(Cl)cc1)C(CO)c1[nH]c3cc(OC)ccc3c12 | {
"plogp": {
"source": -0.61,
"target": 0.47,
"change": 1.08
},
"qed": {
"source": 0.6,
"target": 0.61,
"change": 0.01
},
"drd2": {
"source": 0,
"target": 0.58,
"change": 0.58
},
"bbbp": {
"source": 0.22,
"target": 0.52,
"change": 0.3
},
"mutagenicity": ... | 0 | train | seen | CCC(=O)N1CC2(C1)CN(Cc1ccc(Cl)cc1)C(CO)c1[nH]c3cc(OC)ccc3c12 | bbbp+drd2+plogp |
mumoinstruct:train:52f4f0712b185910 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)N1CCC(=C(c2ccc(-c3cccc(C#N)c3)cc2)c2nc3cc(F)c(C(F)(F)F)cc3[nH]2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water parti... | <SMILES> N#Cc1cccc(-c2ccc(C(=C3CCN(CC4CC4)CC3)c3nc4cc(C(F)(F)F)c(F)cc4[nH]3)cc2)c1 </SMILES> | {"source_smiles": "CS(=O)(=O)N1CCC(=C(c2ccc(-c3cccc(C#N)c3)cc2)c2nc3cc(F)c(C(F)(F)F)cc3[nH]2)CC1", "properties": {"plogp": {"source": 2.8, "target": 3.84, "change": 1.04}, "qed": {"source": 0.31, "target": 0.27, "change": -0.04}, "drd2": {"source": 0.07, "target": 0.68, "change": 0.61}, "bbbp": {"source": 0.63, "target... | bbbp+drd2+plogp | CS(=O)(=O)N1CCC(=C(c2ccc(-c3cccc(C#N)c3)cc2)c2nc3cc(F)c(C(F)(F)F)cc3[nH]2)CC1 | N#Cc1cccc(-c2ccc(C(=C3CCN(CC4CC4)CC3)c3nc4cc(C(F)(F)F)c(F)cc4[nH]3)cc2)c1 | {
"plogp": {
"source": 2.8,
"target": 3.84,
"change": 1.04
},
"qed": {
"source": 0.31,
"target": 0.27,
"change": -0.04
},
"drd2": {
"source": 0.07,
"target": 0.68,
"change": 0.61
},
"bbbp": {
"source": 0.63,
"target": 0.93,
"change": 0.3
},
"mutagenicity... | 0 | train | seen | N#Cc1cccc(-c2ccc(C(=C3CCN(CC4CC4)CC3)c3nc4cc(C(F)(F)F)c(F)cc4[nH]3)cc2)c1 | bbbp+drd2+plogp |
mumoinstruct:train:317fca3f73f8bfe9 | 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)N1CCNCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penali... | <SMILES> CCN(CC)C1CCN(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)N1CCNCC1", "properties": {"plogp": {"source": 0.55, "target": 1.78, "change": 1.23}, "qed": {"source": 0.68, "target": 0.55, "change": -0.13}, "drd2": {"source": 0.09, "target": 0.4, "change": 0.31}, "bbbp": {"source": 0.74, "target": 0.96, "change": 0.22}... | bbbp+drd2+plogp | O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCNCC1 | CCN(CC)C1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 | {
"plogp": {
"source": 0.55,
"target": 1.78,
"change": 1.23
},
"qed": {
"source": 0.68,
"target": 0.55,
"change": -0.13
},
"drd2": {
"source": 0.09,
"target": 0.4,
"change": 0.31
},
"bbbp": {
"source": 0.74,
"target": 0.96,
"change": 0.22
},
"mutagenicit... | 5 | train | seen | CCN(CC)C1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:1a48e3d2dc13b7bb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCN(Cc5ccncn5)C4)cc23)ccn1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pena... | <SMILES> Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCN(CC(F)(F)c5ccccc5)C4)cc23)ccn1 </SMILES> | {"source_smiles": "Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCN(Cc5ccncn5)C4)cc23)ccn1", "properties": {"plogp": {"source": 0.62, "target": 1.81, "change": 1.19}, "qed": {"source": 0.51, "target": 0.42, "change": -0.09}, "drd2": {"source": 0.1, "target": 0.82, "change": 0.72}, "bbbp": {"source": 0.54, "target": 0.91, "change": 0.3... | bbbp+drd2+plogp | Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCN(Cc5ccncn5)C4)cc23)ccn1 | Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCN(CC(F)(F)c5ccccc5)C4)cc23)ccn1 | {
"plogp": {
"source": 0.62,
"target": 1.81,
"change": 1.19
},
"qed": {
"source": 0.51,
"target": 0.42,
"change": -0.09
},
"drd2": {
"source": 0.1,
"target": 0.82,
"change": 0.72
},
"bbbp": {
"source": 0.54,
"target": 0.91,
"change": 0.37
},
"mutagenicit... | 5 | train | seen | Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCN(CC(F)(F)c5ccccc5)C4)cc23)ccn1 | bbbp+drd2+plogp |
mumoinstruct:train:6cd35b99bbc07140 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCC4(CC3)CNCCO4)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficien... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCC4(CC3)CNCCO4)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.26, "target": 1.06, "change": 1.32}, "qed": {"source": 0.53, "target": 0.56, "change": 0.03}, "drd2": {"source": 0.08, "target": 0.57, "change": 0.49}, "bbbp": {"source": 0.58, "target": 0.86, "chan... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CCC4(CC3)CNCCO4)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.26,
"target": 1.06,
"change": 1.32
},
"qed": {
"source": 0.53,
"target": 0.56,
"change": 0.03
},
"drd2": {
"source": 0.08,
"target": 0.57,
"change": 0.49
},
"bbbp": {
"source": 0.58,
"target": 0.86,
"change": 0.28
},
"mutagenici... | 5 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:fa15eb7389b32254 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1CC(c2ccncc2)C2(CCN(CCO)CC2)N1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your respo... | <SMILES> O=C1CC(c2ccncc2)C2(CCN(CCc3ccccc3)CC2)N1 </SMILES> | {"source_smiles": "O=C1CC(c2ccncc2)C2(CCN(CCO)CC2)N1", "properties": {"plogp": {"source": -2.09, "target": -0.15, "change": 1.94}, "qed": {"source": 0.84, "target": 0.93, "change": 0.09}, "drd2": {"source": 0.19, "target": 0.73, "change": 0.54}, "bbbp": {"source": 0.65, "target": 0.95, "change": 0.3}, "mutagenicity": {... | bbbp+drd2+plogp | O=C1CC(c2ccncc2)C2(CCN(CCO)CC2)N1 | O=C1CC(c2ccncc2)C2(CCN(CCc3ccccc3)CC2)N1 | {
"plogp": {
"source": -2.09,
"target": -0.15,
"change": 1.94
},
"qed": {
"source": 0.84,
"target": 0.93,
"change": 0.09
},
"drd2": {
"source": 0.19,
"target": 0.73,
"change": 0.54
},
"bbbp": {
"source": 0.65,
"target": 0.95,
"change": 0.3
},
"mutagenici... | 4 | train | seen | O=C1CC(c2ccncc2)C2(CCN(CCc3ccccc3)CC2)N1 | bbbp+drd2+plogp |
mumoinstruct:train:0e057b7e6c60764f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1nc2cc(-n3ncc(C(=O)c4cc5ccc(O)cc5[nH]4)c3N)ccc2[nH]1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penal... | <SMILES> Cc1nc2cc(-n3ncc(C(=O)c4cc5cc(C6CCN(C(C)C)CC6)ccc5[nH]4)c3N)ccc2[nH]1 </SMILES> | {"source_smiles": "Cc1nc2cc(-n3ncc(C(=O)c4cc5ccc(O)cc5[nH]4)c3N)ccc2[nH]1", "properties": {"plogp": {"source": 0.94, "target": 2.06, "change": 1.12}, "qed": {"source": 0.36, "target": 0.31, "change": -0.05}, "drd2": {"source": 0.01, "target": 0.23, "change": 0.22}, "bbbp": {"source": 0.15, "target": 0.52, "change": 0.3... | bbbp+drd2+plogp | Cc1nc2cc(-n3ncc(C(=O)c4cc5ccc(O)cc5[nH]4)c3N)ccc2[nH]1 | Cc1nc2cc(-n3ncc(C(=O)c4cc5cc(C6CCN(C(C)C)CC6)ccc5[nH]4)c3N)ccc2[nH]1 | {
"plogp": {
"source": 0.94,
"target": 2.06,
"change": 1.12
},
"qed": {
"source": 0.36,
"target": 0.31,
"change": -0.05
},
"drd2": {
"source": 0.01,
"target": 0.23,
"change": 0.22
},
"bbbp": {
"source": 0.15,
"target": 0.52,
"change": 0.37
},
"mutagenici... | 4 | train | seen | Cc1nc2cc(-n3ncc(C(=O)c4cc5cc(C6CCN(C(C)C)CC6)ccc5[nH]4)c3N)ccc2[nH]1 | bbbp+drd2+plogp |
mumoinstruct:train:11ae2f6ea302c80b | 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)cc2C)CC1 </SMILES> | {"source_smiles": "CC(=O)N1CCc2cc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)ccc21", "properties": {"plogp": {"source": -0.51, "target": 0.56, "change": 1.07}, "qed": {"source": 0.7, "target": 0.63, "change": -0.07}, "drd2": {"source": 0.01, "target": 0.46, "change": 0.45}, "bbbp": {"source": 0.61, "target": 0.86, "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)cc2C)CC1 | {
"plogp": {
"source": -0.51,
"target": 0.56,
"change": 1.07
},
"qed": {
"source": 0.7,
"target": 0.63,
"change": -0.07
},
"drd2": {
"source": 0.01,
"target": 0.46,
"change": 0.45
},
"bbbp": {
"source": 0.61,
"target": 0.86,
"change": 0.25
},
"mutagenici... | 0 | train | seen | CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)cc2C)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:bb2e2f24903ec2ea | 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(N3CCNCC3)c(F)c21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)... | <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)c(F)c21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)c(F)c21", "properties": {"plogp": {"source": -0.01, "target": 1.58, "change": 1.59}, "qed": {"source": 0.89, "target": 0.68, "change": -0.21}, "drd2": {"source": 0.05, "target": 0.74, "change": 0.69}, "bbbp": {"source": 0.27, "target": 0.52, "change": 0.25}, "muta... | bbbp+drd2+plogp | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)c(F)c21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)c(F)c21 | {
"plogp": {
"source": -0.01,
"target": 1.58,
"change": 1.59
},
"qed": {
"source": 0.89,
"target": 0.68,
"change": -0.21
},
"drd2": {
"source": 0.05,
"target": 0.74,
"change": 0.69
},
"bbbp": {
"source": 0.27,
"target": 0.52,
"change": 0.25
},
"mutagenic... | 4 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)c(F)c21 | bbbp+drd2+plogp |
mumoinstruct:train:52364ef1b3cf4c96 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C(=O)NN(C)C </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition c... | <SMILES> COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C </SMILES> | {"source_smiles": "COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C(=O)NN(C)C", "properties": {"plogp": {"source": 0.09, "target": 1.44, "change": 1.35}, "qed": {"source": 0.28, "target": 0.41, "change": 0.13}, "drd2": {"source": 0.05, "target": 0.34, "change": 0.29}, "bbbp": {"source": 0.42, "target": 0.7... | bbbp+drd2+plogp | COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C(=O)NN(C)C | COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C | {
"plogp": {
"source": 0.09,
"target": 1.44,
"change": 1.35
},
"qed": {
"source": 0.28,
"target": 0.41,
"change": 0.13
},
"drd2": {
"source": 0.05,
"target": 0.34,
"change": 0.29
},
"bbbp": {
"source": 0.42,
"target": 0.78,
"change": 0.36
},
"mutagenicit... | 4 | train | seen | COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C | bbbp+drd2+plogp |
