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:84f1a6387faed7a0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CC1CC(O)CO1)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penaliz... | <SMILES> CC(C)CCC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 </SMILES> | {"source_smiles": "O=C(CC1CC(O)CO1)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1", "properties": {"plogp": {"source": -1.02, "target": 1.5, "change": 2.52}, "qed": {"source": 0.64, "target": 0.69, "change": 0.05}, "drd2": {"source": 0.28, "target": 0.69, "change": 0.41}, "bbbp": {"source": 0.76, "target": 0.97, "change": 0.21},... | bbbp+drd2+plogp | O=C(CC1CC(O)CO1)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | CC(C)CCC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | {
"plogp": {
"source": -1.02,
"target": 1.5,
"change": 2.52
},
"qed": {
"source": 0.64,
"target": 0.69,
"change": 0.05
},
"drd2": {
"source": 0.28,
"target": 0.69,
"change": 0.41
},
"bbbp": {
"source": 0.76,
"target": 0.97,
"change": 0.21
},
"mutagenicit... | 0 | train | seen | CC(C)CCC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:ef35ea8d95d4d67b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient... | <SMILES> O=C(Cc1ccccc1)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": -19.6, "change": 2.0}, "qed": {"source": 0.34, "target": 0.64, "change": 0.3}, "drd2": {"source": 0.06, "target": 0.4, "change": 0.34}, "bbbp": {"source": 0.52, "target": 0.8, "change":... | bbbp+drd2+plogp | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | O=C(Cc1ccccc1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -21.6,
"target": -19.6,
"change": 2
},
"qed": {
"source": 0.34,
"target": 0.64,
"change": 0.3
},
"drd2": {
"source": 0.06,
"target": 0.4,
"change": 0.34
},
"bbbp": {
"source": 0.52,
"target": 0.8,
"change": 0.28
},
"mutagenicity": ... | 2 | train | seen | O=C(Cc1ccccc1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | bbbp+drd2+plogp |
mumoinstruct:train:7ab31046a7c80fff | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOC(=O)CN1CCN(C(=O)CCCOc2ccc3[nH]c4nc(O)nc-4cc3c2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penal... | <SMILES> O=C(CCCOc1ccc2[nH]c3nc(O)nc-3cc2c1)N1CCN(CCc2ccccc2C(F)(F)F)CC1 </SMILES> | {"source_smiles": "CCOC(=O)CN1CCN(C(=O)CCCOc2ccc3[nH]c4nc(O)nc-4cc3c2)CC1", "properties": {"plogp": {"source": 0.02, "target": 1.73, "change": 1.71}, "qed": {"source": 0.4, "target": 0.33, "change": -0.07}, "drd2": {"source": 0.05, "target": 0.72, "change": 0.67}, "bbbp": {"source": 0.53, "target": 0.76, "change": 0.23... | bbbp+drd2+plogp | CCOC(=O)CN1CCN(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": 0.02,
"target": 1.73,
"change": 1.71
},
"qed": {
"source": 0.4,
"target": 0.33,
"change": -0.07
},
"drd2": {
"source": 0.05,
"target": 0.72,
"change": 0.67
},
"bbbp": {
"source": 0.53,
"target": 0.76,
"change": 0.23
},
"mutagenicit... | 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)N3CCC(N4CCOCC4)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": 0.77, "change": 1.37}, "qed": {"source": 0.59, "target": 0.53, "change": -0.06}, "drd2": {"source": 0.05, "target": 0.35, "change": 0.3}, "bbbp": {"source": 0.53, "target": 0.75, "change": 0... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC4CNCC4C3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCOCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.6,
"target": 0.77,
"change": 1.37
},
"qed": {
"source": 0.59,
"target": 0.53,
"change": -0.06
},
"drd2": {
"source": 0.05,
"target": 0.35,
"change": 0.3
},
"bbbp": {
"source": 0.53,
"target": 0.75,
"change": 0.22
},
"mutagenicit... | 4 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCOCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:601ffe2b93b21402 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C(C)CO)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficien... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCN(C(C)CO)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": 0.11, "target": 1.43, "change": 1.32}, "qed": {"source": 0.51, "target": 0.53, "change": 0.02}, "drd2": {"source": 0.2, "target": 0.57, "change": 0.37}, "bbbp": {"source": 0.33, "target": 0.81, "change... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CCN(C(C)CO)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": 0.11,
"target": 1.43,
"change": 1.32
},
"qed": {
"source": 0.51,
"target": 0.53,
"change": 0.02
},
"drd2": {
"source": 0.2,
"target": 0.57,
"change": 0.37
},
"bbbp": {
"source": 0.33,
"target": 0.81,
"change": 0.48
},
"mutagenicity... | 2 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:ad0e51e63cfb029e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)Nc1nc(-c2ccc(N)c(N)c2)cc2ncn(C)c(=O)c12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)... | <SMILES> Cc1cc(-c2cc3ncn(C)c(=O)c3c(NC(C)C)n2)ccc1C1CCN(C)CC1 </SMILES> | {"source_smiles": "CC(C)Nc1nc(-c2ccc(N)c(N)c2)cc2ncn(C)c(=O)c12", "properties": {"plogp": {"source": 0.3, "target": 1.62, "change": 1.32}, "qed": {"source": 0.64, "target": 0.71, "change": 0.07}, "drd2": {"source": 0.0, "target": 0.29, "change": 0.29}, "bbbp": {"source": 0.44, "target": 0.93, "change": 0.49}, "mutageni... | bbbp+drd2+plogp | CC(C)Nc1nc(-c2ccc(N)c(N)c2)cc2ncn(C)c(=O)c12 | Cc1cc(-c2cc3ncn(C)c(=O)c3c(NC(C)C)n2)ccc1C1CCN(C)CC1 | {
"plogp": {
"source": 0.3,
"target": 1.62,
"change": 1.32
},
"qed": {
"source": 0.64,
"target": 0.71,
"change": 0.07
},
"drd2": {
"source": 0,
"target": 0.29,
"change": 0.29
},
"bbbp": {
"source": 0.44,
"target": 0.93,
"change": 0.49
},
"mutagenicity": ... | 5 | train | seen | Cc1cc(-c2cc3ncn(C)c(=O)c3c(NC(C)C)n2)ccc1C1CCN(C)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:dea2f73c65d60edc | 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)NCN2c1ccc(F)cc1)c1ccc(F)cc1 </SMILES> | {"source_smiles": "O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1ccc2c(c1)C(=O)OC2=O", "properties": {"plogp": {"source": -0.84, "target": 0.24, "change": 1.08}, "qed": {"source": 0.51, "target": 0.79, "change": 0.28}, "drd2": {"source": 0.18, "target": 0.92, "change": 0.74}, "bbbp": {"source": 0.67, "target": 0.91, "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)NCN2c1ccc(F)cc1)c1ccc(F)cc1 | {
"plogp": {
"source": -0.84,
"target": 0.24,
"change": 1.08
},
"qed": {
"source": 0.51,
"target": 0.79,
"change": 0.28
},
"drd2": {
"source": 0.18,
"target": 0.92,
"change": 0.74
},
"bbbp": {
"source": 0.67,
"target": 0.91,
"change": 0.24
},
"mutagenici... | 0 | train | seen | O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(F)cc1)c1ccc(F)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:91e1a7ca385b014a | 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)NN </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized log... | <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1CCc2ccccc2C1 </SMILES> | {"source_smiles": "Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NN", "properties": {"plogp": {"source": -1.26, "target": 0.57, "change": 1.83}, "qed": {"source": 0.35, "target": 0.91, "change": 0.56}, "drd2": {"source": 0.06, "target": 0.29, "change": 0.23}, "bbbp": {"source": 0.28, "target": 0.82, "change": 0.54}, "mut... | bbbp+drd2+plogp | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NN | Cc1cc(O)cc(C)c1CC(N)C(=O)N1CCc2ccccc2C1 | {
"plogp": {
"source": -1.26,
"target": 0.57,
"change": 1.83
},
"qed": {
"source": 0.35,
"target": 0.91,
"change": 0.56
},
"drd2": {
"source": 0.06,
"target": 0.29,
"change": 0.23
},
"bbbp": {
"source": 0.28,
"target": 0.82,
"change": 0.54
},
"mutagenici... | 5 | train | seen | Cc1cc(O)cc(C)c1CC(N)C(=O)N1CCc2ccccc2C1 | bbbp+drd2+plogp |
mumoinstruct:train:6dbae7d2439befd7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC12CCC3c4ccc(O)cc4CCC3C1CC(O)C2O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your respo... | <SMILES> CN(C)C1CCC2C3CCc4cc(O)ccc4C3CCC21C </SMILES> | {"source_smiles": "CC12CCC3c4ccc(O)cc4CCC3C1CC(O)C2O", "properties": {"plogp": {"source": -0.73, "target": 0.44, "change": 1.17}, "qed": {"source": 0.69, "target": 0.84, "change": 0.15}, "drd2": {"source": 0.2, "target": 0.49, "change": 0.29}, "bbbp": {"source": 0.59, "target": 0.97, "change": 0.38}, "mutagenicity": {"... | bbbp+drd2+plogp | CC12CCC3c4ccc(O)cc4CCC3C1CC(O)C2O | CN(C)C1CCC2C3CCc4cc(O)ccc4C3CCC21C | {
"plogp": {
"source": -0.73,
"target": 0.44,
"change": 1.17
},
"qed": {
"source": 0.69,
"target": 0.84,
"change": 0.15
},
"drd2": {
"source": 0.2,
"target": 0.49,
"change": 0.29
},
"bbbp": {
"source": 0.59,
"target": 0.97,
"change": 0.38
},
"mutagenicit... | 4 | train | seen | CN(C)C1CCC2C3CCc4cc(O)ccc4C3CCC21C | bbbp+drd2+plogp |
mumoinstruct:train:a26c987588d80b21 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCn1ccnc1[N+](=O)[O-] </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pen... | <SMILES> CCN(CC)CCCOc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC </SMILES> | {"source_smiles": "COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCn1ccnc1[N+](=O)[O-]", "properties": {"plogp": {"source": 1.99, "target": 3.0, "change": 1.01}, "qed": {"source": 0.31, "target": 0.44, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.42, "change": 0.41}, "bbbp": {"source": 0.65, "target": 0.93, "change": 0.2... | bbbp+drd2+plogp | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCn1ccnc1[N+](=O)[O-] | CCN(CC)CCCOc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC | {
"plogp": {
"source": 1.99,
"target": 3,
"change": 1.01
},
"qed": {
"source": 0.31,
"target": 0.44,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0.42,
"change": 0.41
},
"bbbp": {
"source": 0.65,
"target": 0.93,
"change": 0.28
},
"mutagenicity":... | 0 | train | seen | CCN(CC)CCCOc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC | bbbp+drd2+plogp |
mumoinstruct:train:2b91b365d8d0be8e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)C1OC(OC(=O)N2CC(N3CCN(c4ncccn4)CC3)CC2C(=O)N2CCC(F)(F)C2)C(O)C(O)C1O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partitio... | <SMILES> NC(=O)N1CC(N2CCN(c3ncccn3)CC2)CC1C(=O)N1CCC(F)(F)C1 </SMILES> | {"source_smiles": "O=C(O)C1OC(OC(=O)N2CC(N3CCN(c4ncccn4)CC3)CC2C(=O)N2CCC(F)(F)C2)C(O)C(O)C1O", "properties": {"plogp": {"source": -4.85, "target": -2.23, "change": 2.62}, "qed": {"source": 0.3, "target": 0.75, "change": 0.45}, "drd2": {"source": 0.04, "target": 0.4, "change": 0.36}, "bbbp": {"source": 0.46, "target": ... | bbbp+drd2+plogp | O=C(O)C1OC(OC(=O)N2CC(N3CCN(c4ncccn4)CC3)CC2C(=O)N2CCC(F)(F)C2)C(O)C(O)C1O | NC(=O)N1CC(N2CCN(c3ncccn3)CC2)CC1C(=O)N1CCC(F)(F)C1 | {
"plogp": {
"source": -4.85,
"target": -2.23,
"change": 2.62
},
"qed": {
"source": 0.3,
"target": 0.75,
"change": 0.45
},
"drd2": {
"source": 0.04,
"target": 0.4,
"change": 0.36
},
"bbbp": {
"source": 0.46,
"target": 0.92,
"change": 0.46
},
"mutagenicit... | 0 | train | seen | NC(=O)N1CC(N2CCN(c3ncccn3)CC2)CC1C(=O)N1CCC(F)(F)C1 | bbbp+drd2+plogp |
mumoinstruct:train:1b823e5347e6d5e1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+]1CCN(CCC(=O)NC(C)c2ccc(-c3cncnc3)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized lo... | <SMILES> CC1CCCN(CCC(=O)NC(C)c2ccc(-c3cncnc3)cc2)C1 </SMILES> | {"source_smiles": "CC[NH+]1CCN(CCC(=O)NC(C)c2ccc(-c3cncnc3)cc2)CC1", "properties": {"plogp": {"source": -1.62, "target": 1.05, "change": 2.67}, "qed": {"source": 0.76, "target": 0.87, "change": 0.11}, "drd2": {"source": 0.09, "target": 0.32, "change": 0.23}, "bbbp": {"source": 0.22, "target": 0.93, "change": 0.71}, "mu... | bbbp+drd2+plogp | CC[NH+]1CCN(CCC(=O)NC(C)c2ccc(-c3cncnc3)cc2)CC1 | CC1CCCN(CCC(=O)NC(C)c2ccc(-c3cncnc3)cc2)C1 | {
"plogp": {
"source": -1.62,
"target": 1.05,
"change": 2.67
},
"qed": {
"source": 0.76,
"target": 0.87,
"change": 0.11
},
"drd2": {
"source": 0.09,
"target": 0.32,
"change": 0.23
},
"bbbp": {
"source": 0.22,
"target": 0.93,
"change": 0.71
},
"mutagenici... | 0 | train | seen | CC1CCCN(CCC(=O)NC(C)c2ccc(-c3cncnc3)cc2)C1 | bbbp+drd2+plogp |
mumoinstruct:train:229becc04e09fe2a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCC(O)Cn1ccnc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized l... | <SMILES> CCN(CC)CCCOc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC </SMILES> | {"source_smiles": "COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCC(O)Cn1ccnc1", "properties": {"plogp": {"source": 1.22, "target": 3.0, "change": 1.78}, "qed": {"source": 0.43, "target": 0.44, "change": 0.01}, "drd2": {"source": 0.01, "target": 0.42, "change": 0.41}, "bbbp": {"source": 0.34, "target": 0.93, "change": 0.59}, "mut... | bbbp+drd2+plogp | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCC(O)Cn1ccnc1 | CCN(CC)CCCOc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC | {
"plogp": {
"source": 1.22,
"target": 3,
"change": 1.78
},
"qed": {
"source": 0.43,
"target": 0.44,
"change": 0.01
},
"drd2": {
"source": 0.01,
"target": 0.42,
"change": 0.41
},
"bbbp": {
"source": 0.34,
"target": 0.93,
"change": 0.59
},
"mutagenicity":... | 0 | train | seen | CCN(CC)CCCOc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC | bbbp+drd2+plogp |
