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:7656f0bb229a46ec | 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(=N)NCc1ccc2[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": -19.14, "change": 9.33}, "qed": {"source": 0.3, "target": 0.27, "change": -0.03}, "drd2": {"source": 0.04, "target": 0.51, "change": 0.47}, "bbbp": {"source": 0... | bbbp+drd2+plogp | CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | CCC(=N)NCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -28.47,
"target": -19.14,
"change": 9.33
},
"qed": {
"source": 0.3,
"target": 0.27,
"change": -0.03
},
"drd2": {
"source": 0.04,
"target": 0.51,
"change": 0.47
},
"bbbp": {
"source": 0.64,
"target": 0.85,
"change": 0.21
},
"mutagen... | 1 | train | seen | CCC(=N)NCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | bbbp+drd2+plogp |
mumoinstruct:train:f9fc7c3a97730023 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc2c(C(=O)NCC(O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition ... | <SMILES> O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2c(F)cccc12 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc2c(C(=O)NCC(O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1", "properties": {"plogp": {"source": -0.19, "target": 0.95, "change": 1.14}, "qed": {"source": 0.32, "target": 0.45, "change": 0.13}, "drd2": {"source": 0.39, "target": 0.88, "change": 0.49}, "bbbp": {"source": 0.26, "target": 0... | bbbp+drd2+plogp | NS(=O)(=O)c1ccc2c(C(=O)NCC(O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1 | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2c(F)cccc12 | {
"plogp": {
"source": -0.19,
"target": 0.95,
"change": 1.14
},
"qed": {
"source": 0.32,
"target": 0.45,
"change": 0.13
},
"drd2": {
"source": 0.39,
"target": 0.88,
"change": 0.49
},
"bbbp": {
"source": 0.26,
"target": 0.64,
"change": 0.38
},
"mutagenici... | 4 | train | seen | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2c(F)cccc12 | bbbp+drd2+plogp |
mumoinstruct:train:5a377e796fc87ba2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCOC4(CCNCC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficien... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)F)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCOC4(CCNCC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.27, "target": 0.84, "change": 1.11}, "qed": {"source": 0.53, "target": 0.55, "change": 0.02}, "drd2": {"source": 0.07, "target": 0.46, "change": 0.39}, "bbbp": {"source": 0.51, "target": 0.76, "chan... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CCOC4(CCNCC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)F)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.27,
"target": 0.84,
"change": 1.11
},
"qed": {
"source": 0.53,
"target": 0.55,
"change": 0.02
},
"drd2": {
"source": 0.07,
"target": 0.46,
"change": 0.39
},
"bbbp": {
"source": 0.51,
"target": 0.76,
"change": 0.25
},
"mutagenici... | 5 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)F)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:45f12539bd610331 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc2c(C(=O)NCC(O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition ... | <SMILES> O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2ccccc12 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc2c(C(=O)NCC(O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1", "properties": {"plogp": {"source": -0.19, "target": 1.05, "change": 1.24}, "qed": {"source": 0.32, "target": 0.47, "change": 0.15}, "drd2": {"source": 0.39, "target": 0.8, "change": 0.41}, "bbbp": {"source": 0.26, "target": 0.... | bbbp+drd2+plogp | NS(=O)(=O)c1ccc2c(C(=O)NCC(O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1 | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2ccccc12 | {