mumoinstruct:train:626bab286fcbb9d5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=S(=O)(c1ccccc1)N1CCN(CC(O)COc2ccc(Cl)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized log... | <SMILES> OC(COc1ccc(Cl)cc1)CN1CCN(Cc2ccc(Cl)cc2)CC1 </SMILES> | {"source_smiles": "O=S(=O)(c1ccccc1)N1CCN(CC(O)COc2ccc(Cl)cc2)CC1", "properties": {"plogp": {"source": 0.75, "target": 1.85, "change": 1.1}, "qed": {"source": 0.76, "target": 0.78, "change": 0.02}, "drd2": {"source": 0.0, "target": 0.36, "change": 0.36}, "bbbp": {"source": 0.56, "target": 0.83, "change": 0.27}, "mutage... | bbbp+drd2+plogp | O=S(=O)(c1ccccc1)N1CCN(CC(O)COc2ccc(Cl)cc2)CC1 | OC(COc1ccc(Cl)cc1)CN1CCN(Cc2ccc(Cl)cc2)CC1 | {
"plogp": {
"source": 0.75,
"target": 1.85,
"change": 1.1
},
"qed": {
"source": 0.76,
"target": 0.78,
"change": 0.02
},
"drd2": {
"source": 0,
"target": 0.36,
"change": 0.36
},
"bbbp": {
"source": 0.56,
"target": 0.83,
"change": 0.27
},
"mutagenicity": ... | 0 | train | seen | OC(COc1ccc(Cl)cc1)CN1CCN(Cc2ccc(Cl)cc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:4a228e077f6db683 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)c1ccc(-c2ccc3ncc4c(c3n2)n(C2CCN(C(=O)CO)CC2)c(=O)n4C)cn1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient... | <SMILES> CN(C)c1ccc(-c2ccc3ncc4c(c3n2)n(C2CCN(CC(F)(F)F)CC2)c(=O)n4C)cn1 </SMILES> | {"source_smiles": "CN(C)c1ccc(-c2ccc3ncc4c(c3n2)n(C2CCN(C(=O)CO)CC2)c(=O)n4C)cn1", "properties": {"plogp": {"source": -0.28, "target": 1.07, "change": 1.35}, "qed": {"source": 0.49, "target": 0.44, "change": -0.05}, "drd2": {"source": 0.01, "target": 0.28, "change": 0.27}, "bbbp": {"source": 0.43, "target": 0.86, "chan... | bbbp+drd2+plogp | CN(C)c1ccc(-c2ccc3ncc4c(c3n2)n(C2CCN(C(=O)CO)CC2)c(=O)n4C)cn1 | CN(C)c1ccc(-c2ccc3ncc4c(c3n2)n(C2CCN(CC(F)(F)F)CC2)c(=O)n4C)cn1 | {
"plogp": {
"source": -0.28,
"target": 1.07,
"change": 1.35
},
"qed": {
"source": 0.49,
"target": 0.44,
"change": -0.05
},
"drd2": {
"source": 0.01,
"target": 0.28,
"change": 0.27
},
"bbbp": {
"source": 0.43,
"target": 0.86,
"change": 0.43
},
"mutagenic... | 4 | train | seen | CN(C)c1ccc(-c2ccc3ncc4c(c3n2)n(C2CCN(CC(F)(F)F)CC2)c(=O)n4C)cn1 | bbbp+drd2+plogp |
mumoinstruct:train:c63b0f23c4c60e76 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCCNC(=O)c1ccc(Cn2c(=S)[nH]c3ccc(Br)cc3c2=O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penali... | <SMILES> CC1CCN(CCCNC(=O)c2ccc(Cn3c(=S)[nH]c4ccc(Br)cc4c3=O)cc2)CC1 </SMILES> | {"source_smiles": "CC(=O)NCCNC(=O)c1ccc(Cn2c(=S)[nH]c3ccc(Br)cc3c2=O)cc1", "properties": {"plogp": {"source": 1.31, "target": 2.58, "change": 1.27}, "qed": {"source": 0.38, "target": 0.34, "change": -0.04}, "drd2": {"source": 0.0, "target": 0.29, "change": 0.29}, "bbbp": {"source": 0.65, "target": 0.88, "change": 0.23}... | bbbp+drd2+plogp | CC(=O)NCCNC(=O)c1ccc(Cn2c(=S)[nH]c3ccc(Br)cc3c2=O)cc1 | CC1CCN(CCCNC(=O)c2ccc(Cn3c(=S)[nH]c4ccc(Br)cc4c3=O)cc2)CC1 | {
"plogp": {
"source": 1.31,
"target": 2.58,
"change": 1.27
},
"qed": {
"source": 0.38,
"target": 0.34,
"change": -0.04
},
"drd2": {
"source": 0,
"target": 0.29,
"change": 0.29
},
"bbbp": {
"source": 0.65,
"target": 0.88,
"change": 0.23
},
"mutagenicity"... | 2 | train | seen | CC1CCN(CCCNC(=O)c2ccc(Cn3c(=S)[nH]c4ccc(Br)cc4c3=O)cc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:8721213e5e92162b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(NC(=O)C(NC(=NS(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)C(C)C)C(N)=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water... | <SMILES> CN1CCC(NC(=NS(=O)(=O)c2ccc(Cl)cc2)N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)CC1 </SMILES> | {"source_smiles": "CC(NC(=O)C(NC(=NS(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)C(C)C)C(N)=O", "properties": {"plogp": {"source": 0.42, "target": 1.88, "change": 1.46}, "qed": {"source": 0.24, "target": 0.34, "change": 0.1}, "drd2": {"source": 0.02, "target": 0.31, "change": 0.29}, "bbbp": {"source": 0.08, "t... | bbbp+drd2+plogp | CC(NC(=O)C(NC(=NS(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)C(C)C)C(N)=O | CN1CCC(NC(=NS(=O)(=O)c2ccc(Cl)cc2)N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)CC1 | {
"plogp": {
"source": 0.42,
"target": 1.88,
"change": 1.46
},
"qed": {
"source": 0.24,
"target": 0.34,
"change": 0.1
},
"drd2": {
"source": 0.02,
"target": 0.31,
"change": 0.29
},
"bbbp": {
"source": 0.08,
"target": 0.28,
"change": 0.2
},
"mutagenicity"... | 4 | train | seen | CN1CCC(NC(=NS(=O)(=O)c2ccc(Cl)cc2)N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:68138e38fd4f79d8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(N2CCN(CC(C)O)CC2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Y... | <SMILES> CCc1ncnc(N2CCN(C3CC3)CC2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(N2CCN(CC(C)O)CC2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -1.13, "target": -0.01, "change": 1.12}, "qed": {"source": 0.78, "target": 0.85, "change": 0.07}, "drd2": {"source": 0.22, "target": 0.65, "change": 0.43}, "bbbp": {"source": 0.43, "target": 0.91, "change": 0.48}, "mutage... | bbbp+drd2+plogp | CCc1ncnc(N2CCN(CC(C)O)CC2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(N2CCN(C3CC3)CC2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -1.13,
"target": -0.01,
"change": 1.12
},
"qed": {
"source": 0.78,
"target": 0.85,
"change": 0.07
},
"drd2": {
"source": 0.22,
"target": 0.65,
"change": 0.43
},
"bbbp": {
"source": 0.43,
"target": 0.91,
"change": 0.48
},
"mutagenic... | 2 | train | seen | CCc1ncnc(N2CCN(C3CC3)CC2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:7acbd30c3dd0d2df | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)c4cc(O)no4)CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4cc(-c5ccc(Cl)cc5)no4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)c4cc(O)no4)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -1.06, "target": 1.19, "change": 2.25}, "qed": {"source": 0.69, "target": 0.5, "change": -0.19}, "drd2": {"source": 0.0, "target": 0.48, "change": 0.48}, "bbbp": {"source": 0.25, "target": 0.51, "change":... | bbbp+drd2+plogp | CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)c4cc(O)no4)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4cc(-c5ccc(Cl)cc5)no4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.06,
"target": 1.19,
"change": 2.25
},
"qed": {
"source": 0.69,
"target": 0.5,
"change": -0.19
},
"drd2": {
"source": 0,
"target": 0.48,
"change": 0.48
},
"bbbp": {
"source": 0.25,
"target": 0.51,
"change": 0.26
},
"mutagenicity"... | 2 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4cc(-c5ccc(Cl)cc5)no4)CC3)c(F)c2)C(=O)O1 | bbbp+drd2+plogp |
mumoinstruct:train:b9f310d94b1ba565 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OC1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized ... | <SMILES> CN1CCC(CNc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1 </SMILES> | {"source_smiles": "OC1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)C1", "properties": {"plogp": {"source": 1.67, "target": 2.8, "change": 1.13}, "qed": {"source": 0.54, "target": 0.52, "change": -0.02}, "drd2": {"source": 0.04, "target": 0.35, "change": 0.31}, "bbbp": {"source": 0.64, "target": 0.91, "change": 0.27}, "m... | bbbp+drd2+plogp | OC1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)C1 | CN1CCC(CNc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1 | {
"plogp": {
"source": 1.67,
"target": 2.8,
"change": 1.13
},
"qed": {
"source": 0.54,
"target": 0.52,
"change": -0.02
},
"drd2": {
"source": 0.04,
"target": 0.35,
"change": 0.31
},
"bbbp": {
"source": 0.64,
"target": 0.91,
"change": 0.27
},
"mutagenicit... | 4 | train | seen | CN1CCC(CNc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:8b96002a3bd06d77 | 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(C(C)=O)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penali... | <SMILES> COc1ccc2c3c([nH]c2c1)C(CO)N(Cc1cccc(F)c1)CC31CCN(C(C)=O)CC1 </SMILES> | {"source_smiles": "COc1ccc2c3c([nH]c2c1)C(CO)N(C(C)=O)CC31CCN(C(C)=O)CC1", "properties": {"plogp": {"source": -0.92, "target": 0.38, "change": 1.3}, "qed": {"source": 0.83, "target": 0.63, "change": -0.2}, "drd2": {"source": 0.0, "target": 0.46, "change": 0.46}, "bbbp": {"source": 0.61, "target": 0.84, "change": 0.23},... | bbbp+drd2+plogp | COc1ccc2c3c([nH]c2c1)C(CO)N(C(C)=O)CC31CCN(C(C)=O)CC1 | COc1ccc2c3c([nH]c2c1)C(CO)N(Cc1cccc(F)c1)CC31CCN(C(C)=O)CC1 | {
"plogp": {
"source": -0.92,
"target": 0.38,
"change": 1.3
},
"qed": {
"source": 0.83,
"target": 0.63,
"change": -0.2
},
"drd2": {
"source": 0,
"target": 0.46,
"change": 0.46
},
"bbbp": {
"source": 0.61,
"target": 0.84,
"change": 0.23
},
"mutagenicity":... | 4 | train | seen | COc1ccc2c3c([nH]c2c1)C(CO)N(Cc1cccc(F)c1)CC31CCN(C(C)=O)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:81abb7871427ed01 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2nccc(C(O)CN3CCC(NC(=O)c4cc5cccnc5[nH]4)CC3)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pena... | <SMILES> COc1ccc2nccc(C(O)CN3CCC(NC(=O)Cc4cccc5c(Br)cccc45)CC3)c2c1 </SMILES> | {"source_smiles": "COc1ccc2nccc(C(O)CN3CCC(NC(=O)c4cc5cccnc5[nH]4)CC3)c2c1", "properties": {"plogp": {"source": 0.62, "target": 2.09, "change": 1.47}, "qed": {"source": 0.42, "target": 0.34, "change": -0.08}, "drd2": {"source": 0.42, "target": 0.73, "change": 0.31}, "bbbp": {"source": 0.22, "target": 0.49, "change": 0.... | bbbp+drd2+plogp | COc1ccc2nccc(C(O)CN3CCC(NC(=O)c4cc5cccnc5[nH]4)CC3)c2c1 | COc1ccc2nccc(C(O)CN3CCC(NC(=O)Cc4cccc5c(Br)cccc45)CC3)c2c1 | {
"plogp": {
"source": 0.62,
"target": 2.09,
"change": 1.47
},
"qed": {
"source": 0.42,
"target": 0.34,
"change": -0.08
},
"drd2": {
"source": 0.42,
"target": 0.73,
"change": 0.31
},
"bbbp": {
"source": 0.22,
"target": 0.49,
"change": 0.27
},
"mutagenici... | 5 | train | seen | COc1ccc2nccc(C(O)CN3CCC(NC(=O)Cc4cccc5c(Br)cccc45)CC3)c2c1 | bbbp+drd2+plogp |
mumoinstruct:train:02eaa6a3b59665e3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (... | <SMILES> Cc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(Cc3ccccc3)CC2)n1 </SMILES> | {"source_smiles": "Cc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)n1", "properties": {"plogp": {"source": 1.36, "target": 2.55, "change": 1.19}, "qed": {"source": 0.55, "target": 0.62, "change": 0.07}, "drd2": {"source": 0.0, "target": 0.22, "change": 0.22}, "bbbp": {"source": 0.65, "target": 0.91, "change": ... | bbbp+drd2+plogp | Cc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)n1 | Cc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(Cc3ccccc3)CC2)n1 | {