mumoinstruct:train:891757d75db2f5ef | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(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-wat... | <SMILES> CCC(=O)NCCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -28.47, "target": -19.12, "change": 9.35}, "qed": {"source": 0.3, "target": 0.4, "change": 0.1}, "drd2": {"source": 0.04, "target": 0.36, "change": 0.32}, "bbbp": {"source": 0.64... | bbbp+drd2+plogp | CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | CCC(=O)NCCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -28.47,
"target": -19.12,
"change": 9.35
},
"qed": {
"source": 0.3,
"target": 0.4,
"change": 0.1
},
"drd2": {
"source": 0.04,
"target": 0.36,
"change": 0.32
},
"bbbp": {
"source": 0.64,
"target": 0.86,
"change": 0.22
},
"mutagenici... | 5 | train | seen | CCC(=O)NCCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | bbbp+drd2+plogp |
mumoinstruct:train:6deb61cad5b58cbf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1c2c(c3ccc(-n4ccc(OCc5ccc(F)cn5)cc4=O)cc31)C(=O)NCCC2 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pena... | <SMILES> Cn1c2c(c3ccc(-n4ccc(OCc5ccc(F)cn5)cc4=O)cc31)CN(C1CCC1)CCC2 </SMILES> | {"source_smiles": "Cn1c2c(c3ccc(-n4ccc(OCc5ccc(F)cn5)cc4=O)cc31)C(=O)NCCC2", "properties": {"plogp": {"source": -2.67, "target": -1.54, "change": 1.13}, "qed": {"source": 0.54, "target": 0.42, "change": -0.12}, "drd2": {"source": 0.01, "target": 0.3, "change": 0.29}, "bbbp": {"source": 0.55, "target": 0.95, "change": 0... | bbbp+drd2+plogp | Cn1c2c(c3ccc(-n4ccc(OCc5ccc(F)cn5)cc4=O)cc31)C(=O)NCCC2 | Cn1c2c(c3ccc(-n4ccc(OCc5ccc(F)cn5)cc4=O)cc31)CN(C1CCC1)CCC2 | {
"plogp": {
"source": -2.67,
"target": -1.54,
"change": 1.13
},
"qed": {
"source": 0.54,
"target": 0.42,
"change": -0.12
},
"drd2": {
"source": 0.01,
"target": 0.3,
"change": 0.29
},
"bbbp": {
"source": 0.55,
"target": 0.95,
"change": 0.4
},
"mutagenici... | 5 | train | seen | Cn1c2c(c3ccc(-n4ccc(OCc5ccc(F)cn5)cc4=O)cc31)CN(C1CCC1)CCC2 | bbbp+drd2+plogp |
mumoinstruct:train:fe2141af3a10ec94 | 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> CN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)cc2F)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": 0.16, "change": 1.26}, "qed": {"source": 0.63, "target": 0.66, "change": 0.03}, "drd2": {"source": 0.0, "target": 0.44, "change": 0.44}, "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 | CN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)cc2F)CC1 | {
"plogp": {
"source": -1.1,
"target": 0.16,
"change": 1.26
},
"qed": {
"source": 0.63,
"target": 0.66,
"change": 0.03
},
"drd2": {
"source": 0,
"target": 0.44,
"change": 0.44
},
"bbbp": {
"source": 0.34,
"target": 0.85,
"change": 0.51
},
"mutagenicity":... | 0 | train | seen | CN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)cc2F)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:76ef8dfb687ca191 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC(C)N1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized l... | <SMILES> CC(C)(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 </SMILES> | {"source_smiles": "CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC(C)N1", "properties": {"plogp": {"source": -0.3, "target": 1.2, "change": 1.5}, "qed": {"source": 0.88, "target": 0.88, "change": 0.0}, "drd2": {"source": 0.02, "target": 0.24, "change": 0.22}, "bbbp": {"source": 0.34, "target": 0.7, "change": 0.36}, "mutage... | bbbp+drd2+plogp | CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC(C)N1 | CC(C)(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | {
"plogp": {
"source": -0.3,
"target": 1.2,
"change": 1.5
},
"qed": {
"source": 0.88,
"target": 0.88,
"change": 0
},
"drd2": {
"source": 0.02,
"target": 0.24,
"change": 0.22
},
"bbbp": {
"source": 0.34,
"target": 0.7,
"change": 0.36
},
"mutagenicity": {
... | 2 | train | seen | CC(C)(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:5a92c00cae261b59 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OCC(c1ccccc1)N1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penaliz... | <SMILES> Fc1cccc(CCN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1 </SMILES> | {"source_smiles": "OCC(c1ccccc1)N1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1", "properties": {"plogp": {"source": 0.59, "target": 1.63, "change": 1.04}, "qed": {"source": 0.45, "target": 0.46, "change": 0.01}, "drd2": {"source": 0.4, "target": 0.77, "change": 0.37}, "bbbp": {"source": 0.59, "target": 0.89, "change": 0.3}, "... | bbbp+drd2+plogp | OCC(c1ccccc1)N1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 | Fc1cccc(CCN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1 | {
"plogp": {
"source": 0.59,
"target": 1.63,
"change": 1.04
},
"qed": {
"source": 0.45,
"target": 0.46,
"change": 0.01
},
"drd2": {
"source": 0.4,
"target": 0.77,
"change": 0.37
},
"bbbp": {
"source": 0.59,
"target": 0.89,
"change": 0.3
},
"mutagenicity"... | 2 | train | seen | Fc1cccc(CCN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1 | bbbp+drd2+plogp |
mumoinstruct:train:26fedcb7ba8b8f77 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1C(N)CN1c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)... | <SMILES> CC(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 </SMILES> | {"source_smiles": "CC1C(N)CN1c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1", "properties": {"plogp": {"source": -0.92, "target": 1.08, "change": 2.0}, "qed": {"source": 0.89, "target": 0.89, "change": 0.0}, "drd2": {"source": 0.01, "target": 0.32, "change": 0.31}, "bbbp": {"source": 0.43, "target": 0.63, "change": 0.2}, "mutageni... | bbbp+drd2+plogp | CC1C(N)CN1c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1 | CC(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | {
"plogp": {
"source": -0.92,
"target": 1.08,
"change": 2
},
"qed": {
"source": 0.89,
"target": 0.89,
"change": 0
},
"drd2": {
"source": 0.01,
"target": 0.32,
"change": 0.31
},
"bbbp": {
"source": 0.43,
"target": 0.63,
"change": 0.2
},
"mutagenicity": {
... | 4 | train | seen | CC(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:eb0b073eaffc3724 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CCCO2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient ... | <SMILES> CCN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1 </SMILES> | {"source_smiles": "O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CCCO2)CC1", "properties": {"plogp": {"source": 0.05, "target": 1.07, "change": 1.02}, "qed": {"source": 0.64, "target": 0.74, "change": 0.1}, "drd2": {"source": 0.01, "target": 0.22, "change": 0.21}, "bbbp": {"source": 0.62, "target": 0.88, "change":... | bbbp+drd2+plogp | O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CCCO2)CC1 | CCN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1 | {
"plogp": {
"source": 0.05,
"target": 1.07,
"change": 1.02
},
"qed": {
"source": 0.64,
"target": 0.74,
"change": 0.1
},
"drd2": {
"source": 0.01,
"target": 0.22,
"change": 0.21
},
"bbbp": {
"source": 0.62,
"target": 0.88,
"change": 0.26
},
"mutagenicity... | 0 | train | seen | CCN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:88af4c09dbc301b2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CCN(C(=O)c3cc(C#N)ccn3)CC4)n[nH]c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partiti... | <SMILES> CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CCN(Cc3ccccc3)CC4)n[nH]c2c1 </SMILES> | {"source_smiles": "CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CCN(C(=O)c3cc(C#N)ccn3)CC4)n[nH]c2c1", "properties": {"plogp": {"source": -2.08, "target": -0.93, "change": 1.15}, "qed": {"source": 0.32, "target": 0.3, "change": -0.02}, "drd2": {"source": 0.04, "target": 0.44, "change": 0.4}, "bbbp": {"source": 0.21, "target"... | bbbp+drd2+plogp | CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CCN(C(=O)c3cc(C#N)ccn3)CC4)n[nH]c2c1 | CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CCN(Cc3ccccc3)CC4)n[nH]c2c1 | {
"plogp": {
"source": -2.08,
"target": -0.93,
"change": 1.15
},
"qed": {
"source": 0.32,
"target": 0.3,
"change": -0.02
},
"drd2": {
"source": 0.04,
"target": 0.44,
"change": 0.4
},
"bbbp": {
"source": 0.21,
"target": 0.6,
"change": 0.39
},
"mutagenicit... | 4 | train | seen | CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CCN(Cc3ccccc3)CC4)n[nH]c2c1 | bbbp+drd2+plogp |
mumoinstruct:train:7c24e8840ca3c669 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CC(O)C(O)C4)n3)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (p... | <SMILES> CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(N)C4)n3)cc2)CC1 </SMILES> | {"source_smiles": "CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CC(O)C(O)C4)n3)cc2)CC1", "properties": {"plogp": {"source": -1.78, "target": -0.64, "change": 1.14}, "qed": {"source": 0.6, "target": 0.68, "change": 0.08}, "drd2": {"source": 0.05, "target": 0.35, "change": 0.3}, "bbbp": {"source": 0.18, "target": 0.56, "change": ... | bbbp+drd2+plogp | CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CC(O)C(O)C4)n3)cc2)CC1 | CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(N)C4)n3)cc2)CC1 | {
"plogp": {
"source": -1.78,
"target": -0.64,
"change": 1.14
},
"qed": {
"source": 0.6,
"target": 0.68,
"change": 0.08
},
"drd2": {
"source": 0.05,
"target": 0.35,
"change": 0.3
},
"bbbp": {
"source": 0.18,
"target": 0.56,
"change": 0.38
},
"mutagenicit... | 1 | train | seen | CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(N)C4)n3)cc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:e64349aa39268e6c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)S(=O)(=O)N1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coe... | <SMILES> CC(C)CN1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 </SMILES> | {"source_smiles": "CN(C)S(=O)(=O)N1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1", "properties": {"plogp": {"source": 0.1, "target": 1.56, "change": 1.46}, "qed": {"source": 0.55, "target": 0.6, "change": 0.05}, "drd2": {"source": 0.01, "target": 0.39, "change": 0.38}, "bbbp": {"source": 0.6, "target": 0.88, "c... | bbbp+drd2+plogp | CN(C)S(=O)(=O)N1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 | CC(C)CN1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 | {
"plogp": {
"source": 0.1,
"target": 1.56,
"change": 1.46
},
"qed": {
"source": 0.55,
"target": 0.6,
"change": 0.05
},
"drd2": {
"source": 0.01,
"target": 0.39,
"change": 0.38
},
"bbbp": {
"source": 0.6,
"target": 0.88,
"change": 0.28
},
"mutagenicity":... | 1 | train | seen | CC(C)CN1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:d6b530771d142a56 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OCCNc1cc(-c2cccc(NCc3cccc(F)c3)n2)c(Cl)cn1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Y... | <SMILES> CN(C)C1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1 </SMILES> | {"source_smiles": "OCCNc1cc(-c2cccc(NCc3cccc(F)c3)n2)c(Cl)cn1", "properties": {"plogp": {"source": 2.04, "target": 3.11, "change": 1.07}, "qed": {"source": 0.59, "target": 0.47, "change": -0.12}, "drd2": {"source": 0.01, "target": 0.33, "change": 0.32}, "bbbp": {"source": 0.53, "target": 0.87, "change": 0.34}, "mutagen... | bbbp+drd2+plogp | OCCNc1cc(-c2cccc(NCc3cccc(F)c3)n2)c(Cl)cn1 | CN(C)C1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1 | {
"plogp": {
"source": 2.04,
"target": 3.11,
"change": 1.07
},
"qed": {
"source": 0.59,
"target": 0.47,
"change": -0.12
},
"drd2": {
"source": 0.01,
"target": 0.33,
"change": 0.32
},
"bbbp": {
"source": 0.53,
"target": 0.87,
"change": 0.34
},
"mutagenici... | 2 | train | seen | CN(C)C1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1 | 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(Cc4ccsc4)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": 2.7, "change": 1.05}, "qed": {"source": 0.38, "target": 0.24, "change": -0.14}, "drd2": {"source": 0.06, "target": 0.34, "change": 0.28}, "bbbp": {"source": 0.6, "target": 0.82, "c... | 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(Cc4ccsc4)c4ccccc43)CC2)C(C)C)c1 | {
"plogp": {
"source": 1.65,
"target": 2.7,
"change": 1.05
},
"qed": {
"source": 0.38,
"target": 0.24,
"change": -0.14
},
"drd2": {
"source": 0.06,
"target": 0.34,
"change": 0.28
},
"bbbp": {
"source": 0.6,
"target": 0.82,
"change": 0.22
},
"mutagenicity... | 2 | train | seen | COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4ccsc4)c4ccccc43)CC2)C(C)C)c1 | bbbp+drd2+plogp |
mumoinstruct:train:17573dc33e772ee9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)CCN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
You... | <SMILES> C=C(CCN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1)c1ccccc1 </SMILES> | {"source_smiles": "O=C(O)CCN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1", "properties": {"plogp": {"source": 1.68, "target": 3.22, "change": 1.54}, "qed": {"source": 0.74, "target": 0.42, "change": -0.32}, "drd2": {"source": 0.01, "target": 0.43, "change": 0.42}, "bbbp": {"source": 0.71, "target": 0.93, "change": 0.22}, "mutagenic... | bbbp+drd2+plogp | O=C(O)CCN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1 | C=C(CCN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1)c1ccccc1 | {