"plogp": {
"source": -0.19,
"target": 1.05,
"change": 1.24
},
"qed": {
"source": 0.32,
"target": 0.47,
"change": 0.15
},
"drd2": {
"source": 0.39,
"target": 0.8,
"change": 0.41
},
"bbbp": {
"source": 0.26,
"target": 0.52,
"change": 0.26
},
"mutagenicit... | 5 | train | seen | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2ccccc12 | bbbp+drd2+plogp |
mumoinstruct:train:ee5479dfe8b330fa | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(CO)o4)CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pen... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4cc(-c5ccc(Cl)cc5)no4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(CO)o4)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -0.33, "target": 1.19, "change": 1.52}, "qed": {"source": 0.67, "target": 0.5, "change": -0.17}, "drd2": {"source": 0.18, "target": 0.48, "change": 0.3}, "bbbp": {"source": 0.24, "target": 0.51, "change": 0.... | bbbp+drd2+plogp | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(CO)o4)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4cc(-c5ccc(Cl)cc5)no4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -0.33,
"target": 1.19,
"change": 1.52
},
"qed": {
"source": 0.67,
"target": 0.5,
"change": -0.17
},
"drd2": {
"source": 0.18,
"target": 0.48,
"change": 0.3
},
"bbbp": {
"source": 0.24,
"target": 0.51,
"change": 0.27
},
"mutagenicit... | 4 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4cc(-c5ccc(Cl)cc5)no4)CC3)c(F)c2)C(=O)O1 | bbbp+drd2+plogp |
mumoinstruct:train:cb2a44cbbfb8ec16 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[N+](C)([O-])Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalize... | <SMILES> Clc1ccc2c(c1)C(c1ccccc1)=NCc1nnc(CN3CCN(c4ccccc4)CC3)n1-2 </SMILES> | {"source_smiles": "C[N+](C)([O-])Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2", "properties": {"plogp": {"source": -2.54, "target": -1.12, "change": 1.42}, "qed": {"source": 0.53, "target": 0.44, "change": -0.09}, "drd2": {"source": 0.0, "target": 0.35, "change": 0.35}, "bbbp": {"source": 0.62, "target": 0.95, "change": 0.33}... | bbbp+drd2+plogp | C[N+](C)([O-])Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2 | Clc1ccc2c(c1)C(c1ccccc1)=NCc1nnc(CN3CCN(c4ccccc4)CC3)n1-2 | {
"plogp": {
"source": -2.54,
"target": -1.12,
"change": 1.42
},
"qed": {
"source": 0.53,
"target": 0.44,
"change": -0.09
},
"drd2": {
"source": 0,
"target": 0.35,
"change": 0.35
},
"bbbp": {
"source": 0.62,
"target": 0.95,
"change": 0.33
},
"mutagenicit... | 1 | train | seen | Clc1ccc2c(c1)C(c1ccccc1)=NCc1nnc(CN3CCN(c4ccccc4)CC3)n1-2 | bbbp+drd2+plogp |
mumoinstruct:train:132bd963325466fe | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(C=Cc1ccc(O)c(O)c1)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized ... | <SMILES> O=C(C=Cc1ccc(Br)cc1)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 </SMILES> | {"source_smiles": "O=C(C=Cc1ccc(O)c(O)c1)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1", "properties": {"plogp": {"source": 2.11, "target": 3.24, "change": 1.13}, "qed": {"source": 0.6, "target": 0.6, "change": 0.0}, "drd2": {"source": 0.3, "target": 0.53, "change": 0.23}, "bbbp": {"source": 0.7, "target": 0.97, "change": 0.27}, "mutage... | bbbp+drd2+plogp | O=C(C=Cc1ccc(O)c(O)c1)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 | O=C(C=Cc1ccc(Br)cc1)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 | {