"plogp": {
"source": 1.36,
"target": 2.55,
"change": 1.19
},
"qed": {
"source": 0.55,
"target": 0.62,
"change": 0.07
},
"drd2": {
"source": 0,
"target": 0.22,
"change": 0.22
},
"bbbp": {
"source": 0.65,
"target": 0.91,
"change": 0.26
},
"mutagenicity":... | 5 | train | seen | Cc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(Cc3ccccc3)CC2)n1 | bbbp+drd2+plogp |
mumoinstruct:train:9417b649a140951c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CN4N=C(C)CC4=O)CC3)cc21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pe... | <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CN4N=C(C)CC4=O)CC3)cc21", "properties": {"plogp": {"source": -0.25, "target": 1.67, "change": 1.92}, "qed": {"source": 0.77, "target": 0.7, "change": -0.07}, "drd2": {"source": 0.15, "target": 0.68, "change": 0.53}, "bbbp": {"source": 0.36, "target": 0.56, "change": ... | bbbp+drd2+plogp | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CN4N=C(C)CC4=O)CC3)cc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | {
"plogp": {
"source": -0.25,
"target": 1.67,
"change": 1.92
},
"qed": {
"source": 0.77,
"target": 0.7,
"change": -0.07
},
"drd2": {
"source": 0.15,
"target": 0.68,
"change": 0.53
},
"bbbp": {
"source": 0.36,
"target": 0.56,
"change": 0.2
},
"mutagenicit... | 4 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | bbbp+drd2+plogp |
mumoinstruct:train:7c6b21e3480c0e2f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cn(C2CC(NCC(=O)O)C(CO)O2)c(=O)[nH]c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Yo... | <SMILES> CCCN(CCC)C1CC(n2cc(C)c(=O)[nH]c2=O)OC1CO </SMILES> | {"source_smiles": "Cc1cn(C2CC(NCC(=O)O)C(CO)O2)c(=O)[nH]c1=O", "properties": {"plogp": {"source": -3.49, "target": -1.88, "change": 1.61}, "qed": {"source": 0.5, "target": 0.77, "change": 0.27}, "drd2": {"source": 0.0, "target": 0.24, "change": 0.24}, "bbbp": {"source": 0.24, "target": 0.51, "change": 0.27}, "mutagenic... | bbbp+drd2+plogp | Cc1cn(C2CC(NCC(=O)O)C(CO)O2)c(=O)[nH]c1=O | CCCN(CCC)C1CC(n2cc(C)c(=O)[nH]c2=O)OC1CO | {
"plogp": {
"source": -3.49,
"target": -1.88,
"change": 1.61
},
"qed": {
"source": 0.5,
"target": 0.77,
"change": 0.27
},
"drd2": {
"source": 0,
"target": 0.24,
"change": 0.24
},
"bbbp": {
"source": 0.24,
"target": 0.51,
"change": 0.27
},
"mutagenicity"... | 1 | train | seen | CCCN(CCC)C1CC(n2cc(C)c(=O)[nH]c2=O)OC1CO | bbbp+drd2+plogp |
mumoinstruct:train:1d419c038dfb3b4b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)cc2)CC(C)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (... | <SMILES> CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)cc2)CC1 </SMILES> | {"source_smiles": "CC1CN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)cc2)CC(C)O1", "properties": {"plogp": {"source": -0.56, "target": 0.49, "change": 1.05}, "qed": {"source": 0.65, "target": 0.65, "change": 0.0}, "drd2": {"source": 0.01, "target": 0.58, "change": 0.57}, "bbbp": {"source": 0.38, "target": 0.83, "change":... | bbbp+drd2+plogp | CC1CN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)cc2)CC(C)O1 | CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)cc2)CC1 | {
"plogp": {
"source": -0.56,
"target": 0.49,
"change": 1.05
},
"qed": {
"source": 0.65,
"target": 0.65,
"change": 0
},
"drd2": {
"source": 0.01,
"target": 0.58,
"change": 0.57
},
"bbbp": {
"source": 0.38,
"target": 0.83,
"change": 0.45
},
"mutagenicity"... | 2 | train | seen | CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)cc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:d32e00e212c3233f | 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(C(=O)c2ccc3c(c2)OCO3)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeff... | <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(C(=O)c2ccc3c(c2)OCO3)CC1", "properties": {"plogp": {"source": -0.28, "target": 0.77, "change": 1.05}, "qed": {"source": 0.58, "target": 0.6, "change": 0.02}, "drd2": {"source": 0.0, "target": 0.33, "change": 0.33}, "bbbp": {"source": 0.33, "target": 0.73, "c... | bbbp+drd2+plogp | COc1ccc2c3c([nH]c2c1)C(CO)N(C(C)=O)CC31CCN(C(=O)c2ccc3c(c2)OCO3)CC1 | COc1ccc2c3c([nH]c2c1)C(CO)N(C(C)=O)CC31CCN(Cc2ccccc2Cl)CC1 | {
"plogp": {
"source": -0.28,
"target": 0.77,
"change": 1.05
},
"qed": {
"source": 0.58,
"target": 0.6,
"change": 0.02
},
"drd2": {
"source": 0,
"target": 0.33,
"change": 0.33
},
"bbbp": {
"source": 0.33,
"target": 0.73,
"change": 0.4
},
"mutagenicity": ... | 4 | train | seen | COc1ccc2c3c([nH]c2c1)C(CO)N(C(C)=O)CC31CCN(Cc2ccccc2Cl)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:4d3440a93470715c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1NC1CCC(NC(=O)C(C)N)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffici... | <SMILES> CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1NC1CCC(CCN(C)C)CC1 </SMILES> | {"source_smiles": "CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1NC1CCC(NC(=O)C(C)N)CC1", "properties": {"plogp": {"source": 2.05, "target": 3.78, "change": 1.73}, "qed": {"source": 0.33, "target": 0.34, "change": 0.01}, "drd2": {"source": 0.06, "target": 0.29, "change": 0.23}, "bbbp": {"source": 0.49, "target": 0.8, "chan... | bbbp+drd2+plogp | CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1NC1CCC(NC(=O)C(C)N)CC1 | CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1NC1CCC(CCN(C)C)CC1 | {
"plogp": {
"source": 2.05,
"target": 3.78,
"change": 1.73
},
"qed": {
"source": 0.33,
"target": 0.34,
"change": 0.01
},
"drd2": {
"source": 0.06,
"target": 0.29,
"change": 0.23
},
"bbbp": {
"source": 0.49,
"target": 0.8,
"change": 0.31
},
"mutagenicity... | 1 | train | seen | CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1NC1CCC(CCN(C)C)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:bf624b88b4dc1b8a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=c1cc(-c2ccccc2)oc2cc(OCCN(CCO)CCO)cc(O)c12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)... | <SMILES> CCCNCCCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 </SMILES> | {"source_smiles": "O=c1cc(-c2ccccc2)oc2cc(OCCN(CCO)CCO)cc(O)c12", "properties": {"plogp": {"source": 0.43, "target": 2.15, "change": 1.72}, "qed": {"source": 0.52, "target": 0.6, "change": 0.08}, "drd2": {"source": 0.05, "target": 0.51, "change": 0.46}, "bbbp": {"source": 0.39, "target": 0.73, "change": 0.34}, "mutagen... | bbbp+drd2+plogp | O=c1cc(-c2ccccc2)oc2cc(OCCN(CCO)CCO)cc(O)c12 | CCCNCCCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 | {
"plogp": {
"source": 0.43,
"target": 2.15,
"change": 1.72
},
"qed": {
"source": 0.52,
"target": 0.6,
"change": 0.08
},
"drd2": {
"source": 0.05,
"target": 0.51,
"change": 0.46
},
"bbbp": {
"source": 0.39,
"target": 0.73,
"change": 0.34
},
"mutagenicity... | 0 | train | seen | CCCNCCCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 | bbbp+drd2+plogp |
mumoinstruct:train:c4b842f834894cfd | 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> Cc1[nH]c2c(c1-c1ccccc1)CC1(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": -18.58, "change": 9.26}, "qed": {"source": 0.35, "target": 0.55, "change": 0.2}, "drd2": {"source": 0.04, "target": 0.93, "change": 0.89}, "bbbp": {"source": 0.73,... | bbbp+drd2+plogp | CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Cc1[nH]c2c(c1-c1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | {
"plogp": {
"source": -27.84,
"target": -18.58,
"change": 9.26
},
"qed": {
"source": 0.35,
"target": 0.55,
"change": 0.2
},
"drd2": {
"source": 0.04,
"target": 0.93,
"change": 0.89
},
"bbbp": {
"source": 0.73,
"target": 0.94,
"change": 0.21
},
"mutageni... | 4 | train | seen | Cc1[nH]c2c(c1-c1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | bbbp+drd2+plogp |
mumoinstruct:train:dcf7a1da98bb6e0c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNC(=O)N1CCC(NC(=O)c2ccc(Oc3ccc(C#CC4(O)CN5CCC4CC5)cc3)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficien... | <SMILES> O=C(NCc1ccc(F)cc1)c1ccc(Oc2ccc(C#CC3(O)CN4CCC3CC4)cc2)cc1 </SMILES> | {"source_smiles": "CNC(=O)N1CCC(NC(=O)c2ccc(Oc3ccc(C#CC4(O)CN5CCC4CC5)cc3)cc2)CC1", "properties": {"plogp": {"source": -0.62, "target": 0.77, "change": 1.39}, "qed": {"source": 0.56, "target": 0.54, "change": -0.02}, "drd2": {"source": 0.04, "target": 0.26, "change": 0.22}, "bbbp": {"source": 0.4, "target": 0.65, "chan... | bbbp+drd2+plogp | CNC(=O)N1CCC(NC(=O)c2ccc(Oc3ccc(C#CC4(O)CN5CCC4CC5)cc3)cc2)CC1 | O=C(NCc1ccc(F)cc1)c1ccc(Oc2ccc(C#CC3(O)CN4CCC3CC4)cc2)cc1 | {
"plogp": {
"source": -0.62,
"target": 0.77,
"change": 1.39
},
"qed": {
"source": 0.56,
"target": 0.54,
"change": -0.02
},
"drd2": {
"source": 0.04,
"target": 0.26,
"change": 0.22
},
"bbbp": {
"source": 0.4,
"target": 0.65,
"change": 0.25
},
"mutagenici... | 2 | train | seen | O=C(NCc1ccc(F)cc1)c1ccc(Oc2ccc(C#CC3(O)CN4CCC3CC4)cc2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:b874f33da1e133fe | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCCN(C1COc2cccc(OC)c2C1)N1C(=O)c2ccccc2S1(=O)=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized lo... | <SMILES> CCCN(CCN1C(=O)c2ccccc2C1=O)C1COc2cccc(OC)c2C1 </SMILES> | {"source_smiles": "CCCN(C1COc2cccc(OC)c2C1)N1C(=O)c2ccccc2S1(=O)=O", "properties": {"plogp": {"source": -0.32, "target": 0.74, "change": 1.06}, "qed": {"source": 0.76, "target": 0.68, "change": -0.08}, "drd2": {"source": 0.01, "target": 0.54, "change": 0.53}, "bbbp": {"source": 0.73, "target": 0.98, "change": 0.25}, "m... | bbbp+drd2+plogp | CCCN(C1COc2cccc(OC)c2C1)N1C(=O)c2ccccc2S1(=O)=O | CCCN(CCN1C(=O)c2ccccc2C1=O)C1COc2cccc(OC)c2C1 | {
"plogp": {
"source": -0.32,
"target": 0.74,
"change": 1.06
},
"qed": {
"source": 0.76,
"target": 0.68,
"change": -0.08
},
"drd2": {
"source": 0.01,
"target": 0.54,
"change": 0.53
},
"bbbp": {
"source": 0.73,
"target": 0.98,
"change": 0.25
},
"mutagenic... | 5 | train | seen | CCCN(CCN1C(=O)c2ccccc2C1=O)C1COc2cccc(OC)c2C1 | bbbp+drd2+plogp |