"plogp": {
"source": 1.68,
"target": 3.22,
"change": 1.54
},
"qed": {
"source": 0.74,
"target": 0.42,
"change": -0.32
},
"drd2": {
"source": 0.01,
"target": 0.43,
"change": 0.42
},
"bbbp": {
"source": 0.71,
"target": 0.93,
"change": 0.22
},
"mutagenici... | 5 | train | seen | C=C(CCN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1)c1ccccc1 | bbbp+drd2+plogp |
mumoinstruct:train:6b45f07b8e6b07da | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)Nc1nc(-c2ccc(CCO)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(CCO)cc2)cc2ncn(C)c(=O)c12", "properties": {"plogp": {"source": 0.81, "target": 1.84, "change": 1.03}, "qed": {"source": 0.75, "target": 0.69, "change": -0.06}, "drd2": {"source": 0.0, "target": 0.47, "change": 0.47}, "bbbp": {"source": 0.58, "target": 0.93, "change": 0.35}, "mutagen... | bbbp+drd2+plogp | CC(C)Nc1nc(-c2ccc(CCO)cc2)cc2ncn(C)c(=O)c12 | CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(NC(C)C)n3)cc2)CC1 | {
"plogp": {
"source": 0.81,
"target": 1.84,
"change": 1.03
},
"qed": {
"source": 0.75,
"target": 0.69,
"change": -0.06
},
"drd2": {
"source": 0,
"target": 0.47,
"change": 0.47
},
"bbbp": {
"source": 0.58,
"target": 0.93,
"change": 0.35
},
"mutagenicity"... | 1 | train | seen | CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(NC(C)C)n3)cc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:3c92efc474a869ca | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2[nH]cc(CCN=C(N)N)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your response ... | <SMILES> COc1ccc2[nH]cc(CCN(C)C)c2c1 </SMILES> | {"source_smiles": "COc1ccc2[nH]cc(CCN=C(N)N)c2c1", "properties": {"plogp": {"source": 0.17, "target": 1.37, "change": 1.2}, "qed": {"source": 0.54, "target": 0.85, "change": 0.31}, "drd2": {"source": 0.0, "target": 0.67, "change": 0.67}, "bbbp": {"source": 0.65, "target": 0.98, "change": 0.33}, "mutagenicity": {"source... | bbbp+drd2+plogp | COc1ccc2[nH]cc(CCN=C(N)N)c2c1 | COc1ccc2[nH]cc(CCN(C)C)c2c1 | {
"plogp": {
"source": 0.17,
"target": 1.37,
"change": 1.2
},
"qed": {
"source": 0.54,
"target": 0.85,
"change": 0.31
},
"drd2": {
"source": 0,
"target": 0.67,
"change": 0.67
},
"bbbp": {
"source": 0.65,
"target": 0.98,
"change": 0.33
},
"mutagenicity": ... | 4 | train | seen | COc1ccc2[nH]cc(CCN(C)C)c2c1 | bbbp+drd2+plogp |
mumoinstruct:train:887415fa1cb129cb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)N1CCC2(CCN(c3ccc(C(=O)Nc4cc(-c5cccs5)ccc4N)cn3)C2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (p... | <SMILES> Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CCN(CC(F)(F)F)C3)CC2)nc1 </SMILES> | {"source_smiles": "CC(=O)N1CCC2(CCN(c3ccc(C(=O)Nc4cc(-c5cccs5)ccc4N)cn3)C2)C1", "properties": {"plogp": {"source": 0.72, "target": 2.06, "change": 1.34}, "qed": {"source": 0.57, "target": 0.44, "change": -0.13}, "drd2": {"source": 0.01, "target": 0.67, "change": 0.66}, "bbbp": {"source": 0.43, "target": 0.72, "change":... | bbbp+drd2+plogp | CC(=O)N1CCC2(CCN(c3ccc(C(=O)Nc4cc(-c5cccs5)ccc4N)cn3)C2)C1 | Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CCN(CC(F)(F)F)C3)CC2)nc1 | {
"plogp": {
"source": 0.72,
"target": 2.06,
"change": 1.34
},
"qed": {
"source": 0.57,
"target": 0.44,
"change": -0.13
},
"drd2": {
"source": 0.01,
"target": 0.67,
"change": 0.66
},
"bbbp": {
"source": 0.43,
"target": 0.72,
"change": 0.29
},
"mutagenici... | 0 | train | seen | Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CCN(CC(F)(F)F)C3)CC2)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:41052896254a56a4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cnc2ccc(=O)n(CCN3CCC(NC(=O)c4cnc(C)c(C#N)c4)CC3)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pen... | <SMILES> COc1cnc2ccc(=O)n(CCN3CCC(NC(=O)Cc4ccc(Cl)c(Cl)c4)CC3)c2c1 </SMILES> | {"source_smiles": "COc1cnc2ccc(=O)n(CCN3CCC(NC(=O)c4cnc(C)c(C#N)c4)CC3)c2c1", "properties": {"plogp": {"source": 0.2, "target": 1.64, "change": 1.44}, "qed": {"source": 0.61, "target": 0.55, "change": -0.06}, "drd2": {"source": 0.06, "target": 0.71, "change": 0.65}, "bbbp": {"source": 0.49, "target": 0.74, "change": 0.... | bbbp+drd2+plogp | COc1cnc2ccc(=O)n(CCN3CCC(NC(=O)c4cnc(C)c(C#N)c4)CC3)c2c1 | COc1cnc2ccc(=O)n(CCN3CCC(NC(=O)Cc4ccc(Cl)c(Cl)c4)CC3)c2c1 | {
"plogp": {
"source": 0.2,
"target": 1.64,
"change": 1.44
},
"qed": {
"source": 0.61,
"target": 0.55,
"change": -0.06
},
"drd2": {
"source": 0.06,
"target": 0.71,
"change": 0.65
},
"bbbp": {
"source": 0.49,
"target": 0.74,
"change": 0.25
},
"mutagenicit... | 1 | train | seen | COc1cnc2ccc(=O)n(CCN3CCC(NC(=O)Cc4ccc(Cl)c(Cl)c4)CC3)c2c1 | bbbp+drd2+plogp |
mumoinstruct:train:683545a2f58075ab | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOc1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccc(C(N)=O)cc3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penali... | <SMILES> CCOc1ccc(NC(=O)CN2CCN(C3c4ccccc4-c4ccccc43)CC2)cc1 </SMILES> | {"source_smiles": "CCOc1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccc(C(N)=O)cc3)CC2)cc1", "properties": {"plogp": {"source": 0.78, "target": 2.69, "change": 1.91}, "qed": {"source": 0.54, "target": 0.63, "change": 0.09}, "drd2": {"source": 0.0, "target": 0.33, "change": 0.33}, "bbbp": {"source": 0.62, "target": 0.96, "change": 0.34},... | bbbp+drd2+plogp | CCOc1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccc(C(N)=O)cc3)CC2)cc1 | CCOc1ccc(NC(=O)CN2CCN(C3c4ccccc4-c4ccccc43)CC2)cc1 | {
"plogp": {
"source": 0.78,
"target": 2.69,
"change": 1.91
},
"qed": {
"source": 0.54,
"target": 0.63,
"change": 0.09
},
"drd2": {
"source": 0,
"target": 0.33,
"change": 0.33
},
"bbbp": {
"source": 0.62,
"target": 0.96,
"change": 0.34
},
"mutagenicity":... | 2 | train | seen | CCOc1ccc(NC(=O)CN2CCN(C3c4ccccc4-c4ccccc43)CC2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:b6493e69cdc187fb | 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)NC(CO)C(N)=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pen... | <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN </SMILES> | {"source_smiles": "Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(CO)C(N)=O", "properties": {"plogp": {"source": -2.27, "target": -0.6, "change": 1.67}, "qed": {"source": 0.39, "target": 0.78, "change": 0.39}, "drd2": {"source": 0.01, "target": 0.37, "change": 0.36}, "bbbp": {"source": 0.12, "target": 0.69, "change": 0... | bbbp+drd2+plogp | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(CO)C(N)=O | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN | {
"plogp": {
"source": -2.27,
"target": -0.6,
"change": 1.67
},
"qed": {
"source": 0.39,
"target": 0.78,
"change": 0.39
},
"drd2": {
"source": 0.01,
"target": 0.37,
"change": 0.36
},
"bbbp": {
"source": 0.12,
"target": 0.69,
"change": 0.57
},
"mutagenici... | 2 | train | seen | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN | 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(Cc5cc(F)c(Cl)cc5Cl)C4)cc23)ccn1 </SMILES> | {"source_smiles": "Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCN(Cc5ccncn5)C4)cc23)ccn1", "properties": {"plogp": {"source": 0.62, "target": 2.45, "change": 1.83}, "qed": {"source": 0.51, "target": 0.33, "change": -0.18}, "drd2": {"source": 0.1, "target": 0.58, "change": 0.48}, "bbbp": {"source": 0.54, "target": 0.86, "change": 0.3... | bbbp+drd2+plogp | Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCN(Cc5ccncn5)C4)cc23)ccn1 | Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCN(Cc5cc(F)c(Cl)cc5Cl)C4)cc23)ccn1 | {
"plogp": {
"source": 0.62,
"target": 2.45,
"change": 1.83
},
"qed": {
"source": 0.51,
"target": 0.33,
"change": -0.18
},
"drd2": {
"source": 0.1,
"target": 0.58,
"change": 0.48
},
"bbbp": {
"source": 0.54,
"target": 0.86,
"change": 0.32
},
"mutagenicit... | 5 | train | seen | Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCN(Cc5cc(F)c(Cl)cc5Cl)C4)cc23)ccn1 | bbbp+drd2+plogp |
mumoinstruct:train:8e81744b63088e26 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccn[nH]5)C4)CC3C(=O)O)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (p... | <SMILES> COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5c(F)cc(F)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": 1.31, "change": 1.22}, "qed": {"source": 0.47, "target": 0.41, "change": -0.06}, "drd2": {"source": 0.29, "target": 0.55, "change": 0.26}, "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(c5c(F)cc(F)cc5F)C4)CC3C(=O)O)c2c1 | {
"plogp": {
"source": 0.09,
"target": 1.31,
"change": 1.22
},
"qed": {
"source": 0.47,
"target": 0.41,
"change": -0.06
},
"drd2": {
"source": 0.29,
"target": 0.55,
"change": 0.26
},
"bbbp": {
"source": 0.62,
"target": 0.88,
"change": 0.26
},
"mutagenici... | 5 | train | seen | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5c(F)cc(F)cc5F)C4)CC3C(=O)O)c2c1 | bbbp+drd2+plogp |
mumoinstruct:train:d48c837d0dea0ae7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C(#Cc1cc(-c2n[nH]c3c2Cc2cc(Cn4cncn4)ccc2-3)cs1)COc1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pe... | <SMILES> CC1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCOc5ccccc5)c4)n[nH]c2-3)CC1 </SMILES> | {"source_smiles": "C(#Cc1cc(-c2n[nH]c3c2Cc2cc(Cn4cncn4)ccc2-3)cs1)COc1ccccc1", "properties": {"plogp": {"source": 1.83, "target": 3.06, "change": 1.23}, "qed": {"source": 0.38, "target": 0.3, "change": -0.08}, "drd2": {"source": 0.0, "target": 0.35, "change": 0.35}, "bbbp": {"source": 0.67, "target": 0.91, "change": 0.... | bbbp+drd2+plogp | C(#Cc1cc(-c2n[nH]c3c2Cc2cc(Cn4cncn4)ccc2-3)cs1)COc1ccccc1 | CC1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCOc5ccccc5)c4)n[nH]c2-3)CC1 | {
"plogp": {
"source": 1.83,
"target": 3.06,
"change": 1.23
},
"qed": {
"source": 0.38,
"target": 0.3,
"change": -0.08
},
"drd2": {
"source": 0,
"target": 0.35,
"change": 0.35
},
"bbbp": {
"source": 0.67,
"target": 0.91,
"change": 0.24
},
"mutagenicity":... | 4 | train | seen | CC1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCOc5ccccc5)c4)n[nH]c2-3)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:5b67f0e0e8876118 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(S(=O)(=O)N4CCNCC4)cc3)nc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient... | <SMILES> CCN(CC)CCN1CCC(S(=O)(=O)c2ccc(Nc3nnc4cc(-c5cc(O)ccc5Cl)cc(C)c4n3)cc2)CC1 </SMILES> | {"source_smiles": "Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(S(=O)(=O)N4CCNCC4)cc3)nc12", "properties": {"plogp": {"source": 1.44, "target": 2.51, "change": 1.07}, "qed": {"source": 0.37, "target": 0.23, "change": -0.14}, "drd2": {"source": 0.02, "target": 0.22, "change": 0.2}, "bbbp": {"source": 0.24, "target": 0.65, "change... | bbbp+drd2+plogp | Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(S(=O)(=O)N4CCNCC4)cc3)nc12 | CCN(CC)CCN1CCC(S(=O)(=O)c2ccc(Nc3nnc4cc(-c5cc(O)ccc5Cl)cc(C)c4n3)cc2)CC1 | {
"plogp": {
"source": 1.44,
"target": 2.51,
"change": 1.07
},
"qed": {
"source": 0.37,
"target": 0.23,
"change": -0.14
},
"drd2": {
"source": 0.02,
"target": 0.22,
"change": 0.2
},
"bbbp": {
"source": 0.24,
"target": 0.65,
"change": 0.41
},
"mutagenicit... | 2 | train | seen | CCN(CC)CCN1CCC(S(=O)(=O)c2ccc(Nc3nnc4cc(-c5cc(O)ccc5Cl)cc(C)c4n3)cc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:3696b000a38113dc | 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(S(=O)(=O)c4ccc(N)cc4)CC3)cc21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficie... | <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(S(=O)(=O)c4ccc(N)cc4)CC3)cc21", "properties": {"plogp": {"source": 0.53, "target": 1.67, "change": 1.14}, "qed": {"source": 0.54, "target": 0.7, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.68, "change": 0.68}, "bbbp": {"source": 0.21, "target": 0.56, "change... | bbbp+drd2+plogp | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(S(=O)(=O)c4ccc(N)cc4)CC3)cc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | {
"plogp": {
"source": 0.53,
"target": 1.67,
"change": 1.14
},
"qed": {
"source": 0.54,
"target": 0.7,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0.68,
"change": 0.68
},
"bbbp": {
"source": 0.21,
"target": 0.56,
"change": 0.35
},
"mutagenicity": ... | 0 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | bbbp+drd2+plogp |
mumoinstruct:train:84735aa23b5426d2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-wate... | <SMILES> CC(=N)NCc1ccc2[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": -19.34, "change": 9.47}, "qed": {"source": 0.26, "target": 0.29, "change": 0.03}, "drd2": {"source": 0.04, "target": 0.75, "change": 0.71}, "bbbp": {"source": 0.... | bbbp+drd2+plogp | Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 | CC(=N)NCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -28.81,
"target": -19.34,
"change": 9.47
},
"qed": {
"source": 0.26,
"target": 0.29,
"change": 0.03
},
"drd2": {
"source": 0.04,
"target": 0.75,
"change": 0.71
},
"bbbp": {
"source": 0.57,
"target": 0.86,
"change": 0.29
},