"plogp": {
"source": 2.11,
"target": 3.24,
"change": 1.13
},
"qed": {
"source": 0.6,
"target": 0.6,
"change": 0
},
"drd2": {
"source": 0.3,
"target": 0.53,
"change": 0.23
},
"bbbp": {
"source": 0.7,
"target": 0.97,
"change": 0.27
},
"mutagenicity": {
... | 4 | train | seen | O=C(C=Cc1ccc(Br)cc1)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:420cc871b3f0cb56 | 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> CCC(=O)NCCc1ccc2[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": -19.12, "change": 9.69}, "qed": {"source": 0.26, "target": 0.4, "change": 0.14}, "drd2": {"source": 0.04, "target": 0.36, "change": 0.32}, "bbbp": {"source": 0.5... | bbbp+drd2+plogp | Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 | CCC(=O)NCCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -28.81,
"target": -19.12,
"change": 9.69
},
"qed": {
"source": 0.26,
"target": 0.4,
"change": 0.14
},
"drd2": {
"source": 0.04,
"target": 0.36,
"change": 0.32
},
"bbbp": {
"source": 0.57,
"target": 0.86,
"change": 0.29
},
"mutageni... | 1 | train | seen | CCC(=O)NCCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | bbbp+drd2+plogp |
mumoinstruct:train:0fc3c75dded83f7d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N=C(N)c1ccc(CNC(=O)C2CCCN2CCCc2ccccc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Yo... | <SMILES> O=C(NCc1cccc(Cl)c1)C1CCCN1CCCc1ccccc1 </SMILES> | {"source_smiles": "N=C(N)c1ccc(CNC(=O)C2CCCN2CCCc2ccccc2)cc1", "properties": {"plogp": {"source": 1.02, "target": 2.16, "change": 1.14}, "qed": {"source": 0.5, "target": 0.81, "change": 0.31}, "drd2": {"source": 0.27, "target": 0.69, "change": 0.42}, "bbbp": {"source": 0.76, "target": 0.97, "change": 0.21}, "mutagenici... | bbbp+drd2+plogp | N=C(N)c1ccc(CNC(=O)C2CCCN2CCCc2ccccc2)cc1 | O=C(NCc1cccc(Cl)c1)C1CCCN1CCCc1ccccc1 | {
"plogp": {
"source": 1.02,
"target": 2.16,
"change": 1.14
},
"qed": {
"source": 0.5,
"target": 0.81,
"change": 0.31
},
"drd2": {
"source": 0.27,
"target": 0.69,
"change": 0.42
},
"bbbp": {
"source": 0.76,
"target": 0.97,
"change": 0.21
},
"mutagenicity... | 5 | train | seen | O=C(NCc1cccc(Cl)c1)C1CCCN1CCCc1ccccc1 | bbbp+drd2+plogp |
mumoinstruct:train:979d3394bb4228c5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1c2cc(OCC(O)CO)ccc2COc2cc(Nc3ccc(F)cc3F)ccc21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized l... | <SMILES> CCN(CC)CCOc1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1OC2 </SMILES> | {"source_smiles": "O=C1c2cc(OCC(O)CO)ccc2COc2cc(Nc3ccc(F)cc3F)ccc21", "properties": {"plogp": {"source": -2.37, "target": -0.48, "change": 1.89}, "qed": {"source": 0.56, "target": 0.49, "change": -0.07}, "drd2": {"source": 0.01, "target": 0.38, "change": 0.37}, "bbbp": {"source": 0.44, "target": 0.86, "change": 0.42}, ... | bbbp+drd2+plogp | O=C1c2cc(OCC(O)CO)ccc2COc2cc(Nc3ccc(F)cc3F)ccc21 | CCN(CC)CCOc1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1OC2 | {
"plogp": {
"source": -2.37,
"target": -0.48,
"change": 1.89
},
"qed": {
"source": 0.56,
"target": 0.49,
"change": -0.07
},
"drd2": {
"source": 0.01,
"target": 0.38,
"change": 0.37
},
"bbbp": {
"source": 0.44,
"target": 0.86,
"change": 0.42
},
"mutageni... | 4 | train | seen | CCN(CC)CCOc1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1OC2 | bbbp+drd2+plogp |