mumoinstruct:train:7361a037d873bb0e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(C(C)=O)ccc1OCCCN1CC[NH+](C)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your r... | <SMILES> COc1cc(C(C)=O)ccc1OCCCN1CCC(c2ccccc2)CC1 </SMILES> | {"source_smiles": "COc1cc(C(C)=O)ccc1OCCCN1CC[NH+](C)CC1", "properties": {"plogp": {"source": -1.21, "target": 2.99, "change": 4.2}, "qed": {"source": 0.59, "target": 0.51, "change": -0.08}, "drd2": {"source": 0.02, "target": 0.76, "change": 0.74}, "bbbp": {"source": 0.65, "target": 0.98, "change": 0.33}, "mutagenicity... | bbbp+drd2+plogp | COc1cc(C(C)=O)ccc1OCCCN1CC[NH+](C)CC1 | COc1cc(C(C)=O)ccc1OCCCN1CCC(c2ccccc2)CC1 | {
"plogp": {
"source": -1.21,
"target": 2.99,
"change": 4.2
},
"qed": {
"source": 0.59,
"target": 0.51,
"change": -0.08
},
"drd2": {
"source": 0.02,
"target": 0.76,
"change": 0.74
},
"bbbp": {
"source": 0.65,
"target": 0.98,
"change": 0.33
},
"mutagenici... | 2 | train | seen | COc1cc(C(C)=O)ccc1OCCCN1CCC(c2ccccc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:00509948a596cfde | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OC(COCc1ccc(Cl)cc1)CN1CCN(CC(O)COCc2ccc(Cl)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized... | <SMILES> OC(COCc1ccc(Cl)cc1)CN1CC=C(c2ccccc2)CC1 </SMILES> | {"source_smiles": "OC(COCc1ccc(Cl)cc1)CN1CCN(CC(O)COCc2ccc(Cl)cc2)CC1", "properties": {"plogp": {"source": 0.72, "target": 1.81, "change": 1.09}, "qed": {"source": 0.48, "target": 0.81, "change": 0.33}, "drd2": {"source": 0.18, "target": 0.56, "change": 0.38}, "bbbp": {"source": 0.48, "target": 0.91, "change": 0.43}, "... | bbbp+drd2+plogp | OC(COCc1ccc(Cl)cc1)CN1CCN(CC(O)COCc2ccc(Cl)cc2)CC1 | OC(COCc1ccc(Cl)cc1)CN1CC=C(c2ccccc2)CC1 | {
"plogp": {
"source": 0.72,
"target": 1.81,
"change": 1.09
},
"qed": {
"source": 0.48,
"target": 0.81,
"change": 0.33
},
"drd2": {
"source": 0.18,
"target": 0.56,
"change": 0.38
},
"bbbp": {
"source": 0.48,
"target": 0.91,
"change": 0.43
},
"mutagenicit... | 2 | train | seen | OC(COCc1ccc(Cl)cc1)CN1CC=C(c2ccccc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:6480c2d3986128db | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalize... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(C#N)o4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -1.39, "target": -0.25, "change": 1.14}, "qed": {"source": 0.72, "target": 0.73, "change": 0.01}, "drd2": {"source": 0.0, "target": 0.21, "change": 0.21}, "bbbp": {"source": 0.29, "target": 0.5, "change": 0.21}, ... | bbbp+drd2+plogp | CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(C#N)o4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.39,
"target": -0.25,
"change": 1.14
},
"qed": {
"source": 0.72,
"target": 0.73,
"change": 0.01
},
"drd2": {
"source": 0,
"target": 0.21,
"change": 0.21
},
"bbbp": {
"source": 0.29,
"target": 0.5,
"change": 0.21
},
"mutagenicity"... | 2 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(C#N)o4)CC3)c(F)c2)C(=O)O1 | bbbp+drd2+plogp |
mumoinstruct:train:9e3995df346d68a7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3C)C1O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (p... | <SMILES> CC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3C)C1O5 </SMILES> | {"source_smiles": "CC(=O)NCC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3C)C1O5", "properties": {"plogp": {"source": -22.44, "target": -21.16, "change": 1.28}, "qed": {"source": 0.38, "target": 0.7, "change": 0.32}, "drd2": {"source": 0.02, "target": 0.46, "change": 0.44}, "bbbp": {"source": 0.49, "target": 0.91, "change... | bbbp+drd2+plogp | CC(=O)NCC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3C)C1O5 | CC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3C)C1O5 | {
"plogp": {
"source": -22.44,
"target": -21.16,
"change": 1.28
},
"qed": {
"source": 0.38,
"target": 0.7,
"change": 0.32
},
"drd2": {
"source": 0.02,
"target": 0.46,
"change": 0.44
},
"bbbp": {
"source": 0.49,
"target": 0.91,
"change": 0.42
},
"mutageni... | 2 | train | seen | CC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3C)C1O5 | bbbp+drd2+plogp |
mumoinstruct:train:0c61ad0280e1ec13 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1C(=O)C(=O)c2cc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)ccc21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (... | <SMILES> Cc1cc(-c2cc3ncn(C)c(=O)c3c(N3CCC(CO)C3)n2)ccc1C1CCN(C)CC1 </SMILES> | {"source_smiles": "CN1C(=O)C(=O)c2cc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)ccc21", "properties": {"plogp": {"source": -1.1, "target": 0.28, "change": 1.38}, "qed": {"source": 0.63, "target": 0.66, "change": 0.03}, "drd2": {"source": 0.0, "target": 0.28, "change": 0.28}, "bbbp": {"source": 0.34, "target": 0.85, "change": ... | bbbp+drd2+plogp | CN1C(=O)C(=O)c2cc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)ccc21 | Cc1cc(-c2cc3ncn(C)c(=O)c3c(N3CCC(CO)C3)n2)ccc1C1CCN(C)CC1 | {
"plogp": {
"source": -1.1,
"target": 0.28,
"change": 1.38
},
"qed": {
"source": 0.63,
"target": 0.66,
"change": 0.03
},
"drd2": {
"source": 0,
"target": 0.28,
"change": 0.28
},
"bbbp": {
"source": 0.34,
"target": 0.85,
"change": 0.51
},
"mutagenicity":... | 2 | train | seen | Cc1cc(-c2cc3ncn(C)c(=O)c3c(N3CCC(CO)C3)n2)ccc1C1CCN(C)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:bfcafc84f9ee4533 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(C1CC(N2CCN(c3ncccn3)CC2)CN1C1OC(CO)C(O)C(O)C1O)N1CCC(F)(F)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffici... | <SMILES> NC(=O)N1CC(N2CCN(c3ncccn3)CC2)CC1C(=O)N1CCC(F)(F)C1 </SMILES> | {"source_smiles": "O=C(C1CC(N2CCN(c3ncccn3)CC2)CN1C1OC(CO)C(O)C(O)C1O)N1CCC(F)(F)C1", "properties": {"plogp": {"source": -4.96, "target": -2.23, "change": 2.73}, "qed": {"source": 0.33, "target": 0.75, "change": 0.42}, "drd2": {"source": 0.07, "target": 0.4, "change": 0.33}, "bbbp": {"source": 0.43, "target": 0.92, "ch... | bbbp+drd2+plogp | O=C(C1CC(N2CCN(c3ncccn3)CC2)CN1C1OC(CO)C(O)C(O)C1O)N1CCC(F)(F)C1 | NC(=O)N1CC(N2CCN(c3ncccn3)CC2)CC1C(=O)N1CCC(F)(F)C1 | {
"plogp": {
"source": -4.96,
"target": -2.23,
"change": 2.73
},
"qed": {
"source": 0.33,
"target": 0.75,
"change": 0.42
},
"drd2": {
"source": 0.07,
"target": 0.4,
"change": 0.33
},
"bbbp": {
"source": 0.43,
"target": 0.92,
"change": 0.49
},
"mutagenici... | 2 | train | seen | NC(=O)N1CC(N2CCN(c3ncccn3)CC2)CC1C(=O)N1CCC(F)(F)C1 | bbbp+drd2+plogp |
mumoinstruct:train:6c2cf1a9cae5d500 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)C1CCN(C(=O)CCCOc2ccc3[nH]c4nc(O)nc-4cc3c2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalize... | <SMILES> O=C(CCCOc1ccc2[nH]c3nc(O)nc-3cc2c1)N1CCN(CCc2ccccc2C(F)(F)F)CC1 </SMILES> | {"source_smiles": "O=C(O)C1CCN(C(=O)CCCOc2ccc3[nH]c4nc(O)nc-4cc3c2)CC1", "properties": {"plogp": {"source": 0.48, "target": 1.73, "change": 1.25}, "qed": {"source": 0.54, "target": 0.33, "change": -0.21}, "drd2": {"source": 0.01, "target": 0.72, "change": 0.71}, "bbbp": {"source": 0.51, "target": 0.76, "change": 0.25},... | bbbp+drd2+plogp | O=C(O)C1CCN(C(=O)CCCOc2ccc3[nH]c4nc(O)nc-4cc3c2)CC1 | O=C(CCCOc1ccc2[nH]c3nc(O)nc-3cc2c1)N1CCN(CCc2ccccc2C(F)(F)F)CC1 | {
"plogp": {
"source": 0.48,
"target": 1.73,
"change": 1.25
},
"qed": {
"source": 0.54,
"target": 0.33,
"change": -0.21
},
"drd2": {
"source": 0.01,
"target": 0.72,
"change": 0.71
},
"bbbp": {
"source": 0.51,
"target": 0.76,
"change": 0.25
},
"mutagenici... | 5 | train | seen | O=C(CCCOc1ccc2[nH]c3nc(O)nc-3cc2c1)N1CCN(CCc2ccccc2C(F)(F)F)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:fc77439a7d972c4a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CC4CNCC4C3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pe... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)F)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CC4CNCC4C3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.6, "target": 0.84, "change": 1.44}, "qed": {"source": 0.59, "target": 0.55, "change": -0.04}, "drd2": {"source": 0.05, "target": 0.46, "change": 0.41}, "bbbp": {"source": 0.53, "target": 0.76, "change": ... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC4CNCC4C3)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": -0.6,
"target": 0.84,
"change": 1.44
},
"qed": {
"source": 0.59,
"target": 0.55,
"change": -0.04
},
"drd2": {
"source": 0.05,
"target": 0.46,
"change": 0.41
},
"bbbp": {
"source": 0.53,
"target": 0.76,
"change": 0.23
},
"mutagenici... | 4 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)F)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:4b729cbe49c71072 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(CO)NC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized log... | <SMILES> COc1ccc(OCCNCC(O)COc2ccccc2)cc1 </SMILES> | {"source_smiles": "CC(C)(CO)NC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1", "properties": {"plogp": {"source": -0.15, "target": 0.95, "change": 1.1}, "qed": {"source": 0.33, "target": 0.66, "change": 0.33}, "drd2": {"source": 0.08, "target": 0.71, "change": 0.63}, "bbbp": {"source": 0.15, "target": 0.41, "change": 0.26}, "muta... | bbbp+drd2+plogp | CC(C)(CO)NC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1 | COc1ccc(OCCNCC(O)COc2ccccc2)cc1 | {
"plogp": {
"source": -0.15,
"target": 0.95,
"change": 1.1
},
"qed": {
"source": 0.33,
"target": 0.66,
"change": 0.33
},
"drd2": {
"source": 0.08,
"target": 0.71,
"change": 0.63
},
"bbbp": {
"source": 0.15,
"target": 0.41,
"change": 0.26
},
"mutagenicit... | 5 | train | seen | COc1ccc(OCCNCC(O)COc2ccccc2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:6480c2d3986128db | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalize... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4cc(-c5ccc(Cl)cc5)no4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -1.39, "target": 1.19, "change": 2.58}, "qed": {"source": 0.72, "target": 0.5, "change": -0.22}, "drd2": {"source": 0.0, "target": 0.48, "change": 0.48}, "bbbp": {"source": 0.29, "target": 0.51, "change": 0.22}, ... | bbbp+drd2+plogp | CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4cc(-c5ccc(Cl)cc5)no4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.39,
"target": 1.19,
"change": 2.58
},
"qed": {
"source": 0.72,
"target": 0.5,
"change": -0.22
},
"drd2": {
"source": 0,
"target": 0.48,
"change": 0.48
},
"bbbp": {
"source": 0.29,