"mutagen... | 5 | train | seen | CC(=N)NCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | bbbp+drd2+plogp |
mumoinstruct:train:e8b47c2694bf31cf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> c1c[nH]c(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penaliz... | <SMILES> c1ccc(CC2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1 </SMILES> | {"source_smiles": "c1c[nH]c(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)n1", "properties": {"plogp": {"source": 0.36, "target": 2.38, "change": 2.02}, "qed": {"source": 0.51, "target": 0.49, "change": -0.02}, "drd2": {"source": 0.19, "target": 0.92, "change": 0.73}, "bbbp": {"source": 0.66, "target": 0.93, "change": 0.27}... | bbbp+drd2+plogp | c1c[nH]c(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)n1 | c1ccc(CC2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1 | {
"plogp": {
"source": 0.36,
"target": 2.38,
"change": 2.02
},
"qed": {
"source": 0.51,
"target": 0.49,
"change": -0.02
},
"drd2": {
"source": 0.19,
"target": 0.92,
"change": 0.73
},
"bbbp": {
"source": 0.66,
"target": 0.93,
"change": 0.27
},
"mutagenici... | 4 | train | seen | c1ccc(CC2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:847548413a4c7f82 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COCCNC(=O)C1CCC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CN1Cc1c(F)cccc1OC </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition co... | <SMILES> COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C </SMILES> | {"source_smiles": "COCCNC(=O)C1CCC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CN1Cc1c(F)cccc1OC", "properties": {"plogp": {"source": 0.35, "target": 1.44, "change": 1.09}, "qed": {"source": 0.25, "target": 0.41, "change": 0.16}, "drd2": {"source": 0.06, "target": 0.34, "change": 0.28}, "bbbp": {"source": 0.49, "target": 0.78... | bbbp+drd2+plogp | COCCNC(=O)C1CCC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CN1Cc1c(F)cccc1OC | COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C | {
"plogp": {
"source": 0.35,
"target": 1.44,
"change": 1.09
},
"qed": {
"source": 0.25,
"target": 0.41,
"change": 0.16
},
"drd2": {
"source": 0.06,
"target": 0.34,
"change": 0.28
},
"bbbp": {
"source": 0.49,
"target": 0.78,
"change": 0.29
},
"mutagenicit... | 2 | train | seen | COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C | bbbp+drd2+plogp |
mumoinstruct:train:47063f430261bdbe | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)C(O)CCNC(=NS(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition c... | <SMILES> CN1CCC(NC(=NS(=O)(=O)c2ccc(Cl)cc2)N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)CC1 </SMILES> | {"source_smiles": "O=C(O)C(O)CCNC(=NS(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1", "properties": {"plogp": {"source": 0.58, "target": 1.88, "change": 1.3}, "qed": {"source": 0.27, "target": 0.34, "change": 0.07}, "drd2": {"source": 0.02, "target": 0.31, "change": 0.29}, "bbbp": {"source": 0.03, "target": 0.28... | bbbp+drd2+plogp | O=C(O)C(O)CCNC(=NS(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1 | CN1CCC(NC(=NS(=O)(=O)c2ccc(Cl)cc2)N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)CC1 | {
"plogp": {
"source": 0.58,
"target": 1.88,
"change": 1.3
},
"qed": {
"source": 0.27,
"target": 0.34,
"change": 0.07
},
"drd2": {
"source": 0.02,
"target": 0.31,
"change": 0.29
},
"bbbp": {
"source": 0.03,
"target": 0.28,
"change": 0.25
},
"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:ba89d298c39c3576 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pen... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CC)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)c(Cl)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.45, "target": 1.25, "change": 1.7}, "qed": {"source": 0.59, "target": 0.58, "change": -0.01}, "drd2": {"source": 0.01, "target": 0.25, "change": 0.24}, "bbbp": {"source": 0.34, "target": 0.61, "change": 0... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.45,
"target": 1.25,
"change": 1.7
},
"qed": {
"source": 0.59,
"target": 0.58,
"change": -0.01
},
"drd2": {
"source": 0.01,
"target": 0.25,
"change": 0.24
},
"bbbp": {
"source": 0.34,
"target": 0.61,
"change": 0.27
},
"mutagenici... | 0 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:4ec9e0c132a9eec9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(NC3CCOC3)c2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized l... | <SMILES> CN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(NC4CCOC4)n3)cc2F)CC1 </SMILES> | {"source_smiles": "Cn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(NC3CCOC3)c2c1=O", "properties": {"plogp": {"source": -0.6, "target": 0.4, "change": 1.0}, "qed": {"source": 0.71, "target": 0.68, "change": -0.03}, "drd2": {"source": 0.0, "target": 0.58, "change": 0.58}, "bbbp": {"source": 0.64, "target": 0.88, "change": 0.24}, "muta... | bbbp+drd2+plogp | Cn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(NC3CCOC3)c2c1=O | CN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(NC4CCOC4)n3)cc2F)CC1 | {
"plogp": {
"source": -0.6,
"target": 0.4,
"change": 1
},
"qed": {
"source": 0.71,
"target": 0.68,
"change": -0.03
},
"drd2": {
"source": 0,
"target": 0.58,
"change": 0.58
},
"bbbp": {
"source": 0.64,
"target": 0.88,
"change": 0.24
},
"mutagenicity": {
... | 2 | train | seen | CN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(NC4CCOC4)n3)cc2F)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:457f4037a88540cb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(O)c4OC2C(OC2OC(CO)C(O)C(O)C2O)C=CC3C1C5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pena... | <SMILES> CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(O)c4OC2C(OC2OC(CO)C(O)C(O)C2O)C=CC3C1C5", "properties": {"plogp": {"source": -30.08, "target": -27.85, "change": 2.23}, "qed": {"source": 0.37, "target": 0.7, "change": 0.33}, "drd2": {"source": 0.03, "target": 0.62, "change": 0.59}, "bbbp": {"source": 0.56, "target": 0.96, "change": ... | bbbp+drd2+plogp | CN1CCC23c4c5ccc(O)c4OC2C(OC2OC(CO)C(O)C(O)C2O)C=CC3C1C5 | CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5 | {
"plogp": {
"source": -30.08,
"target": -27.85,
"change": 2.23
},
"qed": {
"source": 0.37,
"target": 0.7,
"change": 0.33
},
"drd2": {
"source": 0.03,
"target": 0.62,
"change": 0.59
},
"bbbp": {
"source": 0.56,
"target": 0.96,
"change": 0.4
},
"mutagenic... | 0 | train | seen | CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5 | bbbp+drd2+plogp |
mumoinstruct:train:5b8ae1fb1edebd40 | 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)NCC(N)=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penaliz... | <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C </SMILES> | {"source_smiles": "Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NCC(N)=O", "properties": {"plogp": {"source": -1.51, "target": 0.32, "change": 1.83}, "qed": {"source": 0.53, "target": 0.9, "change": 0.37}, "drd2": {"source": 0.01, "target": 0.24, "change": 0.23}, "bbbp": {"source": 0.37, "target": 0.82, "change": 0.45},... | bbbp+drd2+plogp | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NCC(N)=O | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C | {
"plogp": {
"source": -1.51,
"target": 0.32,
"change": 1.83
},
"qed": {
"source": 0.53,
"target": 0.9,
"change": 0.37
},
"drd2": {
"source": 0.01,
"target": 0.24,
"change": 0.23
},
"bbbp": {
"source": 0.37,
"target": 0.82,
"change": 0.45
},
"mutagenicit... | 1 | train | seen | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C | bbbp+drd2+plogp |
mumoinstruct:train:2385641a1dc4c1a5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Fc1ccc(N2CCN(CCOc3ccc4c(c3)CN3CN4Cc4cc(OCCN5CCN(c6ccc(F)cc6)CC5)ccc43)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water parti... | <SMILES> Fc1ccc(N2CCN(CCOc3ccc4c(c3)CCC4)CC2)cc1 </SMILES> | {"source_smiles": "Fc1ccc(N2CCN(CCOc3ccc4c(c3)CN3CN4Cc4cc(OCCN5CCN(c6ccc(F)cc6)CC5)ccc43)CC2)cc1", "properties": {"plogp": {"source": -5.91, "target": 2.25, "change": 8.16}, "qed": {"source": 0.21, "target": 0.83, "change": 0.62}, "drd2": {"source": 0.03, "target": 0.99, "change": 0.96}, "bbbp": {"source": 0.56, "targe... | bbbp+drd2+plogp | Fc1ccc(N2CCN(CCOc3ccc4c(c3)CN3CN4Cc4cc(OCCN5CCN(c6ccc(F)cc6)CC5)ccc43)CC2)cc1 | Fc1ccc(N2CCN(CCOc3ccc4c(c3)CCC4)CC2)cc1 | {
"plogp": {
"source": -5.91,
"target": 2.25,
"change": 8.16
},
"qed": {
"source": 0.21,
"target": 0.83,
"change": 0.62
},
"drd2": {
"source": 0.03,
"target": 0.99,
"change": 0.96
},
"bbbp": {
"source": 0.56,
"target": 0.99,
"change": 0.43
},
"mutagenici... | 1 | train | seen | Fc1ccc(N2CCN(CCOc3ccc4c(c3)CCC4)CC2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:4eff7122d9145871 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCC4(CNC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCC(C)CC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCC4(CNC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.29, "target": 0.95, "change": 1.24}, "qed": {"source": 0.59, "target": 0.53, "change": -0.06}, "drd2": {"source": 0.07, "target": 0.31, "change": 0.24}, "bbbp": {"source": 0.46, "target": 0.82, "change... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CCC4(CNC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCC(C)CC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.29,
"target": 0.95,
"change": 1.24
},
"qed": {
"source": 0.59,
"target": 0.53,
"change": -0.06
},
"drd2": {
"source": 0.07,
"target": 0.31,
"change": 0.24
},
"bbbp": {
"source": 0.46,
"target": 0.82,
"change": 0.36
},
"mutagenic... | 1 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCC(C)CC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:5fc7ecd499f95a48 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(C=CCN4CCNCC4)CC3)c(F)cc2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pen... | <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(C=CCN4CCN(c5ccccc5F)CC4)CC3)c(F)cc2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cn(C2CC2)c2cc(N3CCN(C=CCN4CCNCC4)CC3)c(F)cc2c1=O", "properties": {"plogp": {"source": -0.28, "target": 1.22, "change": 1.5}, "qed": {"source": 0.69, "target": 0.48, "change": -0.21}, "drd2": {"source": 0.47, "target": 0.68, "change": 0.21}, "bbbp": {"source": 0.39, "target": 0.62, "change": 0... | bbbp+drd2+plogp | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C=CCN4CCNCC4)CC3)c(F)cc2c1=O | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C=CCN4CCN(c5ccccc5F)CC4)CC3)c(F)cc2c1=O | {
"plogp": {
"source": -0.28,
"target": 1.22,
"change": 1.5
},
"qed": {
"source": 0.69,
"target": 0.48,
"change": -0.21
},
"drd2": {
"source": 0.47,
"target": 0.68,
"change": 0.21
},
"bbbp": {
"source": 0.39,
"target": 0.62,
"change": 0.23
},
"mutagenici... | 1 | train | seen | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C=CCN4CCN(c5ccccc5F)CC4)CC3)c(F)cc2c1=O | bbbp+drd2+plogp |
mumoinstruct:train:9e2fadddae12c3db | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN2CC(=O)NC2=N)c1Cl </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffic... | <SMILES> COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN(C)CCCN(C)C)c1Cl </SMILES> | {"source_smiles": "COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN2CC(=O)NC2=N)c1Cl", "properties": {"plogp": {"source": 1.46, "target": 2.89, "change": 1.43}, "qed": {"source": 0.33, "target": 0.29, "change": -0.04}, "drd2": {"source": 0.01, "target": 0.27, "change": 0.26}, "bbbp": {"source": 0.22, "target": 0.7, "ch... | bbbp+drd2+plogp | COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN2CC(=O)NC2=N)c1Cl | COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN(C)CCCN(C)C)c1Cl | {
"plogp": {
"source": 1.46,
"target": 2.89,
"change": 1.43
},
"qed": {
"source": 0.33,
"target": 0.29,
"change": -0.04
},
"drd2": {
"source": 0.01,
"target": 0.27,
"change": 0.26
},
"bbbp": {
"source": 0.22,
"target": 0.7,
"change": 0.48
},
"mutagenicit... | 5 | train | seen | COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN(C)CCCN(C)C)c1Cl | bbbp+drd2+plogp |
mumoinstruct:train:60b3a15ec057c9ea | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(OCc2ccccc2)c(C[NH3+])c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your respons... | <SMILES> COc1ccc(OCc2ccccc2)c(CCN(C)C)c1 </SMILES> | {"source_smiles": "COc1ccc(OCc2ccccc2)c(C[NH3+])c1", "properties": {"plogp": {"source": 0.9, "target": 2.41, "change": 1.51}, "qed": {"source": 0.87, "target": 0.78, "change": -0.09}, "drd2": {"source": 0.0, "target": 0.28, "change": 0.28}, "bbbp": {"source": 0.5, "target": 0.95, "change": 0.45}, "mutagenicity": {"sour... | bbbp+drd2+plogp | COc1ccc(OCc2ccccc2)c(C[NH3+])c1 | COc1ccc(OCc2ccccc2)c(CCN(C)C)c1 | {
"plogp": {
"source": 0.9,
"target": 2.41,
"change": 1.51
},
"qed": {
"source": 0.87,
"target": 0.78,
"change": -0.09
},
"drd2": {
"source": 0,
"target": 0.28,
"change": 0.28
},
"bbbp": {
"source": 0.5,
"target": 0.95,
"change": 0.45
},
"mutagenicity": ... | 1 | train | seen | COc1ccc(OCc2ccccc2)c(CCN(C)C)c1 | bbbp+drd2+plogp |