mumoinstruct:train:34859b84cc770ec6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCC(C(=O)N(C)C)N(Cc5ccccc5F)C4)cc23)ccn1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coef... | <SMILES> Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCN(Cc5ccccc5F)C4)cc23)ccn1 </SMILES> | {"source_smiles": "Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCC(C(=O)N(C)C)N(Cc5ccccc5F)C4)cc23)ccn1", "properties": {"plogp": {"source": 0.74, "target": 1.79, "change": 1.05}, "qed": {"source": 0.41, "target": 0.48, "change": 0.07}, "drd2": {"source": 0.11, "target": 0.43, "change": 0.32}, "bbbp": {"source": 0.68, "target": 0.9, "... | bbbp+drd2+plogp | Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCC(C(=O)N(C)C)N(Cc5ccccc5F)C4)cc23)ccn1 | Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCN(Cc5ccccc5F)C4)cc23)ccn1 | {
"plogp": {
"source": 0.74,
"target": 1.79,
"change": 1.05
},
"qed": {
"source": 0.41,
"target": 0.48,
"change": 0.07
},
"drd2": {
"source": 0.11,
"target": 0.43,
"change": 0.32
},
"bbbp": {
"source": 0.68,
"target": 0.9,
"change": 0.22
},
"mutagenicity... | 0 | train | seen | Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCN(Cc5ccccc5F)C4)cc23)ccn1 | bbbp+drd2+plogp |
mumoinstruct:train:cb4b6df794b5c054 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(CO)(CO)CO)CC3)c(F)cc2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pena... | <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccc(CN5CCN(c6ccccc6F)CC5)cc4)CC3)c(F)cc2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(CO)(CO)CO)CC3)c(F)cc2c1=O", "properties": {"plogp": {"source": -1.49, "target": 2.36, "change": 3.85}, "qed": {"source": 0.48, "target": 0.3, "change": -0.18}, "drd2": {"source": 0.05, "target": 0.25, "change": 0.2}, "bbbp": {"source": 0.24, "target": 0.7, "change": 0.46... | bbbp+drd2+plogp | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(CO)(CO)CO)CC3)c(F)cc2c1=O | O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccc(CN5CCN(c6ccccc6F)CC5)cc4)CC3)c(F)cc2c1=O | {
"plogp": {
"source": -1.49,
"target": 2.36,
"change": 3.85
},
"qed": {
"source": 0.48,
"target": 0.3,
"change": -0.18
},
"drd2": {
"source": 0.05,
"target": 0.25,
"change": 0.2
},
"bbbp": {
"source": 0.24,
"target": 0.7,
"change": 0.46
},
"mutagenicity... | 5 | train | seen | O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccc(CN5CCN(c6ccccc6F)CC5)cc4)CC3)c(F)cc2c1=O | bbbp+drd2+plogp |
mumoinstruct:train:0e182fb9c5db27a4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C(=O)NCC1CCC(O)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water parti... | <SMILES> COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C </SMILES> | {"source_smiles": "COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C(=O)NCC1CCC(O)C1", "properties": {"plogp": {"source": 0.11, "target": 1.44, "change": 1.33}, "qed": {"source": 0.22, "target": 0.41, "change": 0.19}, "drd2": {"source": 0.12, "target": 0.34, "change": 0.22}, "bbbp": {"source": 0.53, "target... | bbbp+drd2+plogp | COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C(=O)NCC1CCC(O)C1 | COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C | {
"plogp": {
"source": 0.11,
"target": 1.44,
"change": 1.33
},
"qed": {
"source": 0.22,
"target": 0.41,
"change": 0.19
},
"drd2": {
"source": 0.12,
"target": 0.34,
"change": 0.22
},
"bbbp": {
"source": 0.53,
"target": 0.78,
"change": 0.25
},
"mutagenicit... | 5 | train | seen | COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C | bbbp+drd2+plogp |