"target": 0.51,
"change": 0.22
},
"mutagenicity"... | 2 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4cc(-c5ccc(Cl)cc5)no4)CC3)c(F)c2)C(=O)O1 | bbbp+drd2+plogp |
mumoinstruct:train:cf011d84b26b27a7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccccc1Oc1ccccc1CN1CCC2(CC1)CCN(C(=O)c1ccc[nH]c1=O)CC2 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pe... | <SMILES> COc1ccccc1Oc1ccccc1CN1CCC2(CC1)CCN(C(=O)c1ccc(Cl)cc1)CC2 </SMILES> | {"source_smiles": "COc1ccccc1Oc1ccccc1CN1CCC2(CC1)CCN(C(=O)c1ccc[nH]c1=O)CC2", "properties": {"plogp": {"source": 1.85, "target": 3.48, "change": 1.63}, "qed": {"source": 0.55, "target": 0.38, "change": -0.17}, "drd2": {"source": 0.26, "target": 0.53, "change": 0.27}, "bbbp": {"source": 0.68, "target": 0.89, "change": ... | bbbp+drd2+plogp | COc1ccccc1Oc1ccccc1CN1CCC2(CC1)CCN(C(=O)c1ccc[nH]c1=O)CC2 | COc1ccccc1Oc1ccccc1CN1CCC2(CC1)CCN(C(=O)c1ccc(Cl)cc1)CC2 | {
"plogp": {
"source": 1.85,
"target": 3.48,
"change": 1.63
},
"qed": {
"source": 0.55,
"target": 0.38,
"change": -0.17
},
"drd2": {
"source": 0.26,
"target": 0.53,
"change": 0.27
},
"bbbp": {
"source": 0.68,
"target": 0.89,
"change": 0.21
},
"mutagenici... | 5 | train | seen | COc1ccccc1Oc1ccccc1CN1CCC2(CC1)CCN(C(=O)c1ccc(Cl)cc1)CC2 | bbbp+drd2+plogp |
mumoinstruct:train:b9905eded2325a5c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C(=O)N1CCC(O)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partit... | <SMILES> COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C </SMILES> | {"source_smiles": "COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C(=O)N1CCC(O)CC1", "properties": {"plogp": {"source": 0.37, "target": 1.44, "change": 1.07}, "qed": {"source": 0.29, "target": 0.41, "change": 0.12}, "drd2": {"source": 0.13, "target": 0.34, "change": 0.21}, "bbbp": {"source": 0.22, "target"... | bbbp+drd2+plogp | COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C(=O)N1CCC(O)CC1 | COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C | {
"plogp": {
"source": 0.37,
"target": 1.44,
"change": 1.07
},
"qed": {
"source": 0.29,
"target": 0.41,
"change": 0.12
},
"drd2": {
"source": 0.13,
"target": 0.34,
"change": 0.21
},
"bbbp": {
"source": 0.22,
"target": 0.78,
"change": 0.56
},
"mutagenicit... | 5 | train | seen | COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C | bbbp+drd2+plogp |
mumoinstruct:train:7356553f1bf9a8f0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NCCC(=O)O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penali... | <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C </SMILES> | {"source_smiles": "Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NCCC(=O)O", "properties": {"plogp": {"source": -0.78, "target": 0.32, "change": 1.1}, "qed": {"source": 0.52, "target": 0.9, "change": 0.38}, "drd2": {"source": 0.03, "target": 0.24, "change": 0.21}, "bbbp": {"source": 0.32, "target": 0.82, "change": 0.5}, ... | bbbp+drd2+plogp | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NCCC(=O)O | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C | {
"plogp": {
"source": -0.78,
"target": 0.32,
"change": 1.1
},
"qed": {
"source": 0.52,
"target": 0.9,
"change": 0.38
},
"drd2": {
"source": 0.03,
"target": 0.24,
"change": 0.21
},
"bbbp": {
"source": 0.32,
"target": 0.82,
"change": 0.5
},
"mutagenicity"... | 5 | train | seen | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C | bbbp+drd2+plogp |
mumoinstruct:train:87fd224d70edd3e4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1cnc2cc(-c3ccc(C4CCC(=O)N4)cc3)nc(NC3CCOC3)c2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalize... | <SMILES> Cn1cnc2cc(-c3ccc(C4CCC(N5CCOCC5)CC4)cc3)nc(NC3CCOC3)c2c1=O </SMILES> | {"source_smiles": "Cn1cnc2cc(-c3ccc(C4CCC(=O)N4)cc3)nc(NC3CCOC3)c2c1=O", "properties": {"plogp": {"source": -0.63, "target": 0.65, "change": 1.28}, "qed": {"source": 0.69, "target": 0.59, "change": -0.1}, "drd2": {"source": 0.0, "target": 0.27, "change": 0.27}, "bbbp": {"source": 0.5, "target": 0.8, "change": 0.3}, "mu... | bbbp+drd2+plogp | Cn1cnc2cc(-c3ccc(C4CCC(=O)N4)cc3)nc(NC3CCOC3)c2c1=O | Cn1cnc2cc(-c3ccc(C4CCC(N5CCOCC5)CC4)cc3)nc(NC3CCOC3)c2c1=O | {
"plogp": {
"source": -0.63,
"target": 0.65,
"change": 1.28
},
"qed": {
"source": 0.69,
"target": 0.59,
"change": -0.1
},
"drd2": {
"source": 0,
"target": 0.27,
"change": 0.27
},
"bbbp": {
"source": 0.5,
"target": 0.8,
"change": 0.3
},
"mutagenicity": {... | 1 | train | seen | Cn1cnc2cc(-c3ccc(C4CCC(N5CCOCC5)CC4)cc3)nc(NC3CCOC3)c2c1=O | bbbp+drd2+plogp |
mumoinstruct:train:5bb8914746074811 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2c3c(n(C)c2c1)C(CO)NCC31CCN(S(=O)(=O)c2cccc(F)c2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (... | <SMILES> COc1ccc2c3c(n(C)c2c1)C(CO)NCC31CCN(Cc2ccccc2Cl)CC1 </SMILES> | {"source_smiles": "COc1ccc2c3c(n(C)c2c1)C(CO)NCC31CCN(S(=O)(=O)c2cccc(F)c2)CC1", "properties": {"plogp": {"source": -0.5, "target": 0.55, "change": 1.05}, "qed": {"source": 0.61, "target": 0.64, "change": 0.03}, "drd2": {"source": 0.02, "target": 0.49, "change": 0.47}, "bbbp": {"source": 0.63, "target": 0.87, "change":... | bbbp+drd2+plogp | COc1ccc2c3c(n(C)c2c1)C(CO)NCC31CCN(S(=O)(=O)c2cccc(F)c2)CC1 | COc1ccc2c3c(n(C)c2c1)C(CO)NCC31CCN(Cc2ccccc2Cl)CC1 | {
"plogp": {
"source": -0.5,
"target": 0.55,
"change": 1.05
},
"qed": {
"source": 0.61,
"target": 0.64,
"change": 0.03
},
"drd2": {
"source": 0.02,
"target": 0.49,
"change": 0.47
},
"bbbp": {
"source": 0.63,
"target": 0.87,
"change": 0.24
},
"mutagenicit... | 0 | train | seen | COc1ccc2c3c(n(C)c2c1)C(CO)NCC31CCN(Cc2ccccc2Cl)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:e3a56d55e49401bf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(N2CCC3(CC2)OCCO3)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition c... | <SMILES> Cc1cc(C2CCN(CCCF)CC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 </SMILES> | {"source_smiles": "Cc1cc(N2CCC3(CC2)OCCO3)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12", "properties": {"plogp": {"source": 0.35, "target": 1.79, "change": 1.44}, "qed": {"source": 0.29, "target": 0.22, "change": -0.07}, "drd2": {"source": 0.07, "target": 0.93, "change": 0.86}, "bbbp": {"source": 0.43, "target": 0.... | bbbp+drd2+plogp | Cc1cc(N2CCC3(CC2)OCCO3)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 | Cc1cc(C2CCN(CCCF)CC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 | {
"plogp": {
"source": 0.35,
"target": 1.79,
"change": 1.44
},
"qed": {
"source": 0.29,
"target": 0.22,
"change": -0.07
},
"drd2": {
"source": 0.07,
"target": 0.93,
"change": 0.86
},
"bbbp": {
"source": 0.43,
"target": 0.67,
"change": 0.24
},
"mutagenici... | 0 | train | seen | Cc1cc(C2CCN(CCCF)CC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 | bbbp+drd2+plogp |
mumoinstruct:train:ef35ea8d95d4d67b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient... | <SMILES> O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1cccc2ccccc12 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -18.79, "change": 2.81}, "qed": {"source": 0.34, "target": 0.51, "change": 0.17}, "drd2": {"source": 0.06, "target": 0.54, "change": 0.48}, "bbbp": {"source": 0.52, "target": 0.82, "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)c1cccc2ccccc12 | {
"plogp": {
"source": -21.6,
"target": -18.79,
"change": 2.81
},
"qed": {
"source": 0.34,
"target": 0.51,
"change": 0.17
},
"drd2": {
"source": 0.06,
"target": 0.54,
"change": 0.48
},
"bbbp": {
"source": 0.52,
"target": 0.82,
"change": 0.3
},
"mutagenic... | 2 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1cccc2ccccc12 | bbbp+drd2+plogp |
mumoinstruct:train:30c3610057ffabd7 | 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(CC2CNCC2NCCCc2ccccc2)c1 </SMILES> | {"source_smiles": "Cc1cc(N)nc(CC2CNCC2NCCCO)c1", "properties": {"plogp": {"source": -2.15, "target": -0.17, "change": 1.98}, "qed": {"source": 0.55, "target": 0.68, "change": 0.13}, "drd2": {"source": 0.07, "target": 0.45, "change": 0.38}, "bbbp": {"source": 0.67, "target": 0.94, "change": 0.27}, "mutagenicity": {"sour... | bbbp+drd2+plogp | Cc1cc(N)nc(CC2CNCC2NCCCO)c1 | Cc1cc(N)nc(CC2CNCC2NCCCc2ccccc2)c1 | {
"plogp": {
"source": -2.15,
"target": -0.17,
"change": 1.98
},
"qed": {
"source": 0.55,
"target": 0.68,
"change": 0.13
},
"drd2": {
"source": 0.07,
"target": 0.45,
"change": 0.38
},
"bbbp": {
"source": 0.67,
"target": 0.94,
"change": 0.27
},
"mutagenic... | 5 | train | seen | Cc1cc(N)nc(CC2CNCC2NCCCc2ccccc2)c1 | bbbp+drd2+plogp |
mumoinstruct:train:f0985c34140ad7d3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1N </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP... | <SMILES> CC(C)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 </SMILES> | {"source_smiles": "NC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1N", "properties": {"plogp": {"source": -1.56, "target": 1.26, "change": 2.82}, "qed": {"source": 0.75, "target": 0.85, "change": 0.1}, "drd2": {"source": 0.03, "target": 0.44, "change": 0.41}, "bbbp": {"source": 0.3, "target": 0.68, "change": 0.38}, "mutage... | bbbp+drd2+plogp | NC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1N | CC(C)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | {
"plogp": {
"source": -1.56,
"target": 1.26,
"change": 2.82
},
"qed": {
"source": 0.75,
"target": 0.85,
"change": 0.1
},
"drd2": {
"source": 0.03,
"target": 0.44,
"change": 0.41
},
"bbbp": {
"source": 0.3,
"target": 0.68,
"change": 0.38
},
"mutagenicity... | 1 | train | seen | CC(C)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:f4752803793d7002 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(CCn4ccnc4[N+](=O)[O-])CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffic... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(CCn4ccnc4[N+](=O)[O-])CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -0.91, "target": 0.58, "change": 1.49}, "qed": {"source": 0.45, "target": 0.66, "change": 0.21}, "drd2": {"source": 0.08, "target": 0.51, "change": 0.43}, "bbbp": {"source": 0.48, "target": 0.71, "c... | bbbp+drd2+plogp | CC(=O)NCC1CN(c2ccc(N3CCN(CCn4ccnc4[N+](=O)[O-])CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -0.91,