mumoinstruct:train:244191cca8728ead | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1c(Nc2c(C#N)cncc2C=Cc2ccc(CN3CCN(C)CC3)cn2)ccc2[nH]ccc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (p... | <SMILES> Cc1c(Nc2c(C#N)cncc2C=CCCN2CCC(c3ccccc3)CC2)ccc2[nH]ccc12 </SMILES> | {"source_smiles": "Cc1c(Nc2c(C#N)cncc2C=Cc2ccc(CN3CCN(C)CC3)cn2)ccc2[nH]ccc12", "properties": {"plogp": {"source": 1.95, "target": 3.42, "change": 1.47}, "qed": {"source": 0.43, "target": 0.32, "change": -0.11}, "drd2": {"source": 0.05, "target": 0.75, "change": 0.7}, "bbbp": {"source": 0.66, "target": 0.89, "change": ... | bbbp+drd2+plogp | Cc1c(Nc2c(C#N)cncc2C=Cc2ccc(CN3CCN(C)CC3)cn2)ccc2[nH]ccc12 | Cc1c(Nc2c(C#N)cncc2C=CCCN2CCC(c3ccccc3)CC2)ccc2[nH]ccc12 | {
"plogp": {
"source": 1.95,
"target": 3.42,
"change": 1.47
},
"qed": {
"source": 0.43,
"target": 0.32,
"change": -0.11
},
"drd2": {
"source": 0.05,
"target": 0.75,
"change": 0.7
},
"bbbp": {
"source": 0.66,
"target": 0.89,
"change": 0.23
},
"mutagenicit... | 4 | train | seen | Cc1c(Nc2c(C#N)cncc2C=CCCN2CCC(c3ccccc3)CC2)ccc2[nH]ccc12 | bbbp+drd2+plogp |
mumoinstruct:train:c49f5ab05487d777 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cc(CN2CCC(n3ccnn3)CC2)c2ccccn2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Y... | <SMILES> O=C(O)c1cc(CN2CCC(c3cccc(Cl)c3)CC2)c2ccccn2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cc(CN2CCC(n3ccnn3)CC2)c2ccccn2c1=O", "properties": {"plogp": {"source": -0.13, "target": 2.12, "change": 2.25}, "qed": {"source": 0.76, "target": 0.72, "change": -0.04}, "drd2": {"source": 0.02, "target": 0.47, "change": 0.45}, "bbbp": {"source": 0.5, "target": 0.78, "change": 0.28}, "mutagen... | bbbp+drd2+plogp | O=C(O)c1cc(CN2CCC(n3ccnn3)CC2)c2ccccn2c1=O | O=C(O)c1cc(CN2CCC(c3cccc(Cl)c3)CC2)c2ccccn2c1=O | {
"plogp": {
"source": -0.13,
"target": 2.12,
"change": 2.25
},
"qed": {
"source": 0.76,
"target": 0.72,
"change": -0.04
},
"drd2": {
"source": 0.02,
"target": 0.47,
"change": 0.45
},
"bbbp": {
"source": 0.5,
"target": 0.78,
"change": 0.28
},
"mutagenici... | 5 | train | seen | O=C(O)c1cc(CN2CCC(c3cccc(Cl)c3)CC2)c2ccccn2c1=O | bbbp+drd2+plogp |
mumoinstruct:train:1a5fb58ff46ef282 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octano... | <SMILES> Oc1ccc2c3c1OC1c4[nH]c5ccc(F)cc5c4CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -29.18, "target": -25.95, "change": 3.23}, "qed": {"source": 0.16, "target": 0.58, "change": 0.42}, "drd2": {"source": 0.03, "target": 1.0, "change": 0.97}, "bbbp": {"source... | bbbp+drd2+plogp | N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1c4[nH]c5ccc(F)cc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -29.18,
"target": -25.95,
"change": 3.23
},
"qed": {
"source": 0.16,
"target": 0.58,
"change": 0.42
},
"drd2": {
"source": 0.03,
"target": 1,
"change": 0.97
},
"bbbp": {
"source": 0.3,
"target": 0.97,
"change": 0.67
},
"mutagenicit... | 0 | train | seen | Oc1ccc2c3c1OC1c4[nH]c5ccc(F)cc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | bbbp+drd2+plogp |
mumoinstruct:train:733eb21bd0bb39f3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)Nc1ccc(OCC(O)CN2CCN(c3ccc(Cl)cc3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized... | <SMILES> OC(COc1ccc(Cl)cc1)CN1CCN(c2cccc(Cl)c2)CC1 </SMILES> | {"source_smiles": "CS(=O)(=O)Nc1ccc(OCC(O)CN2CCN(c3ccc(Cl)cc3)CC2)cc1", "properties": {"plogp": {"source": 0.7, "target": 1.8, "change": 1.1}, "qed": {"source": 0.66, "target": 0.83, "change": 0.17}, "drd2": {"source": 0.04, "target": 0.25, "change": 0.21}, "bbbp": {"source": 0.5, "target": 0.92, "change": 0.42}, "muta... | bbbp+drd2+plogp | CS(=O)(=O)Nc1ccc(OCC(O)CN2CCN(c3ccc(Cl)cc3)CC2)cc1 | OC(COc1ccc(Cl)cc1)CN1CCN(c2cccc(Cl)c2)CC1 | {
"plogp": {
"source": 0.7,
"target": 1.8,
"change": 1.1
},
"qed": {
"source": 0.66,
"target": 0.83,
"change": 0.17
},
"drd2": {
"source": 0.04,
"target": 0.25,
"change": 0.21
},
"bbbp": {
"source": 0.5,
"target": 0.92,
"change": 0.42
},
"mutagenicity": ... | 1 | train | seen | OC(COc1ccc(Cl)cc1)CN1CCN(c2cccc(Cl)c2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:6554d596fc06adc2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CN(CCC(=O)NCC(=O)O)CCC1(C)c1cccc(O)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
You... | <SMILES> CC1CN(CCC(=O)c2cccs2)CCC1(C)c1cccc(O)c1 </SMILES> | {"source_smiles": "CC1CN(CCC(=O)NCC(=O)O)CCC1(C)c1cccc(O)c1", "properties": {"plogp": {"source": -0.51, "target": 1.31, "change": 1.82}, "qed": {"source": 0.73, "target": 0.82, "change": 0.09}, "drd2": {"source": 0.07, "target": 0.41, "change": 0.34}, "bbbp": {"source": 0.71, "target": 0.97, "change": 0.26}, "mutagenic... | bbbp+drd2+plogp | CC1CN(CCC(=O)NCC(=O)O)CCC1(C)c1cccc(O)c1 | CC1CN(CCC(=O)c2cccs2)CCC1(C)c1cccc(O)c1 | {
"plogp": {
"source": -0.51,
"target": 1.31,
"change": 1.82
},
"qed": {
"source": 0.73,
"target": 0.82,
"change": 0.09
},
"drd2": {
"source": 0.07,
"target": 0.41,
"change": 0.34
},
"bbbp": {
"source": 0.71,
"target": 0.97,
"change": 0.26
},
"mutagenici... | 4 | train | seen | CC1CN(CCC(=O)c2cccs2)CCC1(C)c1cccc(O)c1 | bbbp+drd2+plogp |
mumoinstruct:train:e5001841891edc78 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)CC(SCC(N)C(=O)O)C(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition c... | <SMILES> Nc1ccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)cc1 </SMILES> | {"source_smiles": "COC(=O)CC(SCC(N)C(=O)O)C(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -22.01, "target": -19.93, "change": 2.08}, "qed": {"source": 0.25, "target": 0.52, "change": 0.27}, "drd2": {"source": 0.02, "target": 0.77, "change": 0.75}, "bbbp": {"source": 0.5, "target": ... | bbbp+drd2+plogp | COC(=O)CC(SCC(N)C(=O)O)C(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | Nc1ccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)cc1 | {
"plogp": {
"source": -22.01,
"target": -19.93,
"change": 2.08
},
"qed": {
"source": 0.25,
"target": 0.52,
"change": 0.27
},
"drd2": {
"source": 0.02,
"target": 0.77,
"change": 0.75
},
"bbbp": {
"source": 0.5,
"target": 0.85,
"change": 0.35
},
"mutageni... | 0 | train | seen | Nc1ccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:4f5ab255eece79e3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CC(C)NC(C)C3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (... | <SMILES> CCc1ncnc(-c2ccc(C(=O)NC3CCN(C)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CC(C)NC(C)C3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.22, "target": 0.85, "change": 1.07}, "qed": {"source": 0.59, "target": 0.58, "change": -0.01}, "drd2": {"source": 0.04, "target": 0.42, "change": 0.38}, "bbbp": {"source": 0.39, "target": 0.63, "change... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC(C)NC(C)C3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)NC3CCN(C)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.22,
"target": 0.85,
"change": 1.07
},
"qed": {
"source": 0.59,
"target": 0.58,
"change": -0.01
},
"drd2": {
"source": 0.04,
"target": 0.42,
"change": 0.38
},
"bbbp": {
"source": 0.39,
"target": 0.63,
"change": 0.24
},
"mutagenic... | 0 | train | seen | CCc1ncnc(-c2ccc(C(=O)NC3CCN(C)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:9769715d3a81fa45 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(C(C)CO)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffici... | <SMILES> CCCN1CCN(C(=O)c2c(F)cc(-c3ncnc(CC)c3C#Cc3ccc(N)nc3)cc2F)CC1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(C(C)CO)CC3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.34, "target": 1.05, "change": 1.39}, "qed": {"source": 0.51, "target": 0.55, "change": 0.04}, "drd2": {"source": 0.19, "target": 0.39, "change": 0.2}, "bbbp": {"source": 0.39, "target": 0.7, "chan... | bbbp+drd2+plogp | CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(C(C)CO)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCCN1CCN(C(=O)c2c(F)cc(-c3ncnc(CC)c3C#Cc3ccc(N)nc3)cc2F)CC1 | {
"plogp": {
"source": -0.34,
"target": 1.05,
"change": 1.39
},
"qed": {
"source": 0.51,
"target": 0.55,
"change": 0.04
},
"drd2": {
"source": 0.19,
"target": 0.39,
"change": 0.2
},
"bbbp": {
"source": 0.39,
"target": 0.7,
"change": 0.31
},
"mutagenicity... | 1 | train | seen | CCCN1CCN(C(=O)c2c(F)cc(-c3ncnc(CC)c3C#Cc3ccc(N)nc3)cc2F)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:e8892278b699875b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)=CCc1c(C2CCc3ccc(O)cc3O2)cc2c(c1O)OC(C)(C)C(O)C2O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penal... | <SMILES> CC(C)=CCc1c(C2CCc3ccc(O)cc3O2)ccc(O)c1O </SMILES> | {"source_smiles": "CC(C)=CCc1c(C2CCc3ccc(O)cc3O2)cc2c(c1O)OC(C)(C)C(O)C2O", "properties": {"plogp": {"source": -0.01, "target": 1.29, "change": 1.3}, "qed": {"source": 0.55, "target": 0.58, "change": 0.03}, "drd2": {"source": 0.17, "target": 0.79, "change": 0.62}, "bbbp": {"source": 0.18, "target": 0.4, "change": 0.22}... | bbbp+drd2+plogp | CC(C)=CCc1c(C2CCc3ccc(O)cc3O2)cc2c(c1O)OC(C)(C)C(O)C2O | CC(C)=CCc1c(C2CCc3ccc(O)cc3O2)ccc(O)c1O | {
"plogp": {
"source": -0.01,
"target": 1.29,
"change": 1.3
},
"qed": {
"source": 0.55,
"target": 0.58,
"change": 0.03
},
"drd2": {
"source": 0.17,
"target": 0.79,
"change": 0.62
},
"bbbp": {
"source": 0.18,
"target": 0.4,
"change": 0.22
},
"mutagenicity... | 0 | train | seen | CC(C)=CCc1c(C2CCc3ccc(O)cc3O2)ccc(O)c1O | bbbp+drd2+plogp |
mumoinstruct:train:9837afe3271e6797 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CCc1ccccc1)c1ccccc1OCC(O)CN1CCN(C(=O)c2ccccc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penali... | <SMILES> O=C(CCc1ccccc1)c1ccccc1OCC(O)CN1CCC(c2ccc(Cl)cc2)CC1 </SMILES> | {"source_smiles": "O=C(CCc1ccccc1)c1ccccc1OCC(O)CN1CCN(C(=O)c2ccccc2)CC1", "properties": {"plogp": {"source": 1.65, "target": 3.01, "change": 1.36}, "qed": {"source": 0.46, "target": 0.38, "change": -0.08}, "drd2": {"source": 0.04, "target": 0.85, "change": 0.81}, "bbbp": {"source": 0.38, "target": 0.65, "change": 0.27... | bbbp+drd2+plogp | O=C(CCc1ccccc1)c1ccccc1OCC(O)CN1CCN(C(=O)c2ccccc2)CC1 | O=C(CCc1ccccc1)c1ccccc1OCC(O)CN1CCC(c2ccc(Cl)cc2)CC1 | {
"plogp": {
"source": 1.65,
"target": 3.01,
"change": 1.36
},
"qed": {
"source": 0.46,
"target": 0.38,
"change": -0.08
},
"drd2": {
"source": 0.04,
"target": 0.85,
"change": 0.81
},
"bbbp": {
"source": 0.38,
"target": 0.65,
"change": 0.27
},
"mutagenici... | 2 | train | seen | O=C(CCc1ccccc1)c1ccccc1OCC(O)CN1CCC(c2ccc(Cl)cc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:f89834673e8e3805 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(N2CCN(CCNS(C)(=O)=O)CC2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized ... | <SMILES> CCc1ncnc(N2CCN(C3CC3)CC2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(N2CCN(CCNS(C)(=O)=O)CC2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -1.24, "target": -0.01, "change": 1.23}, "qed": {"source": 0.62, "target": 0.85, "change": 0.23}, "drd2": {"source": 0.14, "target": 0.65, "change": 0.51}, "bbbp": {"source": 0.65, "target": 0.91, "change": 0.26}, ... | bbbp+drd2+plogp | CCc1ncnc(N2CCN(CCNS(C)(=O)=O)CC2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(N2CCN(C3CC3)CC2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -1.24,
"target": -0.01,
"change": 1.23
},
"qed": {
"source": 0.62,
"target": 0.85,
"change": 0.23
},
"drd2": {
"source": 0.14,
"target": 0.65,
"change": 0.51
},
"bbbp": {
"source": 0.65,
"target": 0.91,
"change": 0.26
},
"mutagenic... | 0 | train | seen | CCc1ncnc(N2CCN(C3CC3)CC2)c1C#Cc1ccc(N)nc1 | 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(C(C)CC)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": 0.78, "change": 1.6}, "qed": {"source": 0.61, "target": 0.55, "change": -0.06}, "drd2": {"source": 0.01, "target": 0.32, "change": 0.31}, "bbbp": {"source": 0.44, "target": 0.7, "change": 0.2... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(C(C)CC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.82,
"target": 0.78,
"change": 1.6
},
"qed": {
"source": 0.61,
"target": 0.55,
"change": -0.06
},
"drd2": {
"source": 0.01,
"target": 0.32,
"change": 0.31
},
"bbbp": {
"source": 0.44,
"target": 0.7,
"change": 0.26
},
"mutagenicit... | 2 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C(C)CC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:088030a095ee537b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Nc2ccccc2OC)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penaliz... | <SMILES> CCOc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Sc2ccc(Cl)c(Cl)c2)CC1 </SMILES> | {"source_smiles": "CCOc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Nc2ccccc2OC)CC1", "properties": {"plogp": {"source": 0.95, "target": 1.97, "change": 1.02}, "qed": {"source": 0.37, "target": 0.37, "change": 0.0}, "drd2": {"source": 0.34, "target": 0.72, "change": 0.38}, "bbbp": {"source": 0.28, "target": 0.58, "change": 0.3}, "... | bbbp+drd2+plogp | CCOc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Nc2ccccc2OC)CC1 | CCOc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Sc2ccc(Cl)c(Cl)c2)CC1 | {
"plogp": {
"source": 0.95,
"target": 1.97,
"change": 1.02
},
"qed": {
"source": 0.37,