mumoinstruct:train:b5bbbc8edd7d9bb1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C(=NC)NC#N)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffic... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCOCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCN(C(=NC)NC#N)CC3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.33, "target": 0.77, "change": 1.1}, "qed": {"source": 0.18, "target": 0.53, "change": 0.35}, "drd2": {"source": 0.02, "target": 0.35, "change": 0.33}, "bbbp": {"source": 0.15, "target": 0.75, "ch... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CCN(C(=NC)NC#N)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCOCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.33,
"target": 0.77,
"change": 1.1
},
"qed": {
"source": 0.18,
"target": 0.53,
"change": 0.35
},
"drd2": {
"source": 0.02,
"target": 0.35,
"change": 0.33
},
"bbbp": {
"source": 0.15,
"target": 0.75,
"change": 0.6
},
"mutagenicity... | 2 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCOCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:8c910a385347c18c | 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> Fc1cc(F)cc(CCN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1 </SMILES> | {"source_smiles": "c1c[nH]c(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)n1", "properties": {"plogp": {"source": 0.36, "target": 1.59, "change": 1.23}, "qed": {"source": 0.51, "target": 0.44, "change": -0.07}, "drd2": {"source": 0.19, "target": 0.72, "change": 0.53}, "bbbp": {"source": 0.66, "target": 0.87, "change": 0.21}... | bbbp+drd2+plogp | c1c[nH]c(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)n1 | Fc1cc(F)cc(CCN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1 | {
"plogp": {
"source": 0.36,
"target": 1.59,
"change": 1.23
},
"qed": {
"source": 0.51,
"target": 0.44,
"change": -0.07
},
"drd2": {
"source": 0.19,
"target": 0.72,
"change": 0.53
},
"bbbp": {
"source": 0.66,
"target": 0.87,
"change": 0.21
},
"mutagenici... | 1 | train | seen | Fc1cc(F)cc(CCN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1 | bbbp+drd2+plogp |
mumoinstruct:train:b88b3bc825b550c7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C(C)CO)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficien... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCC4)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": 1.52, "change": 1.41}, "qed": {"source": 0.51, "target": 0.54, "change": 0.03}, "drd2": {"source": 0.2, "target": 0.46, "change": 0.26}, "bbbp": {"source": 0.33, "target": 0.79, "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(C4CCC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": 0.11,
"target": 1.52,
"change": 1.41
},
"qed": {
"source": 0.51,
"target": 0.54,
"change": 0.03
},
"drd2": {
"source": 0.2,
"target": 0.46,
"change": 0.26
},
"bbbp": {
"source": 0.33,
"target": 0.79,
"change": 0.46
},
"mutagenicity... | 1 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:86aeb3fa914241bd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OC(COc1ccc2ccccc2c1)CN1CC[NH2+]CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your resp... | <SMILES> OC(COc1ccc2ccccc2c1)CN1CCN(c2ccc(F)cc2)CC1 </SMILES> | {"source_smiles": "OC(COc1ccc2ccccc2c1)CN1CC[NH2+]CC1", "properties": {"plogp": {"source": -1.64, "target": 1.72, "change": 3.36}, "qed": {"source": 0.84, "target": 0.71, "change": -0.13}, "drd2": {"source": 0.0, "target": 0.27, "change": 0.27}, "bbbp": {"source": 0.53, "target": 0.91, "change": 0.38}, "mutagenicity": ... | bbbp+drd2+plogp | OC(COc1ccc2ccccc2c1)CN1CC[NH2+]CC1 | OC(COc1ccc2ccccc2c1)CN1CCN(c2ccc(F)cc2)CC1 | {