"target": 0.58,
"change": 1.49
},
"qed": {
"source": 0.45,
"target": 0.66,
"change": 0.21
},
"drd2": {
"source": 0.08,
"target": 0.51,
"change": 0.43
},
"bbbp": {
"source": 0.48,
"target": 0.71,
"change": 0.23
},
"mutagenici... | 4 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 | bbbp+drd2+plogp |
mumoinstruct:train:f6600baa0b55fa75 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(CO)NC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized log... | <SMILES> OC(CNCCOc1ccccc1)COc1ccccc1 </SMILES> | {"source_smiles": "CC(C)(CO)NC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1", "properties": {"plogp": {"source": -0.15, "target": 1.01, "change": 1.16}, "qed": {"source": 0.33, "target": 0.69, "change": 0.36}, "drd2": {"source": 0.08, "target": 0.3, "change": 0.22}, "bbbp": {"source": 0.15, "target": 0.52, "change": 0.37}, "muta... | bbbp+drd2+plogp | CC(C)(CO)NC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1 | OC(CNCCOc1ccccc1)COc1ccccc1 | {
"plogp": {
"source": -0.15,
"target": 1.01,
"change": 1.16
},
"qed": {
"source": 0.33,
"target": 0.69,
"change": 0.36
},
"drd2": {
"source": 0.08,
"target": 0.3,
"change": 0.22
},
"bbbp": {
"source": 0.15,
"target": 0.52,
"change": 0.37
},
"mutagenicit... | 1 | train | seen | OC(CNCCOc1ccccc1)COc1ccccc1 | bbbp+drd2+plogp |
mumoinstruct:train:4658e01371afdd9e | 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)c2cc1OCCNCCN(C)C </SMILES> | {"source_smiles": "COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCC(O)CN", "properties": {"plogp": {"source": 0.77, "target": 1.84, "change": 1.07}, "qed": {"source": 0.57, "target": 0.47, "change": -0.1}, "drd2": {"source": 0.01, "target": 0.62, "change": 0.61}, "bbbp": {"source": 0.64, "target": 0.91, "change": 0.27}, "mutageni... | bbbp+drd2+plogp | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCC(O)CN | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCNCCN(C)C | {
"plogp": {
"source": 0.77,
"target": 1.84,
"change": 1.07
},
"qed": {
"source": 0.57,
"target": 0.47,
"change": -0.1
},
"drd2": {
"source": 0.01,
"target": 0.62,
"change": 0.61
},
"bbbp": {
"source": 0.64,
"target": 0.91,
"change": 0.27
},
"mutagenicit... | 1 | train | seen | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCNCCN(C)C | bbbp+drd2+plogp |
mumoinstruct:train:e09944df66834ee2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(Nc4cnc(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(Nc4cnc(N5CCC(N)C5)nc4)c3c2)cc(Cl)c1O", "properties": {"plogp": {"source": 1.57, "target": 3.39, "change": 1.82}, "qed": {"source": 0.28, "target": 0.24, "change": -0.04}, "drd2": {"source": 0.02, "target": 0.28, "change": 0.26}, "bbbp": {"source": 0.45, "target": 0.75, ... | bbbp+drd2+plogp | COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(Nc4cnc(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": 1.57,
"target": 3.39,
"change": 1.82
},
"qed": {
"source": 0.28,
"target": 0.24,
"change": -0.04
},
"drd2": {
"source": 0.02,
"target": 0.28,
"change": 0.26
},
"bbbp": {
"source": 0.45,
"target": 0.75,
"change": 0.3
},
"mutagenicit... | 4 | train | seen | COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(Nc4ccc(CN5CCN(C)CC5)cc4)c3c2)cc(Cl)c1O | bbbp+drd2+plogp |
mumoinstruct:train:a943ddbb8eea1034 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNCC(O)COc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
... | <SMILES> COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN1CCN(C)CC1 </SMILES> | {"source_smiles": "CNCC(O)COc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC", "properties": {"plogp": {"source": 0.92, "target": 1.97, "change": 1.05}, "qed": {"source": 0.53, "target": 0.59, "change": 0.06}, "drd2": {"source": 0.02, "target": 0.4, "change": 0.38}, "bbbp": {"source": 0.57, "target": 0.94, "change": 0.37}, "mutageni... | bbbp+drd2+plogp | CNCC(O)COc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN1CCN(C)CC1 | {
"plogp": {
"source": 0.92,
"target": 1.97,
"change": 1.05
},
"qed": {
"source": 0.53,
"target": 0.59,
"change": 0.06
},
"drd2": {
"source": 0.02,
"target": 0.4,
"change": 0.38
},
"bbbp": {
"source": 0.57,
"target": 0.94,
"change": 0.37
},
"mutagenicity... | 5 | train | seen | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN1CCN(C)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:79e952ce206498f2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized lo... | <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(N3CCNC(C)C3)c(F)c21", "properties": {"plogp": {"source": -0.42, "target": 1.58, "change": 2.0}, "qed": {"source": 0.88, "target": 0.68, "change": -0.2}, "drd2": {"source": 0.02, "target": 0.74, "change": 0.72}, "bbbp": {"source": 0.26, "target": 0.52, "change": 0.26}, "mut... | bbbp+drd2+plogp | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)c(F)c21 | {
"plogp": {
"source": -0.42,
"target": 1.58,
"change": 2
},
"qed": {
"source": 0.88,
"target": 0.68,
"change": -0.2
},
"drd2": {
"source": 0.02,
"target": 0.74,
"change": 0.72
},
"bbbp": {
"source": 0.26,
"target": 0.52,
"change": 0.26
},
"mutagenicity"... | 5 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)c(F)c21 | bbbp+drd2+plogp |
mumoinstruct:train:b2f66ff086097b65 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(C(=O)NC2CCOC2)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition co... | <SMILES> CCN1CCC(NC(=O)c2cc(OC)c(Nc3ncc(C(F)(F)F)c(Oc4cccc5c4C(=O)N(C)C5)n3)cc2F)CC1 </SMILES> | {"source_smiles": "COc1cc(C(=O)NC2CCOC2)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1", "properties": {"plogp": {"source": 0.89, "target": 1.91, "change": 1.02}, "qed": {"source": 0.41, "target": 0.35, "change": -0.06}, "drd2": {"source": 0.03, "target": 0.23, "change": 0.2}, "bbbp": {"source": 0.61, "target": 0.84... | bbbp+drd2+plogp | COc1cc(C(=O)NC2CCOC2)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1 | CCN1CCC(NC(=O)c2cc(OC)c(Nc3ncc(C(F)(F)F)c(Oc4cccc5c4C(=O)N(C)C5)n3)cc2F)CC1 | {
"plogp": {
"source": 0.89,
"target": 1.91,
"change": 1.02
},
"qed": {
"source": 0.41,
"target": 0.35,
"change": -0.06
},
"drd2": {
"source": 0.03,
"target": 0.23,
"change": 0.2
},
"bbbp": {
"source": 0.61,
"target": 0.84,
"change": 0.23
},
"mutagenicit... | 2 | train | seen | CCN1CCC(NC(=O)c2cc(OC)c(Nc3ncc(C(F)(F)F)c(Oc4cccc5c4C(=O)N(C)C5)n3)cc2F)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(CCOC)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": 0.57, "change": 1.39}, "qed": {"source": 0.61, "target": 0.53, "change": -0.08}, "drd2": {"source": 0.01, "target": 0.31, "change": 0.3}, "bbbp": {"source": 0.44, "target": 0.71, "change": 0.... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(CCOC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.82,
"target": 0.57,
"change": 1.39
},
"qed": {
"source": 0.61,
"target": 0.53,
"change": -0.08
},
"drd2": {
"source": 0.01,
"target": 0.31,
"change": 0.3
},
"bbbp": {
"source": 0.44,
"target": 0.71,
"change": 0.27
},
"mutagenici... | 2 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(CCOC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:54131939085c1126 | 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)cc(F)c5)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": 1.33, "change": 1.24}, "qed": {"source": 0.47, "target": 0.43, "change": -0.04}, "drd2": {"source": 0.29, "target": 0.65, "change": 0.36}, "bbbp": {"source": 0.62, "target": 0.89, "change":... | bbbp+drd2+plogp | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccn[nH]5)C4)CC3C(=O)O)c2c1 | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5cc(F)cc(F)c5)C4)CC3C(=O)O)c2c1 | {
"plogp": {
"source": 0.09,
"target": 1.33,
"change": 1.24
},
"qed": {
"source": 0.47,
"target": 0.43,
"change": -0.04
},
"drd2": {
"source": 0.29,
"target": 0.65,
"change": 0.36
},
"bbbp": {
"source": 0.62,
"target": 0.89,
"change": 0.27
},
"mutagenici... | 2 | train | seen | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5cc(F)cc(F)c5)C4)CC3C(=O)O)c2c1 | 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> Cc1cnccc1C(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -20.0, "change": 1.6}, "qed": {"source": 0.34, "target": 0.65, "change": 0.31}, "drd2": {"source": 0.06, "target": 0.56, "change": 0.5}, "bbbp": {"source": 0.52, "target": 0.8, "change"... | bbbp+drd2+plogp | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | Cc1cnccc1C(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -21.6,
"target": -20,
"change": 1.6
},
"qed": {
"source": 0.34,
"target": 0.65,
"change": 0.31
},
"drd2": {
"source": 0.06,
"target": 0.56,
"change": 0.5
},
"bbbp": {
"source": 0.52,
"target": 0.8,
"change": 0.28
},
"mutagenicity":... | 5 | train | seen | Cc1cnccc1C(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | bbbp+drd2+plogp |
mumoinstruct:train:6ea30a554038866c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCCN(C(=O)OC(C)(C)C)CC4)cc3OC)ncc2Cl)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition co... | <SMILES> C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3C(F)(F)F)ncc2Cl)c1 </SMILES> | {"source_smiles": "C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCCN(C(=O)OC(C)(C)C)CC4)cc3OC)ncc2Cl)c1", "properties": {"plogp": {"source": -0.4, "target": 2.69, "change": 3.09}, "qed": {"source": 0.29, "target": 0.39, "change": 0.1}, "drd2": {"source": 0.02, "target": 0.37, "change": 0.35}, "bbbp": {"source": 0.29, "target": 0.6, ... | bbbp+drd2+plogp | C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCCN(C(=O)OC(C)(C)C)CC4)cc3OC)ncc2Cl)c1 | C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3C(F)(F)F)ncc2Cl)c1 | {
"plogp": {
"source": -0.4,
"target": 2.69,
"change": 3.09
},
"qed": {
"source": 0.29,
"target": 0.39,
"change": 0.1
},
"drd2": {
"source": 0.02,
"target": 0.37,
"change": 0.35
},
"bbbp": {
"source": 0.29,
"target": 0.6,
"change": 0.31
},
"mutagenicity"... | 0 | train | seen | C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3C(F)(F)F)ncc2Cl)c1 | bbbp+drd2+plogp |