"target": 0.37,
"change": 0
},
"drd2": {
"source": 0.34,
"target": 0.72,
"change": 0.38
},
"bbbp": {
"source": 0.28,
"target": 0.58,
"change": 0.3
},
"mutagenicity": ... | 1 | train | seen | CCOc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Sc2ccc(Cl)c(Cl)c2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:9f7236cf64afaab3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(=NCCC(O)CO)c1c(O)nsc1Nc1ccc(Oc2cc(Cl)ccc2Cl)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized... | <SMILES> NC(=NCCCN1CCOCC1)c1c(O)nsc1Nc1ccc(Oc2cc(Cl)ccc2Cl)cc1 </SMILES> | {"source_smiles": "NC(=NCCC(O)CO)c1c(O)nsc1Nc1ccc(Oc2cc(Cl)ccc2Cl)cc1", "properties": {"plogp": {"source": 0.9, "target": 2.21, "change": 1.31}, "qed": {"source": 0.23, "target": 0.2, "change": -0.03}, "drd2": {"source": 0.01, "target": 0.26, "change": 0.25}, "bbbp": {"source": 0.42, "target": 0.7, "change": 0.28}, "mu... | bbbp+drd2+plogp | NC(=NCCC(O)CO)c1c(O)nsc1Nc1ccc(Oc2cc(Cl)ccc2Cl)cc1 | NC(=NCCCN1CCOCC1)c1c(O)nsc1Nc1ccc(Oc2cc(Cl)ccc2Cl)cc1 | {
"plogp": {
"source": 0.9,
"target": 2.21,
"change": 1.31
},
"qed": {
"source": 0.23,
"target": 0.2,
"change": -0.03
},
"drd2": {
"source": 0.01,
"target": 0.26,
"change": 0.25
},
"bbbp": {
"source": 0.42,
"target": 0.7,
"change": 0.28
},
"mutagenicity"... | 2 | train | seen | NC(=NCCCN1CCOCC1)c1c(O)nsc1Nc1ccc(Oc2cc(Cl)ccc2Cl)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:4c7f18e841b4a481 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(CCCn1ccnn1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penaliz... | <SMILES> CC(CCCN1CCc2ccccc2C1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 </SMILES> | {"source_smiles": "CC(CCCn1ccnn1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1", "properties": {"plogp": {"source": 1.23, "target": 2.63, "change": 1.4}, "qed": {"source": 0.51, "target": 0.37, "change": -0.14}, "drd2": {"source": 0.0, "target": 0.43, "change": 0.43}, "bbbp": {"source": 0.47, "target": 0.83, "change": 0.36}, ... | bbbp+drd2+plogp | CC(CCCn1ccnn1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 | CC(CCCN1CCc2ccccc2C1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 | {
"plogp": {
"source": 1.23,
"target": 2.63,
"change": 1.4
},
"qed": {
"source": 0.51,
"target": 0.37,
"change": -0.14
},
"drd2": {
"source": 0,
"target": 0.43,
"change": 0.43
},
"bbbp": {
"source": 0.47,
"target": 0.83,
"change": 0.36
},
"mutagenicity":... | 5 | train | seen | CC(CCCN1CCc2ccccc2C1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:b7a69824ce0ccbae | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Nc1nccc(C2CCN(CCO)C2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your response should... | <SMILES> Nc1nccc(C2CCN(CC3CC3)C2)n1 </SMILES> | {"source_smiles": "Nc1nccc(C2CCN(CCO)C2)n1", "properties": {"plogp": {"source": -1.51, "target": -0.5, "change": 1.01}, "qed": {"source": 0.72, "target": 0.83, "change": 0.11}, "drd2": {"source": 0.07, "target": 0.45, "change": 0.38}, "bbbp": {"source": 0.77, "target": 0.99, "change": 0.22}, "mutagenicity": {"source": ... | bbbp+drd2+plogp | Nc1nccc(C2CCN(CCO)C2)n1 | Nc1nccc(C2CCN(CC3CC3)C2)n1 | {
"plogp": {
"source": -1.51,
"target": -0.5,
"change": 1.01
},
"qed": {
"source": 0.72,
"target": 0.83,
"change": 0.11
},
"drd2": {
"source": 0.07,
"target": 0.45,
"change": 0.38
},
"bbbp": {
"source": 0.77,
"target": 0.99,
"change": 0.22
},
"mutagenici... | 4 | train | seen | Nc1nccc(C2CCN(CC3CC3)C2)n1 | bbbp+drd2+plogp |
mumoinstruct:train:f8ec9de87cabe55b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)Nc1ccccc1N1CCN(CC(O)COCCOc2ccc(Br)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalize... | <SMILES> CCc1ccccc1N1CCN(CC(O)COCCOc2ccc(Br)cc2)CC1 </SMILES> | {"source_smiles": "CS(=O)(=O)Nc1ccccc1N1CCN(CC(O)COCCOc2ccc(Br)cc2)CC1", "properties": {"plogp": {"source": 0.51, "target": 1.52, "change": 1.01}, "qed": {"source": 0.43, "target": 0.55, "change": 0.12}, "drd2": {"source": 0.1, "target": 0.8, "change": 0.7}, "bbbp": {"source": 0.61, "target": 0.84, "change": 0.23}, "mu... | bbbp+drd2+plogp | CS(=O)(=O)Nc1ccccc1N1CCN(CC(O)COCCOc2ccc(Br)cc2)CC1 | CCc1ccccc1N1CCN(CC(O)COCCOc2ccc(Br)cc2)CC1 | {
"plogp": {
"source": 0.51,
"target": 1.52,
"change": 1.01
},
"qed": {
"source": 0.43,
"target": 0.55,
"change": 0.12
},
"drd2": {
"source": 0.1,
"target": 0.8,
"change": 0.7
},
"bbbp": {
"source": 0.61,
"target": 0.84,
"change": 0.23
},
"mutagenicity":... | 5 | train | seen | CCc1ccccc1N1CCN(CC(O)COCCOc2ccc(Br)cc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:4da67ab32c6556ab | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(c1ccc2nc(O)c(O)nc2c1)N1CCN(Cc2ccccc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)... | <SMILES> O=C(c1ccc2c(c1)CCC2)N1CCN(Cc2ccccc2)CC1 </SMILES> | {"source_smiles": "O=C(c1ccc2nc(O)c(O)nc2c1)N1CCN(Cc2ccccc2)CC1", "properties": {"plogp": {"source": 0.83, "target": 2.18, "change": 1.35}, "qed": {"source": 0.74, "target": 0.87, "change": 0.13}, "drd2": {"source": 0.02, "target": 0.36, "change": 0.34}, "bbbp": {"source": 0.72, "target": 0.99, "change": 0.27}, "mutage... | bbbp+drd2+plogp | O=C(c1ccc2nc(O)c(O)nc2c1)N1CCN(Cc2ccccc2)CC1 | O=C(c1ccc2c(c1)CCC2)N1CCN(Cc2ccccc2)CC1 | {
"plogp": {
"source": 0.83,
"target": 2.18,
"change": 1.35
},
"qed": {
"source": 0.74,
"target": 0.87,
"change": 0.13
},
"drd2": {
"source": 0.02,
"target": 0.36,
"change": 0.34
},
"bbbp": {
"source": 0.72,
"target": 0.99,
"change": 0.27
},
"mutagenicit... | 2 | train | seen | O=C(c1ccc2c(c1)CCC2)N1CCN(Cc2ccccc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:0f26382cae2a9016 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1C(O)CN1c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)... | <SMILES> CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 </SMILES> | {"source_smiles": "CC1C(O)CN1c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1", "properties": {"plogp": {"source": -0.81, "target": 0.9, "change": 1.71}, "qed": {"source": 0.89, "target": 0.91, "change": 0.02}, "drd2": {"source": 0.0, "target": 0.24, "change": 0.24}, "bbbp": {"source": 0.26, "target": 0.55, "change": 0.29}, "mutagen... | bbbp+drd2+plogp | CC1C(O)CN1c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1 | CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | {
"plogp": {
"source": -0.81,
"target": 0.9,
"change": 1.71
},
"qed": {
"source": 0.89,
"target": 0.91,
"change": 0.02
},
"drd2": {
"source": 0,
"target": 0.24,
"change": 0.24
},
"bbbp": {
"source": 0.26,
"target": 0.55,
"change": 0.29
},
"mutagenicity":... | 5 | train | seen | CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:704e7840043375d1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)S(=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 p... | <SMILES> N#Cc1cccc(-c2ccc(C(=C3CCN(CC4CC4)CC3)c3nc4cc(C(F)(F)F)c(F)cc4[nH]3)cc2)c1 </SMILES> | {"source_smiles": "CN(C)S(=O)(=O)N1CCC(=C(c2ccc(-c3cccc(C#N)c3)cc2)c2nc3cc(F)c(C(F)(F)F)cc3[nH]2)CC1", "properties": {"plogp": {"source": 2.58, "target": 3.84, "change": 1.26}, "qed": {"source": 0.29, "target": 0.27, "change": -0.02}, "drd2": {"source": 0.06, "target": 0.68, "change": 0.62}, "bbbp": {"source": 0.65, "t... | bbbp+drd2+plogp | CN(C)S(=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": 2.58,
"target": 3.84,
"change": 1.26
},
"qed": {
"source": 0.29,
"target": 0.27,
"change": -0.02
},
"drd2": {
"source": 0.06,
"target": 0.68,
"change": 0.62
},
"bbbp": {
"source": 0.65,
"target": 0.93,
"change": 0.28
},
"mutagenici... | 4 | 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:94d9820111bcdf76 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(CCCn1cnnn1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penaliz... | <SMILES> CC(CCCN1CCc2ccccc2C1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 </SMILES> | {"source_smiles": "CC(CCCn1cnnn1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1", "properties": {"plogp": {"source": 0.8, "target": 2.63, "change": 1.83}, "qed": {"source": 0.51, "target": 0.37, "change": -0.14}, "drd2": {"source": 0.0, "target": 0.43, "change": 0.43}, "bbbp": {"source": 0.45, "target": 0.83, "change": 0.38}, ... | bbbp+drd2+plogp | CC(CCCn1cnnn1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 | CC(CCCN1CCc2ccccc2C1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 | {
"plogp": {
"source": 0.8,
"target": 2.63,
"change": 1.83
},
"qed": {
"source": 0.51,
"target": 0.37,
"change": -0.14
},
"drd2": {
"source": 0,
"target": 0.43,
"change": 0.43
},
"bbbp": {
"source": 0.45,
"target": 0.83,
"change": 0.38
},
"mutagenicity":... | 5 | train | seen | CC(CCCN1CCc2ccccc2C1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:a8392d516ccaf1de | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pen... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C4COC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)c(Cl)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.45, "target": 0.58, "change": 1.03}, "qed": {"source": 0.59, "target": 0.55, "change": -0.04}, "drd2": {"source": 0.01, "target": 0.27, "change": 0.26}, "bbbp": {"source": 0.34, "target": 0.57, "change": ... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4COC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.45,
"target": 0.58,
"change": 1.03
},
"qed": {
"source": 0.59,
"target": 0.55,
"change": -0.04
},
"drd2": {
"source": 0.01,
"target": 0.27,
"change": 0.26
},
"bbbp": {
"source": 0.34,
"target": 0.57,
"change": 0.23
},
"mutagenic... | 1 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4COC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:dbde9f3f9799717e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN=c1cc2c(ccc1O)C1CCC3(C)C(O)CCC3C1CC2 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your ... | <SMILES> CC12CCC3c4ccc(O)c(F)c4CCC3C1CCC2O </SMILES> | {"source_smiles": "CN=c1cc2c(ccc1O)C1CCC3(C)C(O)CCC3C1CC2", "properties": {"plogp": {"source": -4.14, "target": 0.12, "change": 4.26}, "qed": {"source": 0.77, "target": 0.76, "change": -0.01}, "drd2": {"source": 0.11, "target": 0.5, "change": 0.39}, "bbbp": {"source": 0.69, "target": 0.9, "change": 0.21}, "mutagenicity... | bbbp+drd2+plogp | CN=c1cc2c(ccc1O)C1CCC3(C)C(O)CCC3C1CC2 | CC12CCC3c4ccc(O)c(F)c4CCC3C1CCC2O | {
"plogp": {
"source": -4.14,
"target": 0.12,
"change": 4.26
},
"qed": {
"source": 0.77,
"target": 0.76,
"change": -0.01
},
"drd2": {
"source": 0.11,
"target": 0.5,
"change": 0.39
},
"bbbp": {
"source": 0.69,
"target": 0.9,
"change": 0.21
},
"mutagenicit... | 5 | train | seen | CC12CCC3c4ccc(O)c(F)c4CCC3C1CCC2O | bbbp+drd2+plogp |
mumoinstruct:train:222787b93f383f23 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=CN1CCN(c2nc(N3CCOCC3)nc(N3CCN(CCNc4ccnc5cc(Cl)ccc45)CC3)n2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffici... | <SMILES> Clc1ccc2c(NCCN3CCN(c4ccccn4)CC3)ccnc2c1 </SMILES> | {"source_smiles": "O=CN1CCN(c2nc(N3CCOCC3)nc(N3CCN(CCNc4ccnc5cc(Cl)ccc45)CC3)n2)CC1", "properties": {"plogp": {"source": -0.38, "target": 1.99, "change": 2.37}, "qed": {"source": 0.4, "target": 0.75, "change": 0.35}, "drd2": {"source": 0.08, "target": 0.79, "change": 0.71}, "bbbp": {"source": 0.67, "target": 0.97, "cha... | bbbp+drd2+plogp | O=CN1CCN(c2nc(N3CCOCC3)nc(N3CCN(CCNc4ccnc5cc(Cl)ccc45)CC3)n2)CC1 | Clc1ccc2c(NCCN3CCN(c4ccccn4)CC3)ccnc2c1 | {
"plogp": {
"source": -0.38,
"target": 1.99,
"change": 2.37
},
"qed": {
"source": 0.4,
"target": 0.75,
"change": 0.35
},
"drd2": {
"source": 0.08,
"target": 0.79,
"change": 0.71
},
"bbbp": {
"source": 0.67,
"target": 0.97,
"change": 0.3
},
"mutagenicity... | 0 | train | seen | Clc1ccc2c(NCCN3CCN(c4ccccn4)CC3)ccnc2c1 | bbbp+drd2+plogp |
mumoinstruct:train:e2d9478dd5bb5854 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)N1CCN(S(C)(=O)=O)C(CN2CCC(c3cc(-c4ccncc4)c(-c4ccc(F)cc4)[nH]3)CC2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water part... | <SMILES> CN1CCC1CN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1 </SMILES> | {"source_smiles": "CS(=O)(=O)N1CCN(S(C)(=O)=O)C(CN2CCC(c3cc(-c4ccncc4)c(-c4ccc(F)cc4)[nH]3)CC2)C1", "properties": {"plogp": {"source": 0.06, "target": 1.72, "change": 1.66}, "qed": {"source": 0.46, "target": 0.67, "change": 0.21}, "drd2": {"source": 0.42, "target": 0.99, "change": 0.57}, "bbbp": {"source": 0.7, "target... | bbbp+drd2+plogp | CS(=O)(=O)N1CCN(S(C)(=O)=O)C(CN2CCC(c3cc(-c4ccncc4)c(-c4ccc(F)cc4)[nH]3)CC2)C1 | CN1CCC1CN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1 | {
"plogp": {
"source": 0.06,
"target": 1.72,
"change": 1.66
},
"qed": {
"source": 0.46,
"target": 0.67,
"change": 0.21
},
"drd2": {
"source": 0.42,
"target": 0.99,
"change": 0.57
},
"bbbp": {
"source": 0.7,
"target": 0.96,
"change": 0.26
},