"plogp": {
"source": -1.64,
"target": 1.72,
"change": 3.36
},
"qed": {
"source": 0.84,
"target": 0.71,
"change": -0.13
},
"drd2": {
"source": 0,
"target": 0.27,
"change": 0.27
},
"bbbp": {
"source": 0.53,
"target": 0.91,
"change": 0.38
},
"mutagenicity... | 2 | train | seen | OC(COc1ccc2ccccc2c1)CN1CCN(c2ccc(F)cc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:920aacc5a85d147c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2nccc(C(O)CN3CCC(NCc4cc5cccc(O)c5c(=O)[nH]4)CC3)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (... | <SMILES> COc1ccc2nccc(C(O)CN3CCC(NCc4cc5cc(OC(F)(F)F)ccc5[nH]4)CC3)c2c1 </SMILES> | {"source_smiles": "COc1ccc2nccc(C(O)CN3CCC(NCc4cc5cccc(O)c5c(=O)[nH]4)CC3)c2c1", "properties": {"plogp": {"source": 0.45, "target": 1.71, "change": 1.26}, "qed": {"source": 0.33, "target": 0.31, "change": -0.02}, "drd2": {"source": 0.48, "target": 0.69, "change": 0.21}, "bbbp": {"source": 0.32, "target": 0.58, "change"... | bbbp+drd2+plogp | COc1ccc2nccc(C(O)CN3CCC(NCc4cc5cccc(O)c5c(=O)[nH]4)CC3)c2c1 | COc1ccc2nccc(C(O)CN3CCC(NCc4cc5cc(OC(F)(F)F)ccc5[nH]4)CC3)c2c1 | {
"plogp": {
"source": 0.45,
"target": 1.71,
"change": 1.26
},
"qed": {
"source": 0.33,
"target": 0.31,
"change": -0.02
},
"drd2": {
"source": 0.48,
"target": 0.69,
"change": 0.21
},
"bbbp": {
"source": 0.32,
"target": 0.58,
"change": 0.26
},
"mutagenici... | 1 | train | seen | COc1ccc2nccc(C(O)CN3CCC(NCc4cc5cc(OC(F)(F)F)ccc5[nH]4)CC3)c2c1 | 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(CC4CCCO4)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": 0.3, "change": 1.12}, "qed": {"source": 0.61, "target": 0.52, "change": -0.09}, "drd2": {"source": 0.01, "target": 0.48, "change": 0.47}, "bbbp": {"source": 0.44, "target": 0.66, "change": 0.... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CCCO4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.82,
"target": 0.3,
"change": 1.12
},
"qed": {
"source": 0.61,
"target": 0.52,
"change": -0.09
},
"drd2": {
"source": 0.01,
"target": 0.48,
"change": 0.47
},
"bbbp": {
"source": 0.44,
"target": 0.66,
"change": 0.22
},
"mutagenici... | 2 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CCCO4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:d839c8f80f53ea3b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC12CCC3c4cc(O)c(=O)ccc4CCC3C1CCC2O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your res... | <SMILES> CC12CCC3c4cc(F)ccc4CCC3C1CCC2O </SMILES> | {"source_smiles": "CC12CCC3c4cc(O)c(=O)ccc4CCC3C1CCC2O", "properties": {"plogp": {"source": -3.84, "target": 0.7, "change": 4.54}, "qed": {"source": 0.77, "target": 0.76, "change": -0.01}, "drd2": {"source": 0.16, "target": 0.4, "change": 0.24}, "bbbp": {"source": 0.71, "target": 0.98, "change": 0.27}, "mutagenicity": ... | bbbp+drd2+plogp | CC12CCC3c4cc(O)c(=O)ccc4CCC3C1CCC2O | CC12CCC3c4cc(F)ccc4CCC3C1CCC2O | {
"plogp": {
"source": -3.84,
"target": 0.7,
"change": 4.54
},
"qed": {
"source": 0.77,
"target": 0.76,
"change": -0.01
},
"drd2": {
"source": 0.16,
"target": 0.4,
"change": 0.24
},
"bbbp": {
"source": 0.71,
"target": 0.98,
"change": 0.27
},
"mutagenicit... | 4 | train | seen | CC12CCC3c4cc(F)ccc4CCC3C1CCC2O | bbbp+drd2+plogp |