mumoinstruct:train:2581acaee57913ca | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(CCCN2CCNCC2C(C)O)cc(OC)c1OC </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your resp... | <SMILES> COc1cc(CCCN2CCNCC2c2ccccc2)cc(OC)c1OC </SMILES> | {"source_smiles": "COc1cc(CCCN2CCNCC2C(C)O)cc(OC)c1OC", "properties": {"plogp": {"source": -0.76, "target": 1.24, "change": 2.0}, "qed": {"source": 0.74, "target": 0.77, "change": 0.03}, "drd2": {"source": 0.11, "target": 0.63, "change": 0.52}, "bbbp": {"source": 0.66, "target": 0.94, "change": 0.28}, "mutagenicity": {... | bbbp+drd2+plogp | COc1cc(CCCN2CCNCC2C(C)O)cc(OC)c1OC | COc1cc(CCCN2CCNCC2c2ccccc2)cc(OC)c1OC | {
"plogp": {
"source": -0.76,
"target": 1.24,
"change": 2
},
"qed": {
"source": 0.74,
"target": 0.77,
"change": 0.03
},
"drd2": {
"source": 0.11,
"target": 0.63,
"change": 0.52
},
"bbbp": {
"source": 0.66,
"target": 0.94,
"change": 0.28
},
"mutagenicity"... | 4 | train | seen | COc1cc(CCCN2CCNCC2c2ccccc2)cc(OC)c1OC | bbbp+drd2+plogp |
mumoinstruct:train:d8ee2882eb2e85d8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1Cn2cc(C(=O)O)c(=O)c3cc(F)c(N4CCNCC4)c(c32)S1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized lo... | <SMILES> CC1Cn2cc(C(=O)O)c(=O)c3cc(F)c(N4CCN(Cc5ccc(F)cc5F)CC4)c(c32)S1 </SMILES> | {"source_smiles": "CC1Cn2cc(C(=O)O)c(=O)c3cc(F)c(N4CCNCC4)c(c32)S1", "properties": {"plogp": {"source": -0.87, "target": 0.81, "change": 1.68}, "qed": {"source": 0.85, "target": 0.6, "change": -0.25}, "drd2": {"source": 0.06, "target": 0.42, "change": 0.36}, "bbbp": {"source": 0.14, "target": 0.34, "change": 0.2}, "mut... | bbbp+drd2+plogp | CC1Cn2cc(C(=O)O)c(=O)c3cc(F)c(N4CCNCC4)c(c32)S1 | CC1Cn2cc(C(=O)O)c(=O)c3cc(F)c(N4CCN(Cc5ccc(F)cc5F)CC4)c(c32)S1 | {
"plogp": {
"source": -0.87,
"target": 0.81,
"change": 1.68
},
"qed": {
"source": 0.85,
"target": 0.6,
"change": -0.25
},
"drd2": {
"source": 0.06,
"target": 0.42,
"change": 0.36
},
"bbbp": {
"source": 0.14,
"target": 0.34,
"change": 0.2
},
"mutagenicit... | 2 | train | seen | CC1Cn2cc(C(=O)O)c(=O)c3cc(F)c(N4CCN(Cc5ccc(F)cc5F)CC4)c(c32)S1 | bbbp+drd2+plogp |
mumoinstruct:train:a71938fda9fe97f8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)NC)CC3)cc21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized... | <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)NC)CC3)cc21", "properties": {"plogp": {"source": 0.1, "target": 1.67, "change": 1.57}, "qed": {"source": 0.77, "target": 0.7, "change": -0.07}, "drd2": {"source": 0.0, "target": 0.68, "change": 0.68}, "bbbp": {"source": 0.24, "target": 0.56, "change": 0.32}, "mu... | bbbp+drd2+plogp | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)NC)CC3)cc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | {
"plogp": {
"source": 0.1,
"target": 1.67,
"change": 1.57
},
"qed": {
"source": 0.77,
"target": 0.7,
"change": -0.07
},
"drd2": {
"source": 0,
"target": 0.68,
"change": 0.68
},
"bbbp": {
"source": 0.24,
"target": 0.56,
"change": 0.32
},
"mutagenicity": ... | 4 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | bbbp+drd2+plogp |
mumoinstruct:train:0de07ff9370bc039 | 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> Cn1cnc2cc(-c3ccc(C4CCC(N5CCOCC5)CC4)cc3)nc(N3CCC(CO)C3)c2c1=O </SMILES> | {"source_smiles": "Cn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(N3CCC(CO)C3)c2c1=O", "properties": {"plogp": {"source": -0.83, "target": 0.4, "change": 1.23}, "qed": {"source": 0.69, "target": 0.57, "change": -0.12}, "drd2": {"source": 0.0, "target": 0.24, "change": 0.24}, "bbbp": {"source": 0.6, "target": 0.8, "change": 0.2}, "mu... | bbbp+drd2+plogp | Cn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(N3CCC(CO)C3)c2c1=O | Cn1cnc2cc(-c3ccc(C4CCC(N5CCOCC5)CC4)cc3)nc(N3CCC(CO)C3)c2c1=O | {
"plogp": {
"source": -0.83,
"target": 0.4,
"change": 1.23
},
"qed": {
"source": 0.69,
"target": 0.57,
"change": -0.12
},
"drd2": {
"source": 0,
"target": 0.24,
"change": 0.24
},
"bbbp": {
"source": 0.6,
"target": 0.8,
"change": 0.2
},
"mutagenicity": {... | 4 | train | seen | Cn1cnc2cc(-c3ccc(C4CCC(N5CCOCC5)CC4)cc3)nc(N3CCC(CO)C3)c2c1=O | 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(c5ccc(F)c(F)c5F)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": 1.37, "change": 1.27}, "qed": {"source": 0.51, "target": 0.38, "change": -0.13}, "drd2": {"source": 0.16, "target": 0.63, "change": 0.47}, "bbbp": {"source": 0.71, "target": 0.93, "change": ... | bbbp+drd2+plogp | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccn(C)n5)C4)CC3C(=O)O)c2c1 | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccc(F)c(F)c5F)C4)CC3C(=O)O)c2c1 | {
"plogp": {
"source": 0.1,
"target": 1.37,
"change": 1.27
},
"qed": {
"source": 0.51,
"target": 0.38,
"change": -0.13
},
"drd2": {
"source": 0.16,
"target": 0.63,
"change": 0.47
},
"bbbp": {
"source": 0.71,
"target": 0.93,
"change": 0.22
},
"mutagenicit... | 4 | train | seen | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccc(F)c(F)c5F)C4)CC3C(=O)O)c2c1 | bbbp+drd2+plogp |
mumoinstruct:train:0c6c1254735fcec6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=c1cccc2n1CC1CC2CN(CC(O)CN2CC3CC(C2)c2cccc(=O)n2C3)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penal... | <SMILES> O=c1cccc2n1CC1CC2CN(Cc2ccc(F)cc2)C1 </SMILES> | {"source_smiles": "O=c1cccc2n1CC1CC2CN(CC(O)CN2CC3CC(C2)c2cccc(=O)n2C3)C1", "properties": {"plogp": {"source": -10.25, "target": -7.38, "change": 2.87}, "qed": {"source": 0.77, "target": 0.85, "change": 0.08}, "drd2": {"source": 0.06, "target": 0.28, "change": 0.22}, "bbbp": {"source": 0.5, "target": 1.0, "change": 0.5... | bbbp+drd2+plogp | O=c1cccc2n1CC1CC2CN(CC(O)CN2CC3CC(C2)c2cccc(=O)n2C3)C1 | O=c1cccc2n1CC1CC2CN(Cc2ccc(F)cc2)C1 | {
"plogp": {
"source": -10.25,
"target": -7.38,
"change": 2.87
},
"qed": {
"source": 0.77,
"target": 0.85,
"change": 0.08
},
"drd2": {
"source": 0.06,
"target": 0.28,
"change": 0.22
},
"bbbp": {
"source": 0.5,
"target": 1,
"change": 0.5
},
"mutagenicity"... | 4 | train | seen | O=c1cccc2n1CC1CC2CN(Cc2ccc(F)cc2)C1 | bbbp+drd2+plogp |
mumoinstruct:train:b1ff212ada15a873 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(=O)c1ccc2[nH]c(-c3ccc(OCCO)cc3)nc2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your... | <SMILES> NC(=O)c1ccc2[nH]c(-c3ccc(OCCC4CCN(Cc5ccc(Cl)cc5)CC4)cc3)nc2c1 </SMILES> | {"source_smiles": "NC(=O)c1ccc2[nH]c(-c3ccc(OCCO)cc3)nc2c1", "properties": {"plogp": {"source": 0.86, "target": 3.29, "change": 2.43}, "qed": {"source": 0.67, "target": 0.33, "change": -0.34}, "drd2": {"source": 0.0, "target": 0.67, "change": 0.67}, "bbbp": {"source": 0.36, "target": 0.64, "change": 0.28}, "mutagenicit... | bbbp+drd2+plogp | NC(=O)c1ccc2[nH]c(-c3ccc(OCCO)cc3)nc2c1 | NC(=O)c1ccc2[nH]c(-c3ccc(OCCC4CCN(Cc5ccc(Cl)cc5)CC4)cc3)nc2c1 | {
"plogp": {
"source": 0.86,
"target": 3.29,
"change": 2.43
},
"qed": {
"source": 0.67,
"target": 0.33,
"change": -0.34
},
"drd2": {
"source": 0,
"target": 0.67,
"change": 0.67
},
"bbbp": {
"source": 0.36,
"target": 0.64,
"change": 0.28
},
"mutagenicity"... | 5 | train | seen | NC(=O)c1ccc2[nH]c(-c3ccc(OCCC4CCN(Cc5ccc(Cl)cc5)CC4)cc3)nc2c1 | bbbp+drd2+plogp |
mumoinstruct:train:6ac16424e80c796e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(C(C)=O)ccc1OCCCN1CC[NH+](C)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your r... | <SMILES> COc1cc(C(C)=O)ccc1OCCCN1CCC(Cc2ccc(F)cc2)CC1 </SMILES> | {"source_smiles": "COc1cc(C(C)=O)ccc1OCCCN1CC[NH+](C)CC1", "properties": {"plogp": {"source": -1.21, "target": 3.01, "change": 4.22}, "qed": {"source": 0.59, "target": 0.45, "change": -0.14}, "drd2": {"source": 0.02, "target": 0.86, "change": 0.84}, "bbbp": {"source": 0.65, "target": 0.98, "change": 0.33}, "mutagenicit... | bbbp+drd2+plogp | COc1cc(C(C)=O)ccc1OCCCN1CC[NH+](C)CC1 | COc1cc(C(C)=O)ccc1OCCCN1CCC(Cc2ccc(F)cc2)CC1 | {
"plogp": {
"source": -1.21,
"target": 3.01,
"change": 4.22
},
"qed": {
"source": 0.59,
"target": 0.45,
"change": -0.14
},
"drd2": {
"source": 0.02,
"target": 0.86,
"change": 0.84
},
"bbbp": {
"source": 0.65,
"target": 0.98,
"change": 0.33
},
"mutagenic... | 0 | train | seen | COc1cc(C(C)=O)ccc1OCCCN1CCC(Cc2ccc(F)cc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:cae4cdb3d59adc21 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(C(=O)NC2CN(C)C2)ccc1Nc1ncc2c(n1)-c1c(nn(C)c1-c1ccccc1Cl)CC2C </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeff... | <SMILES> COc1cc(C(=O)NC2CCN(CC3CC3)CC2)ccc1Nc1ncc2c(n1)-c1c(nn(C)c1-c1ccccc1Cl)CC2C </SMILES> | {"source_smiles": "COc1cc(C(=O)NC2CN(C)C2)ccc1Nc1ncc2c(n1)-c1c(nn(C)c1-c1ccccc1Cl)CC2C", "properties": {"plogp": {"source": 1.23, "target": 2.25, "change": 1.02}, "qed": {"source": 0.37, "target": 0.24, "change": -0.13}, "drd2": {"source": 0.03, "target": 0.27, "change": 0.24}, "bbbp": {"source": 0.55, "target": 0.79, ... | bbbp+drd2+plogp | COc1cc(C(=O)NC2CN(C)C2)ccc1Nc1ncc2c(n1)-c1c(nn(C)c1-c1ccccc1Cl)CC2C | COc1cc(C(=O)NC2CCN(CC3CC3)CC2)ccc1Nc1ncc2c(n1)-c1c(nn(C)c1-c1ccccc1Cl)CC2C | {
"plogp": {
"source": 1.23,
"target": 2.25,
"change": 1.02
},
"qed": {
"source": 0.37,
"target": 0.24,
"change": -0.13
},
"drd2": {
"source": 0.03,
"target": 0.27,
"change": 0.24
},
"bbbp": {
"source": 0.55,
"target": 0.79,
"change": 0.24
},
"mutagenici... | 1 | train | seen | COc1cc(C(=O)NC2CCN(CC3CC3)CC2)ccc1Nc1ncc2c(n1)-c1c(nn(C)c1-c1ccccc1Cl)CC2C | bbbp+drd2+plogp |
mumoinstruct:train:c4b842f834894cfd | 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> Cc1[nH]c2c(c1Cc1ccccc1)CC1(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": -18.64, "change": 9.2}, "qed": {"source": 0.35, "target": 0.53, "change": 0.18}, "drd2": {"source": 0.04, "target": 0.8, "change": 0.76}, "bbbp": {"source": 0.73, ... | bbbp+drd2+plogp | CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Cc1[nH]c2c(c1Cc1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | {
"plogp": {
"source": -27.84,
"target": -18.64,
"change": 9.2
},
"qed": {
"source": 0.35,
"target": 0.53,
"change": 0.18
},
"drd2": {
"source": 0.04,
"target": 0.8,
"change": 0.76
},
"bbbp": {
"source": 0.73,
"target": 0.93,
"change": 0.2
},
"mutagenici... | 4 | train | seen | Cc1[nH]c2c(c1Cc1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | bbbp+drd2+plogp |