"mutagenicity... | 4 | train | seen | CN1CCC1CN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:294a9dfb736a05e2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCNCC(O)C3)c(F)cc2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized log... | <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(C=CCN4CCNCC4)CC3)c(F)cc2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cn(C2CC2)c2cc(N3CCNCC(O)C3)c(F)cc2c1=O", "properties": {"plogp": {"source": -4.51, "target": -0.28, "change": 4.23}, "qed": {"source": 0.75, "target": 0.69, "change": -0.06}, "drd2": {"source": 0.04, "target": 0.47, "change": 0.43}, "bbbp": {"source": 0.15, "target": 0.39, "change": 0.24}, "m... | bbbp+drd2+plogp | O=C(O)c1cn(C2CC2)c2cc(N3CCNCC(O)C3)c(F)cc2c1=O | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C=CCN4CCNCC4)CC3)c(F)cc2c1=O | {
"plogp": {
"source": -4.51,
"target": -0.28,
"change": 4.23
},
"qed": {
"source": 0.75,
"target": 0.69,
"change": -0.06
},
"drd2": {
"source": 0.04,
"target": 0.47,
"change": 0.43
},
"bbbp": {
"source": 0.15,
"target": 0.39,
"change": 0.24
},
"mutageni... | 0 | train | seen | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C=CCN4CCNCC4)CC3)c(F)cc2c1=O | bbbp+drd2+plogp |
mumoinstruct:train:d22fa79b14661726 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NC(C)c1nc2ccccc2n1CCCN1CCN(c2nc(-c3ccc(C)cc3)cs2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (p... | <SMILES> Cc1ccc(-c2csc(N3CCN(CCCn4c(C(F)(F)F)nc5ccccc54)CC3)n2)cc1 </SMILES> | {"source_smiles": "CC(=O)NC(C)c1nc2ccccc2n1CCCN1CCN(c2nc(-c3ccc(C)cc3)cs2)CC1", "properties": {"plogp": {"source": 2.05, "target": 3.16, "change": 1.11}, "qed": {"source": 0.37, "target": 0.35, "change": -0.02}, "drd2": {"source": 0.28, "target": 0.52, "change": 0.24}, "bbbp": {"source": 0.7, "target": 0.93, "change": ... | bbbp+drd2+plogp | CC(=O)NC(C)c1nc2ccccc2n1CCCN1CCN(c2nc(-c3ccc(C)cc3)cs2)CC1 | Cc1ccc(-c2csc(N3CCN(CCCn4c(C(F)(F)F)nc5ccccc54)CC3)n2)cc1 | {
"plogp": {
"source": 2.05,
"target": 3.16,
"change": 1.11
},
"qed": {
"source": 0.37,
"target": 0.35,
"change": -0.02
},
"drd2": {
"source": 0.28,
"target": 0.52,
"change": 0.24
},
"bbbp": {
"source": 0.7,
"target": 0.93,
"change": 0.23
},
"mutagenicit... | 1 | train | seen | Cc1ccc(-c2csc(N3CCN(CCCn4c(C(F)(F)F)nc5ccccc54)CC3)n2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:f189d287126e7522 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient... | <SMILES> O=C(CCc1ccccc1)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": -19.34, "change": 2.26}, "qed": {"source": 0.34, "target": 0.6, "change": 0.26}, "drd2": {"source": 0.06, "target": 0.37, "change": 0.31}, "bbbp": {"source": 0.52, "target": 0.79, "chan... | bbbp+drd2+plogp | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | O=C(CCc1ccccc1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -21.6,
"target": -19.34,
"change": 2.26
},
"qed": {
"source": 0.34,
"target": 0.6,
"change": 0.26
},
"drd2": {
"source": 0.06,
"target": 0.37,
"change": 0.31
},
"bbbp": {
"source": 0.52,
"target": 0.79,
"change": 0.27
},
"mutagenic... | 1 | train | seen | O=C(CCc1ccccc1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | bbbp+drd2+plogp |
mumoinstruct:train:b908511578e5c942 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=c1c2cc(N3CCOCC3)ccc2[nH]c(=S)n1CCC[NH+]1CCCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized lo... | <SMILES> O=c1c2cc(N3CCOCC3)ccc2[nH]c(=S)n1CCCN1CCN(c2ccccc2F)CC1 </SMILES> | {"source_smiles": "O=c1c2cc(N3CCOCC3)ccc2[nH]c(=S)n1CCC[NH+]1CCCC1", "properties": {"plogp": {"source": -1.46, "target": 1.42, "change": 2.88}, "qed": {"source": 0.76, "target": 0.54, "change": -0.22}, "drd2": {"source": 0.0, "target": 0.3, "change": 0.3}, "bbbp": {"source": 0.54, "target": 0.86, "change": 0.32}, "muta... | bbbp+drd2+plogp | O=c1c2cc(N3CCOCC3)ccc2[nH]c(=S)n1CCC[NH+]1CCCC1 | O=c1c2cc(N3CCOCC3)ccc2[nH]c(=S)n1CCCN1CCN(c2ccccc2F)CC1 | {
"plogp": {
"source": -1.46,
"target": 1.42,
"change": 2.88
},
"qed": {
"source": 0.76,
"target": 0.54,
"change": -0.22
},
"drd2": {
"source": 0,
"target": 0.3,
"change": 0.3
},
"bbbp": {
"source": 0.54,
"target": 0.86,
"change": 0.32
},
"mutagenicity":... | 1 | train | seen | O=c1c2cc(N3CCOCC3)ccc2[nH]c(=S)n1CCCN1CCN(c2ccccc2F)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:3698bdc2126bc766 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)cc2c1NC1CCC(NC(=O)C(C)N)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficie... | <SMILES> CC(=O)c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)cc2c1NC1CCC(CCN(C)C)CC1 </SMILES> | {"source_smiles": "CC(=O)c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)cc2c1NC1CCC(NC(=O)C(C)N)CC1", "properties": {"plogp": {"source": 1.66, "target": 3.39, "change": 1.73}, "qed": {"source": 0.36, "target": 0.37, "change": 0.01}, "drd2": {"source": 0.06, "target": 0.29, "change": 0.23}, "bbbp": {"source": 0.52, "target": 0.84, "chan... | bbbp+drd2+plogp | CC(=O)c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)cc2c1NC1CCC(NC(=O)C(C)N)CC1 | CC(=O)c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)cc2c1NC1CCC(CCN(C)C)CC1 | {
"plogp": {
"source": 1.66,
"target": 3.39,
"change": 1.73
},
"qed": {
"source": 0.36,
"target": 0.37,
"change": 0.01
},
"drd2": {
"source": 0.06,
"target": 0.29,
"change": 0.23
},
"bbbp": {
"source": 0.52,
"target": 0.84,
"change": 0.32
},
"mutagenicit... | 5 | train | seen | CC(=O)c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)cc2c1NC1CCC(CCN(C)C)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:f231a3469bd8fdb6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)C1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penal... | <SMILES> COCCN(C)C1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1 </SMILES> | {"source_smiles": "O=C(O)C1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)C1", "properties": {"plogp": {"source": 1.9, "target": 2.98, "change": 1.08}, "qed": {"source": 0.47, "target": 0.37, "change": -0.1}, "drd2": {"source": 0.03, "target": 0.48, "change": 0.45}, "bbbp": {"source": 0.53, "target": 0.86, "change": 0.33}... | bbbp+drd2+plogp | O=C(O)C1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)C1 | COCCN(C)C1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1 | {
"plogp": {
"source": 1.9,
"target": 2.98,
"change": 1.08
},
"qed": {
"source": 0.47,
"target": 0.37,
"change": -0.1
},
"drd2": {
"source": 0.03,
"target": 0.48,
"change": 0.45
},
"bbbp": {
"source": 0.53,
"target": 0.86,
"change": 0.33
},
"mutagenicity... | 0 | train | seen | COCCN(C)C1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:f4b8ccd1eb57837a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(-c3cc(=O)n(C(C)C)[nH]3)cc2F)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffi... | <SMILES> CCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(-c3ccccc3)cc2F)CC1 </SMILES> | {"source_smiles": "CCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(-c3cc(=O)n(C(C)C)[nH]3)cc2F)CC1", "properties": {"plogp": {"source": 1.2, "target": 2.61, "change": 1.41}, "qed": {"source": 0.51, "target": 0.5, "change": -0.01}, "drd2": {"source": 0.36, "target": 0.87, "change": 0.51}, "bbbp": {"source": 0.55, "target": 0.89, "ch... | bbbp+drd2+plogp | CCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(-c3cc(=O)n(C(C)C)[nH]3)cc2F)CC1 | CCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(-c3ccccc3)cc2F)CC1 | {
"plogp": {
"source": 1.2,
"target": 2.61,
"change": 1.41
},
"qed": {
"source": 0.51,
"target": 0.5,
"change": -0.01
},
"drd2": {
"source": 0.36,
"target": 0.87,
"change": 0.51
},
"bbbp": {
"source": 0.55,
"target": 0.89,
"change": 0.34
},
"mutagenicity... | 5 | train | seen | CCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(-c3ccccc3)cc2F)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:02e5db51f06494ee | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)N(CC2CC2)CCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octa... | <SMILES> C=CCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4ccccc4c2CC3(O)C1C5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)N(CC2CC2)CCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4", "properties": {"plogp": {"source": -27.99, "target": -26.19, "change": 1.8}, "qed": {"source": 0.29, "target": 0.58, "change": 0.29}, "drd2": {"source": 0.03, "target": 0.94, "change": 0.91}, "bbbp": {"sour... | bbbp+drd2+plogp | Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)N(CC2CC2)CCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 | C=CCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4ccccc4c2CC3(O)C1C5 | {
"plogp": {
"source": -27.99,
"target": -26.19,
"change": 1.8
},
"qed": {
"source": 0.29,
"target": 0.58,
"change": 0.29
},
"drd2": {
"source": 0.03,
"target": 0.94,
"change": 0.91
},
"bbbp": {
"source": 0.72,
"target": 0.96,
"change": 0.24
},
"mutageni... | 2 | train | seen | C=CCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4ccccc4c2CC3(O)C1C5 | bbbp+drd2+plogp |
mumoinstruct:train:34c9345283d6f579 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octano... | <SMILES> CC(C)Cc1[nH]c2c(c1-c1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 </SMILES> | {"source_smiles": "N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -29.18, "target": -18.13, "change": 11.05}, "qed": {"source": 0.16, "target": 0.45, "change": 0.29}, "drd2": {"source": 0.03, "target": 0.62, "change": 0.59}, "bbbp": {"sour... | bbbp+drd2+plogp | N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | CC(C)Cc1[nH]c2c(c1-c1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | {
"plogp": {
"source": -29.18,
"target": -18.13,
"change": 11.05
},
"qed": {
"source": 0.16,
"target": 0.45,
"change": 0.29
},
"drd2": {
"source": 0.03,
"target": 0.62,
"change": 0.59
},
"bbbp": {
"source": 0.3,
"target": 0.94,
"change": 0.64
},
"mutagen... | 1 | train | seen | CC(C)Cc1[nH]c2c(c1-c1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | bbbp+drd2+plogp |
mumoinstruct:train:0b1a25f70ea9d4d5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OC(COc1ccc(F)cc1)CN1CC[NH2+]CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your respons... | <SMILES> OC(COc1ccc(F)cc1)CN1CCN(Cc2ccc(Cl)cc2)CC1 </SMILES> | {"source_smiles": "OC(COc1ccc(F)cc1)CN1CC[NH2+]CC1", "properties": {"plogp": {"source": -2.53, "target": 1.48, "change": 4.01}, "qed": {"source": 0.74, "target": 0.8, "change": 0.06}, "drd2": {"source": 0.0, "target": 0.36, "change": 0.36}, "bbbp": {"source": 0.44, "target": 0.92, "change": 0.48}, "mutagenicity": {"sou... | bbbp+drd2+plogp | OC(COc1ccc(F)cc1)CN1CC[NH2+]CC1 | OC(COc1ccc(F)cc1)CN1CCN(Cc2ccc(Cl)cc2)CC1 | {
"plogp": {
"source": -2.53,
"target": 1.48,
"change": 4.01
},
"qed": {
"source": 0.74,
"target": 0.8,
"change": 0.06
},
"drd2": {
"source": 0,
"target": 0.36,
"change": 0.36
},
"bbbp": {
"source": 0.44,
"target": 0.92,
"change": 0.48
},
"mutagenicity":... | 4 | train | seen | OC(COc1ccc(F)cc1)CN1CCN(Cc2ccc(Cl)cc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:612e2ea40026224a | 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(Cc5cccs5)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": 3.41, "change": 1.41}, "qed": {"source": 0.31, "target": 0.44, "change": 0.13}, "drd2": {"source": 0.23, "target": 0.78, "change": 0.55}, "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(Cc5cccs5)CC4)cccc3[nH]2)cc1 | {
"plogp": {
"source": 2,
"target": 3.41,
"change": 1.41
},
"qed": {
"source": 0.31,
"target": 0.44,
"change": 0.13
},
"drd2": {
"source": 0.23,
"target": 0.78,
"change": 0.55
},
"bbbp": {
"source": 0.52,
"target": 0.92,
"change": 0.4
},
"mutagenicity": ... | 4 | train | seen | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccs5)CC4)cccc3[nH]2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:963cb73c241773cd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octano... | <SMILES> Oc1ccc2c3c1OC1c4oc5ccccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "CC(=O)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -28.61, "target": -25.88, "change": 2.73}, "qed": {"source": 0.29, "target": 0.67, "change": 0.38}, "drd2": {"source": 0.03, "target": 0.95, "change": 0.92}, "bbbp": {"sourc... | bbbp+drd2+plogp | CC(=O)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1c4oc5ccccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -28.61,
"target": -25.88,
"change": 2.73
},
"qed": {
"source": 0.29,
"target": 0.67,
"change": 0.38
},
"drd2": {
"source": 0.03,
"target": 0.95,
"change": 0.92
},
"bbbp": {
"source": 0.53,
"target": 0.97,
"change": 0.44
},
"mutagen... | 5 | train | seen | Oc1ccc2c3c1OC1c4oc5ccccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | bbbp+drd2+plogp |
mumoinstruct:train:e1822caf9f522c0f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2nccc(C(O)CN3CCC(NC(=O)C(=O)c4c[nH]c5c(C)cccc45)CC3)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficie... | <SMILES> COc1ccc2nccc(C(O)CN3CCC(NC(=O)Cc4ccc(Br)c5ccccc45)CC3)c2c1 </SMILES> | {"source_smiles": "COc1ccc2nccc(C(O)CN3CCC(NC(=O)C(=O)c4c[nH]c5c(C)cccc45)CC3)c2c1", "properties": {"plogp": {"source": 0.84, "target": 2.09, "change": 1.25}, "qed": {"source": 0.27, "target": 0.34, "change": 0.07}, "drd2": {"source": 0.27, "target": 0.59, "change": 0.32}, "bbbp": {"source": 0.23, "target": 0.48, "chan... | bbbp+drd2+plogp | COc1ccc2nccc(C(O)CN3CCC(NC(=O)C(=O)c4c[nH]c5c(C)cccc45)CC3)c2c1 | COc1ccc2nccc(C(O)CN3CCC(NC(=O)Cc4ccc(Br)c5ccccc45)CC3)c2c1 | {