mumoinstruct:train:8782be598d5f2bad | 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> OC12Cc3c([nH]c4ccccc34)C3Oc4c(-c5ccco5)ccc5c4C31CCN(CC1CC1)C2C5 </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": -18.04, "change": 9.95}, "qed": {"source": 0.29, "target": 0.44, "change": 0.15}, "drd2": {"source": 0.03, "target": 0.9, "change": 0.87}, "bbbp": {"sour... | bbbp+drd2+plogp | Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)N(CC2CC2)CCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 | OC12Cc3c([nH]c4ccccc34)C3Oc4c(-c5ccco5)ccc5c4C31CCN(CC1CC1)C2C5 | {
"plogp": {
"source": -27.99,
"target": -18.04,
"change": 9.95
},
"qed": {
"source": 0.29,
"target": 0.44,
"change": 0.15
},
"drd2": {
"source": 0.03,
"target": 0.9,
"change": 0.87
},
"bbbp": {
"source": 0.72,
"target": 0.95,
"change": 0.23
},
"mutageni... | 4 | train | seen | OC12Cc3c([nH]c4ccccc34)C3Oc4c(-c5ccco5)ccc5c4C31CCN(CC1CC1)C2C5 | bbbp+drd2+plogp |
mumoinstruct:train:c85a99bcff5c3db5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N=C(N)N=C(N)Nc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition c... | <SMILES> Cc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES> | {"source_smiles": "N=C(N)N=C(N)Nc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5", "properties": {"plogp": {"source": -20.49, "target": -18.82, "change": 1.67}, "qed": {"source": 0.21, "target": 0.58, "change": 0.37}, "drd2": {"source": 0.49, "target": 0.91, "change": 0.42}, "bbbp": {"source": 0.74, "target":... | bbbp+drd2+plogp | N=C(N)N=C(N)Nc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | Cc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -20.49,
"target": -18.82,
"change": 1.67
},
"qed": {
"source": 0.21,
"target": 0.58,
"change": 0.37
},
"drd2": {
"source": 0.49,
"target": 0.91,
"change": 0.42
},
"bbbp": {
"source": 0.74,
"target": 0.95,
"change": 0.21
},
"mutagen... | 2 | train | seen | Cc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | bbbp+drd2+plogp |
mumoinstruct:train:6b7443f373ffb2c7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cnc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partit... | <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5nccs5)CC4)cccc3[nH]2)cc1 </SMILES> | {"source_smiles": "CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cnc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1", "properties": {"plogp": {"source": 1.39, "target": 2.84, "change": 1.45}, "qed": {"source": 0.32, "target": 0.48, "change": 0.16}, "drd2": {"source": 0.17, "target": 0.78, "change": 0.61}, "bbbp": {"source": 0.51, "target"... | bbbp+drd2+plogp | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cnc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1 | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5nccs5)CC4)cccc3[nH]2)cc1 | {
"plogp": {
"source": 1.39,
"target": 2.84,
"change": 1.45
},
"qed": {
"source": 0.32,
"target": 0.48,
"change": 0.16
},
"drd2": {
"source": 0.17,
"target": 0.78,
"change": 0.61
},
"bbbp": {
"source": 0.51,
"target": 0.85,
"change": 0.34
},
"mutagenicit... | 2 | train | seen | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5nccs5)CC4)cccc3[nH]2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:e60d5aac53ed6b9e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2nc3cc(Cl)ccc3c(NCCCNCCCNCCn3cnc4c(N)nc(N)nc43)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (p... | <SMILES> COc1ccc2nc3cc(Cl)ccc3c(NCCCNCCCl)c2c1 </SMILES> | {"source_smiles": "COc1ccc2nc3cc(Cl)ccc3c(NCCCNCCCNCCn3cnc4c(N)nc(N)nc43)c2c1", "properties": {"plogp": {"source": 1.06, "target": 2.59, "change": 1.53}, "qed": {"source": 0.11, "target": 0.34, "change": 0.23}, "drd2": {"source": 0.04, "target": 0.38, "change": 0.34}, "bbbp": {"source": 0.56, "target": 0.93, "change": ... | bbbp+drd2+plogp | COc1ccc2nc3cc(Cl)ccc3c(NCCCNCCCNCCn3cnc4c(N)nc(N)nc43)c2c1 | COc1ccc2nc3cc(Cl)ccc3c(NCCCNCCCl)c2c1 | {