mumoinstruct:train:03a58774b98093fc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC(O)Cc1cn(-c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)nn1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penal... | <SMILES> CCN1CCC(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)CC1 </SMILES> | {"source_smiles": "CCC(O)Cc1cn(-c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)nn1", "properties": {"plogp": {"source": -2.99, "target": -1.59, "change": 1.4}, "qed": {"source": 0.59, "target": 0.77, "change": 0.18}, "drd2": {"source": 0.02, "target": 0.7, "change": 0.68}, "bbbp": {"source": 0.75, "target": 0.97, "change": 0.22... | bbbp+drd2+plogp | CCC(O)Cc1cn(-c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)nn1 | CCN1CCC(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)CC1 | {
"plogp": {
"source": -2.99,
"target": -1.59,
"change": 1.4
},
"qed": {
"source": 0.59,
"target": 0.77,
"change": 0.18
},
"drd2": {
"source": 0.02,
"target": 0.7,
"change": 0.68
},
"bbbp": {
"source": 0.75,
"target": 0.97,
"change": 0.22
},
"mutagenicit... | 0 | train | seen | CCN1CCC(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:1273698db8b1cac1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)Nc1nc(-c2ccc(C(C)N)cc2)cc2ncn(C)c(=O)c12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP... | <SMILES> CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(NC(C)C)n3)cc2)CC1 </SMILES> | {"source_smiles": "CC(C)Nc1nc(-c2ccc(C(C)N)cc2)cc2ncn(C)c(=O)c12", "properties": {"plogp": {"source": 0.56, "target": 1.84, "change": 1.28}, "qed": {"source": 0.76, "target": 0.69, "change": -0.07}, "drd2": {"source": 0.0, "target": 0.47, "change": 0.47}, "bbbp": {"source": 0.71, "target": 0.93, "change": 0.22}, "mutag... | bbbp+drd2+plogp | CC(C)Nc1nc(-c2ccc(C(C)N)cc2)cc2ncn(C)c(=O)c12 | CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(NC(C)C)n3)cc2)CC1 | {
"plogp": {
"source": 0.56,
"target": 1.84,
"change": 1.28
},
"qed": {
"source": 0.76,
"target": 0.69,
"change": -0.07
},
"drd2": {
"source": 0,
"target": 0.47,
"change": 0.47
},
"bbbp": {
"source": 0.71,
"target": 0.93,
"change": 0.22
},
"mutagenicity"... | 4 | train | seen | CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(NC(C)C)n3)cc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:b3506aef22441cbd | 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(C)(N)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pe... | <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(C)(N)CC1", "properties": {"plogp": {"source": -4.38, "target": -3.37, "change": 1.01}, "qed": {"source": 0.45, "target": 0.5, "change": 0.05}, "drd2": {"source": 0.01, "target": 0.33, "change": 0.32}, "bbbp": {"source": 0.37, "target": 0.69, "change": ... | bbbp+drd2+plogp | Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCC(O)C(C)(N)CC1 | Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCCN(CCN)CC1 | {
"plogp": {
"source": -4.38,
"target": -3.37,
"change": 1.01
},
"qed": {
"source": 0.45,
"target": 0.5,
"change": 0.05
},
"drd2": {
"source": 0.01,
"target": 0.33,
"change": 0.32
},
"bbbp": {
"source": 0.37,
"target": 0.69,
"change": 0.32
},
"mutagenici... | 1 | train | seen | Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCCN(CCN)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:3de2de591f843dc1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)c4cc(O)no4)CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)c4cc(O)no4)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -1.06, "target": 0.58, "change": 1.64}, "qed": {"source": 0.69, "target": 0.66, "change": -0.03}, "drd2": {"source": 0.0, "target": 0.51, "change": 0.51}, "bbbp": {"source": 0.25, "target": 0.71, "change"... | bbbp+drd2+plogp | CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)c4cc(O)no4)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.06,
"target": 0.58,
"change": 1.64
},
"qed": {
"source": 0.69,
"target": 0.66,
"change": -0.03
},
"drd2": {
"source": 0,
"target": 0.51,
"change": 0.51
},
"bbbp": {
"source": 0.25,
"target": 0.71,
"change": 0.46
},
"mutagenicity... | 1 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 | bbbp+drd2+plogp |
mumoinstruct:train:b99a215337a73c7f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2nccc(C(O)CN3CCC(NCc4ccc5nc[nH]c(=O)c5c4)CC3)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pen... | <SMILES> COc1ccc2nccc(C(O)CN3CCC(NCc4cc5c(Cl)cc(Cl)cc5[nH]4)CC3)c2c1 </SMILES> | {"source_smiles": "COc1ccc2nccc(C(O)CN3CCC(NCc4ccc5nc[nH]c(=O)c5c4)CC3)c2c1", "properties": {"plogp": {"source": 0.36, "target": 2.06, "change": 1.7}, "qed": {"source": 0.39, "target": 0.32, "change": -0.07}, "drd2": {"source": 0.24, "target": 0.94, "change": 0.7}, "bbbp": {"source": 0.32, "target": 0.57, "change": 0.2... | bbbp+drd2+plogp | COc1ccc2nccc(C(O)CN3CCC(NCc4ccc5nc[nH]c(=O)c5c4)CC3)c2c1 | COc1ccc2nccc(C(O)CN3CCC(NCc4cc5c(Cl)cc(Cl)cc5[nH]4)CC3)c2c1 | {
"plogp": {
"source": 0.36,
"target": 2.06,
"change": 1.7
},
"qed": {
"source": 0.39,
"target": 0.32,
"change": -0.07
},
"drd2": {
"source": 0.24,
"target": 0.94,
"change": 0.7
},
"bbbp": {
"source": 0.32,
"target": 0.57,
"change": 0.25
},
"mutagenicity... | 5 | train | seen | COc1ccc2nccc(C(O)CN3CCC(NCc4cc5c(Cl)cc(Cl)cc5[nH]4)CC3)c2c1 | bbbp+drd2+plogp |
mumoinstruct:train:f68b130a2a62edbc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OCCN1CCN(c2nc(Nc3ccc(F)cc3)c3cn[nH]c3n2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
... | <SMILES> OCCN1CCN(c2nc(Nc3ccc(F)cc3)c3ccccc3n2)CC1 </SMILES> | {"source_smiles": "OCCN1CCN(c2nc(Nc3ccc(F)cc3)c3cn[nH]c3n2)CC1", "properties": {"plogp": {"source": 0.13, "target": 1.45, "change": 1.32}, "qed": {"source": 0.63, "target": 0.72, "change": 0.09}, "drd2": {"source": 0.08, "target": 0.32, "change": 0.24}, "bbbp": {"source": 0.66, "target": 0.89, "change": 0.23}, "mutagen... | bbbp+drd2+plogp | OCCN1CCN(c2nc(Nc3ccc(F)cc3)c3cn[nH]c3n2)CC1 | OCCN1CCN(c2nc(Nc3ccc(F)cc3)c3ccccc3n2)CC1 | {
"plogp": {
"source": 0.13,
"target": 1.45,
"change": 1.32
},
"qed": {
"source": 0.63,
"target": 0.72,
"change": 0.09
},
"drd2": {
"source": 0.08,
"target": 0.32,
"change": 0.24
},
"bbbp": {
"source": 0.66,
"target": 0.89,
"change": 0.23
},
"mutagenicit... | 5 | train | seen | OCCN1CCN(c2nc(Nc3ccc(F)cc3)c3ccccc3n2)CC1 | 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(c5ccc(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": 1.73, "change": 1.64}, "qed": {"source": 0.47, "target": 0.38, "change": -0.09}, "drd2": {"source": 0.29, "target": 0.78, "change": 0.49}, "bbbp": {"source": 0.62, "target": 0.88, "change":... | bbbp+drd2+plogp | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccn[nH]5)C4)CC3C(=O)O)c2c1 | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccc(Cl)cc5F)C4)CC3C(=O)O)c2c1 | {
"plogp": {
"source": 0.09,
"target": 1.73,
"change": 1.64
},
"qed": {
"source": 0.47,
"target": 0.38,
"change": -0.09
},
"drd2": {
"source": 0.29,
"target": 0.78,
"change": 0.49
},
"bbbp": {
"source": 0.62,
"target": 0.88,
"change": 0.26
},
"mutagenici... | 4 | train | seen | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccc(Cl)cc5F)C4)CC3C(=O)O)c2c1 | bbbp+drd2+plogp |
mumoinstruct:train:a63c55a4d8809d75 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-w... | <SMILES> Oc1ccc2c3c1OC1c4nc5ccccc5nc4CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -29.03, "target": -26.47, "change": 2.56}, "qed": {"source": 0.25, "target": 0.65, "change": 0.4}, "drd2": {"source": 0.03, "target": 0.69, "change": 0.66}, "bbbp": {"source": ... | bbbp+drd2+plogp | NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1c4nc5ccccc5nc4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -29.03,
"target": -26.47,
"change": 2.56
},
"qed": {
"source": 0.25,
"target": 0.65,
"change": 0.4
},
"drd2": {
"source": 0.03,
"target": 0.69,
"change": 0.66
},
"bbbp": {
"source": 0.62,
"target": 0.96,
"change": 0.34
},
"mutageni... | 0 | train | seen | Oc1ccc2c3c1OC1c4nc5ccccc5nc4CC4(O)C(C2)N(CC2CC2)CCC314 | bbbp+drd2+plogp |
mumoinstruct:train:2ec9912661de9983 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(CC(=O)NC(C)C)c4ccccc43)CC2)C(C)C)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeff... | <SMILES> COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4cccs4)c4ccccc43)CC2)C(C)C)c1 </SMILES> | {"source_smiles": "COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(CC(=O)NC(C)C)c4ccccc43)CC2)C(C)C)c1", "properties": {"plogp": {"source": 1.65, "target": 2.74, "change": 1.09}, "qed": {"source": 0.38, "target": 0.24, "change": -0.14}, "drd2": {"source": 0.06, "target": 0.41, "change": 0.35}, "bbbp": {"source": 0.6, "target": 0.81, "... | bbbp+drd2+plogp | COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(CC(=O)NC(C)C)c4ccccc43)CC2)C(C)C)c1 | COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4cccs4)c4ccccc43)CC2)C(C)C)c1 | {
"plogp": {
"source": 1.65,
"target": 2.74,
"change": 1.09
},
"qed": {
"source": 0.38,
"target": 0.24,
"change": -0.14
},
"drd2": {
"source": 0.06,
"target": 0.41,
"change": 0.35
},
"bbbp": {
"source": 0.6,
"target": 0.81,
"change": 0.21
},
"mutagenicit... | 2 | train | seen | COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4cccs4)c4ccccc43)CC2)C(C)C)c1 | bbbp+drd2+plogp |
mumoinstruct:train:6ed8fa90ea545be8 | 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]cc2CNC2CCN(C3CC3)CC2)c1 </SMILES> | {"source_smiles": "COc1cccc(-c2n[nH]cc2CNC2CCC[NH+](C)C2)c1", "properties": {"plogp": {"source": -2.5, "target": 0.94, "change": 3.44}, "qed": {"source": 0.77, "target": 0.86, "change": 0.09}, "drd2": {"source": 0.02, "target": 0.81, "change": 0.79}, "bbbp": {"source": 0.49, "target": 0.97, "change": 0.48}, "mutagenici... | bbbp+drd2+plogp | COc1cccc(-c2n[nH]cc2CNC2CCC[NH+](C)C2)c1 | COc1cccc(-c2n[nH]cc2CNC2CCN(C3CC3)CC2)c1 | {
"plogp": {
"source": -2.5,
"target": 0.94,
"change": 3.44
},
"qed": {
"source": 0.77,
"target": 0.86,
"change": 0.09
},
"drd2": {
"source": 0.02,
"target": 0.81,
"change": 0.79
},
"bbbp": {
"source": 0.49,
"target": 0.97,
"change": 0.48
},
"mutagenicit... | 1 | train | seen | COc1cccc(-c2n[nH]cc2CNC2CCN(C3CC3)CC2)c1 | bbbp+drd2+plogp |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.