"plogp": {
"source": 0.84,
"target": 2.09,
"change": 1.25
},
"qed": {
"source": 0.27,
"target": 0.34,
"change": 0.07
},
"drd2": {
"source": 0.27,
"target": 0.59,
"change": 0.32
},
"bbbp": {
"source": 0.23,
"target": 0.48,
"change": 0.25
},
"mutagenicit... | 1 | train | seen | COc1ccc2nccc(C(O)CN3CCC(NC(=O)Cc4ccc(Br)c5ccccc45)CC3)c2c1 | bbbp+drd2+plogp |
mumoinstruct:train:ec4f3f6ad2652557 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#Cc1cc(Nc2nc(NC3CC3)c3ncc(C#N)n3n2)c(Cl)c(C2CCN(C3CC(CO)(CO)C3)CC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition co... | <SMILES> N#Cc1cc(Nc2nc(NC3CC3)c3ncc(C#N)n3n2)c(Cl)c(C2CCN(CCC(F)(F)F)CC2)c1 </SMILES> | {"source_smiles": "N#Cc1cc(Nc2nc(NC3CC3)c3ncc(C#N)n3n2)c(Cl)c(C2CCN(C3CC(CO)(CO)C3)CC2)c1", "properties": {"plogp": {"source": -0.02, "target": 1.52, "change": 1.54}, "qed": {"source": 0.33, "target": 0.44, "change": 0.11}, "drd2": {"source": 0.16, "target": 0.46, "change": 0.3}, "bbbp": {"source": 0.58, "target": 0.79... | bbbp+drd2+plogp | N#Cc1cc(Nc2nc(NC3CC3)c3ncc(C#N)n3n2)c(Cl)c(C2CCN(C3CC(CO)(CO)C3)CC2)c1 | N#Cc1cc(Nc2nc(NC3CC3)c3ncc(C#N)n3n2)c(Cl)c(C2CCN(CCC(F)(F)F)CC2)c1 | {
"plogp": {
"source": -0.02,
"target": 1.52,
"change": 1.54
},
"qed": {
"source": 0.33,
"target": 0.44,
"change": 0.11
},
"drd2": {
"source": 0.16,
"target": 0.46,
"change": 0.3
},
"bbbp": {
"source": 0.58,
"target": 0.79,
"change": 0.21
},
"mutagenicit... | 5 | train | seen | N#Cc1cc(Nc2nc(NC3CC3)c3ncc(C#N)n3n2)c(Cl)c(C2CCN(CCC(F)(F)F)CC2)c1 | bbbp+drd2+plogp |
mumoinstruct:train:d2c6e49f1065fc30 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COCCCN1CCC[NH+](Cc2ccc(C#N)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your resp... | <SMILES> COCCCN1CCC[NH+](Cc2ccc(-c3ccc(C)cc3C)cc2)CC1 </SMILES> | {"source_smiles": "COCCCN1CCC[NH+](Cc2ccc(C#N)cc2)CC1", "properties": {"plogp": {"source": -5.48, "target": -3.43, "change": 2.05}, "qed": {"source": 0.78, "target": 0.76, "change": -0.02}, "drd2": {"source": 0.14, "target": 0.54, "change": 0.4}, "bbbp": {"source": 0.55, "target": 0.77, "change": 0.22}, "mutagenicity":... | bbbp+drd2+plogp | COCCCN1CCC[NH+](Cc2ccc(C#N)cc2)CC1 | COCCCN1CCC[NH+](Cc2ccc(-c3ccc(C)cc3C)cc2)CC1 | {
"plogp": {
"source": -5.48,
"target": -3.43,
"change": 2.05
},
"qed": {
"source": 0.78,
"target": 0.76,
"change": -0.02
},
"drd2": {
"source": 0.14,
"target": 0.54,
"change": 0.4
},
"bbbp": {
"source": 0.55,
"target": 0.77,
"change": 0.22
},
"mutagenic... | 2 | train | seen | COCCCN1CCC[NH+](Cc2ccc(-c3ccc(C)cc3C)cc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:5f756b2eb8148d92 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=c1[nH]c2ccc(OC3CCN(CCO)CC3)cc2c2c1CSCC2 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Yo... | <SMILES> O=c1[nH]c2ccc(OC3CCN(Cc4ccccc4)CC3)cc2c2c1CSCC2 </SMILES> | {"source_smiles": "O=c1[nH]c2ccc(OC3CCN(CCO)CC3)cc2c2c1CSCC2", "properties": {"plogp": {"source": 0.41, "target": 2.18, "change": 1.77}, "qed": {"source": 0.87, "target": 0.7, "change": -0.17}, "drd2": {"source": 0.12, "target": 0.69, "change": 0.57}, "bbbp": {"source": 0.71, "target": 0.91, "change": 0.2}, "mutagenici... | bbbp+drd2+plogp | O=c1[nH]c2ccc(OC3CCN(CCO)CC3)cc2c2c1CSCC2 | O=c1[nH]c2ccc(OC3CCN(Cc4ccccc4)CC3)cc2c2c1CSCC2 | {
"plogp": {
"source": 0.41,
"target": 2.18,
"change": 1.77
},
"qed": {
"source": 0.87,
"target": 0.7,
"change": -0.17
},
"drd2": {
"source": 0.12,
"target": 0.69,
"change": 0.57
},
"bbbp": {
"source": 0.71,
"target": 0.91,
"change": 0.2
},
"mutagenicity... | 2 | train | seen | O=c1[nH]c2ccc(OC3CCN(Cc4ccccc4)CC3)cc2c2c1CSCC2 | bbbp+drd2+plogp |
mumoinstruct:train:b5e2cdfd85facabf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient... | <SMILES> O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccncc1 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -20.1, "change": 1.5}, "qed": {"source": 0.34, "target": 0.66, "change": 0.32}, "drd2": {"source": 0.06, "target": 0.83, "change": 0.77}, "bbbp": {"source": 0.52, "target": 0.79, "chang... | 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)c1ccncc1 | {
"plogp": {
"source": -21.6,
"target": -20.1,
"change": 1.5
},
"qed": {
"source": 0.34,
"target": 0.66,
"change": 0.32
},
"drd2": {
"source": 0.06,
"target": 0.83,
"change": 0.77
},
"bbbp": {
"source": 0.52,
"target": 0.79,
"change": 0.27
},
"mutagenici... | 0 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccncc1 | bbbp+drd2+plogp |
mumoinstruct:train:71b69efabbe47d6c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)CNCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
... | <SMILES> Clc1ccc2c(NCCCN3CCN(CC(c4ccccc4)c4ccccc4)CC3)ccnc2c1 </SMILES> | {"source_smiles": "O=C(O)CNCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1", "properties": {"plogp": {"source": 0.98, "target": 3.63, "change": 2.65}, "qed": {"source": 0.48, "target": 0.29, "change": -0.19}, "drd2": {"source": 0.22, "target": 0.82, "change": 0.6}, "bbbp": {"source": 0.73, "target": 0.96, "change": 0.23}, "mutagen... | bbbp+drd2+plogp | O=C(O)CNCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1 | Clc1ccc2c(NCCCN3CCN(CC(c4ccccc4)c4ccccc4)CC3)ccnc2c1 | {
"plogp": {
"source": 0.98,
"target": 3.63,
"change": 2.65
},
"qed": {
"source": 0.48,
"target": 0.29,
"change": -0.19
},
"drd2": {
"source": 0.22,
"target": 0.82,
"change": 0.6
},
"bbbp": {
"source": 0.73,
"target": 0.96,
"change": 0.23
},
"mutagenicit... | 0 | train | seen | Clc1ccc2c(NCCCN3CCN(CC(c4ccccc4)c4ccccc4)CC3)ccnc2c1 | bbbp+drd2+plogp |
mumoinstruct:train:7fd93682f2b71b36 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCCOc1ccc(-c2nc(N3CC[NH+](C)CC3)c3ccccc3n2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized log... | <SMILES> CCCOc1ccc(-c2nc(N3CCN(CC)CC3)c3ccccc3n2)cc1 </SMILES> | {"source_smiles": "CCCOc1ccc(-c2nc(N3CC[NH+](C)CC3)c3ccccc3n2)cc1", "properties": {"plogp": {"source": 0.25, "target": 2.62, "change": 2.37}, "qed": {"source": 0.76, "target": 0.64, "change": -0.12}, "drd2": {"source": 0.01, "target": 0.71, "change": 0.7}, "bbbp": {"source": 0.77, "target": 0.98, "change": 0.21}, "muta... | bbbp+drd2+plogp | CCCOc1ccc(-c2nc(N3CC[NH+](C)CC3)c3ccccc3n2)cc1 | CCCOc1ccc(-c2nc(N3CCN(CC)CC3)c3ccccc3n2)cc1 | {
"plogp": {
"source": 0.25,
"target": 2.62,
"change": 2.37
},
"qed": {
"source": 0.76,
"target": 0.64,
"change": -0.12
},
"drd2": {
"source": 0.01,
"target": 0.71,
"change": 0.7
},
"bbbp": {
"source": 0.77,
"target": 0.98,
"change": 0.21
},
"mutagenicit... | 0 | train | seen | CCCOc1ccc(-c2nc(N3CCN(CC)CC3)c3ccccc3n2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:5092cf8ac4fa9ea4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CC(O)C(CO)C4)n3)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (... | <SMILES> CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(N(C)C)C4)n3)cc2)CC1 </SMILES> | {"source_smiles": "CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CC(O)C(CO)C4)n3)cc2)CC1", "properties": {"plogp": {"source": -1.67, "target": -0.27, "change": 1.4}, "qed": {"source": 0.59, "target": 0.61, "change": 0.02}, "drd2": {"source": 0.07, "target": 0.38, "change": 0.31}, "bbbp": {"source": 0.24, "target": 0.76, "change"... | bbbp+drd2+plogp | CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CC(O)C(CO)C4)n3)cc2)CC1 | CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(N(C)C)C4)n3)cc2)CC1 | {
"plogp": {
"source": -1.67,
"target": -0.27,
"change": 1.4
},
"qed": {
"source": 0.59,
"target": 0.61,
"change": 0.02
},
"drd2": {
"source": 0.07,
"target": 0.38,
"change": 0.31
},
"bbbp": {
"source": 0.24,
"target": 0.76,
"change": 0.52
},
"mutagenici... | 4 | train | seen | CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(N(C)C)C4)n3)cc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:d74112be9ad7fac4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)CC1NC(C(=O)NCCC(O)CO)C(c2cccc(Cl)c2F)C12C(=O)Nc1cc(Cl)ccc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeff... | <SMILES> CN1CCC(NC(=O)C2NC(CC(C)(C)C)C3(C(=O)Nc4cc(Cl)ccc43)C2c2cccc(Cl)c2F)CC1 </SMILES> | {"source_smiles": "CC(C)(C)CC1NC(C(=O)NCCC(O)CO)C(c2cccc(Cl)c2F)C12C(=O)Nc1cc(Cl)ccc12", "properties": {"plogp": {"source": -0.87, "target": 0.29, "change": 1.16}, "qed": {"source": 0.36, "target": 0.49, "change": 0.13}, "drd2": {"source": 0.04, "target": 0.29, "change": 0.25}, "bbbp": {"source": 0.55, "target": 0.91, ... | bbbp+drd2+plogp | CC(C)(C)CC1NC(C(=O)NCCC(O)CO)C(c2cccc(Cl)c2F)C12C(=O)Nc1cc(Cl)ccc12 | CN1CCC(NC(=O)C2NC(CC(C)(C)C)C3(C(=O)Nc4cc(Cl)ccc43)C2c2cccc(Cl)c2F)CC1 | {
"plogp": {
"source": -0.87,
"target": 0.29,
"change": 1.16
},
"qed": {
"source": 0.36,
"target": 0.49,
"change": 0.13
},
"drd2": {
"source": 0.04,
"target": 0.29,
"change": 0.25
},
"bbbp": {
"source": 0.55,
"target": 0.91,
"change": 0.36
},
"mutagenici... | 4 | train | seen | CN1CCC(NC(=O)C2NC(CC(C)(C)C)C3(C(=O)Nc4cc(Cl)ccc43)C2c2cccc(Cl)c2F)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:e11fbe625455c066 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1cnc2cc(-c3ccc(OCCO)cc3)nc(N3CCC(CO)C3)c2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized lo... | <SMILES> Cn1cnc2cc(-c3ccc(C4CCC(N5CCOCC5)CC4)cc3)nc(N3CCC(CO)C3)c2c1=O </SMILES> | {"source_smiles": "Cn1cnc2cc(-c3ccc(OCCO)cc3)nc(N3CCC(CO)C3)c2c1=O", "properties": {"plogp": {"source": -0.65, "target": 0.4, "change": 1.05}, "qed": {"source": 0.65, "target": 0.57, "change": -0.08}, "drd2": {"source": 0.0, "target": 0.24, "change": 0.24}, "bbbp": {"source": 0.44, "target": 0.8, "change": 0.36}, "muta... | bbbp+drd2+plogp | Cn1cnc2cc(-c3ccc(OCCO)cc3)nc(N3CCC(CO)C3)c2c1=O | Cn1cnc2cc(-c3ccc(C4CCC(N5CCOCC5)CC4)cc3)nc(N3CCC(CO)C3)c2c1=O | {
"plogp": {
"source": -0.65,
"target": 0.4,
"change": 1.05
},
"qed": {
"source": 0.65,
"target": 0.57,
"change": -0.08
},
"drd2": {
"source": 0,
"target": 0.24,
"change": 0.24
},
"bbbp": {
"source": 0.44,
"target": 0.8,
"change": 0.36
},
"mutagenicity":... | 1 | train | seen | Cn1cnc2cc(-c3ccc(C4CCC(N5CCOCC5)CC4)cc3)nc(N3CCC(CO)C3)c2c1=O | bbbp+drd2+plogp |
mumoinstruct:train:bf8e7b30328b36c7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CC4(CN(C)C4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CC4(CN(C)C4)C3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.26, "target": 1.15, "change": 1.41}, "qed": {"source": 0.61, "target": 0.57, "change": -0.04}, "drd2": {"source": 0.14, "target": 0.46, "change": 0.32}, "bbbp": {"source": 0.59, "target": 0.84, "chan... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC4(CN(C)C4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.26,
"target": 1.15,
"change": 1.41
},
"qed": {
"source": 0.61,
"target": 0.57,
"change": -0.04
},
"drd2": {
"source": 0.14,
"target": 0.46,
"change": 0.32
},
"bbbp": {
"source": 0.59,
"target": 0.84,
"change": 0.25
},
"mutagenic... | 5 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:8c04527340c9b82c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CCCN1CCCOc1ccc(C(=O)CN2CCN(C(=O)c3cccn3C)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalize... | <SMILES> CC1CCCN1CCCOc1ccc(C(=O)CN2CCC(C(F)(F)F)CC2)cc1 </SMILES> | {"source_smiles": "CC1CCCN1CCCOc1ccc(C(=O)CN2CCN(C(=O)c3cccn3C)CC2)cc1", "properties": {"plogp": {"source": 0.76, "target": 1.85, "change": 1.09}, "qed": {"source": 0.43, "target": 0.47, "change": 0.04}, "drd2": {"source": 0.33, "target": 0.83, "change": 0.5}, "bbbp": {"source": 0.77, "target": 0.98, "change": 0.21}, "... | bbbp+drd2+plogp | CC1CCCN1CCCOc1ccc(C(=O)CN2CCN(C(=O)c3cccn3C)CC2)cc1 | CC1CCCN1CCCOc1ccc(C(=O)CN2CCC(C(F)(F)F)CC2)cc1 | {
"plogp": {
"source": 0.76,
"target": 1.85,
"change": 1.09
},
"qed": {
"source": 0.43,
"target": 0.47,
"change": 0.04
},
"drd2": {
"source": 0.33,
"target": 0.83,
"change": 0.5
},
"bbbp": {
"source": 0.77,
"target": 0.98,
"change": 0.21
},
"mutagenicity... | 5 | train | seen | CC1CCCN1CCCOc1ccc(C(=O)CN2CCC(C(F)(F)F)CC2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:5e4f6a2bfb0c4050 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(Cc1c[nH]c2c(OCC(=O)O)cccc12)NCC(O)c1cccc(Cl)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized ... | <SMILES> CC(Cc1c[nH]c2cc(Cl)ccc12)NCC(O)c1cccc(Cl)c1 </SMILES> | {"source_smiles": "CC(Cc1c[nH]c2c(OCC(=O)O)cccc12)NCC(O)c1cccc(Cl)c1", "properties": {"plogp": {"source": 0.86, "target": 1.92, "change": 1.06}, "qed": {"source": 0.44, "target": 0.59, "change": 0.15}, "drd2": {"source": 0.31, "target": 0.78, "change": 0.47}, "bbbp": {"source": 0.41, "target": 0.82, "change": 0.41}, "m... | bbbp+drd2+plogp | CC(Cc1c[nH]c2c(OCC(=O)O)cccc12)NCC(O)c1cccc(Cl)c1 | CC(Cc1c[nH]c2cc(Cl)ccc12)NCC(O)c1cccc(Cl)c1 | {
"plogp": {
"source": 0.86,
"target": 1.92,
"change": 1.06
},
"qed": {
"source": 0.44,
"target": 0.59,
"change": 0.15
},
"drd2": {
"source": 0.31,
"target": 0.78,
"change": 0.47
},
"bbbp": {
"source": 0.41,
"target": 0.82,
"change": 0.41
},
"mutagenicit... | 0 | train | seen | CC(Cc1c[nH]c2cc(Cl)ccc12)NCC(O)c1cccc(Cl)c1 | bbbp+drd2+plogp |
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