"plogp": {
"source": 1.06,
"target": 2.59,
"change": 1.53
},
"qed": {
"source": 0.11,
"target": 0.34,
"change": 0.23
},
"drd2": {
"source": 0.04,
"target": 0.38,
"change": 0.34
},
"bbbp": {
"source": 0.56,
"target": 0.93,
"change": 0.37
},
"mutagenicit... | 5 | train | seen | COc1ccc2nc3cc(Cl)ccc3c(NCCCNCCCl)c2c1 | bbbp+drd2+plogp |
mumoinstruct:train:389499acd5e56feb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)=CCc1cc(C(=O)Nc2cc3ccc(OCCCNCC(=O)O)c(C)c3oc2=O)ccc1O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (p... | <SMILES> CCCN(CCC)CCCOc1ccc2cc(NC(=O)c3ccc(O)c(CC=C(C)C)c3)c(=O)oc2c1C </SMILES> | {"source_smiles": "CC(C)=CCc1cc(C(=O)Nc2cc3ccc(OCCCNCC(=O)O)c(C)c3oc2=O)ccc1O", "properties": {"plogp": {"source": 1.57, "target": 3.22, "change": 1.65}, "qed": {"source": 0.18, "target": 0.15, "change": -0.03}, "drd2": {"source": 0.01, "target": 0.23, "change": 0.22}, "bbbp": {"source": 0.31, "target": 0.58, "change":... | bbbp+drd2+plogp | CC(C)=CCc1cc(C(=O)Nc2cc3ccc(OCCCNCC(=O)O)c(C)c3oc2=O)ccc1O | CCCN(CCC)CCCOc1ccc2cc(NC(=O)c3ccc(O)c(CC=C(C)C)c3)c(=O)oc2c1C | {
"plogp": {
"source": 1.57,
"target": 3.22,
"change": 1.65
},
"qed": {
"source": 0.18,
"target": 0.15,
"change": -0.03
},
"drd2": {
"source": 0.01,
"target": 0.23,
"change": 0.22
},
"bbbp": {
"source": 0.31,
"target": 0.58,
"change": 0.27
},
"mutagenici... | 5 | train | seen | CCCN(CCC)CCCOc1ccc2cc(NC(=O)c3ccc(O)c(CC=C(C)C)c3)c(=O)oc2c1C | bbbp+drd2+plogp |
mumoinstruct:train:339a4a4d90817df1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CC[S+]([O-])CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficien... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C(CC)CC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CC[S+]([O-])CC3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.32, "target": 1.48, "change": 1.8}, "qed": {"source": 0.47, "target": 0.51, "change": 0.04}, "drd2": {"source": 0.02, "target": 0.4, "change": 0.38}, "bbbp": {"source": 0.49, "target": 0.72, "change... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC[S+]([O-])CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(C(CC)CC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.32,
"target": 1.48,
"change": 1.8
},
"qed": {
"source": 0.47,
"target": 0.51,
"change": 0.04
},
"drd2": {
"source": 0.02,
"target": 0.4,
"change": 0.38
},
"bbbp": {
"source": 0.49,
"target": 0.72,
"change": 0.23
},
"mutagenicity... | 4 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C(CC)CC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:98c6b5a16584b7d9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(COc1ccc(OCCNCC(O)COc2ccccc2)cc1)N1CCOCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)... | <SMILES> OC(CNCCOc1ccccc1)COc1ccccc1 </SMILES> | {"source_smiles": "O=C(COc1ccc(OCCNCC(O)COc2ccccc2)cc1)N1CCOCC1", "properties": {"plogp": {"source": -0.03, "target": 1.01, "change": 1.04}, "qed": {"source": 0.49, "target": 0.69, "change": 0.2}, "drd2": {"source": 0.06, "target": 0.3, "change": 0.24}, "bbbp": {"source": 0.3, "target": 0.52, "change": 0.22}, "mutageni... | bbbp+drd2+plogp | O=C(COc1ccc(OCCNCC(O)COc2ccccc2)cc1)N1CCOCC1 | OC(CNCCOc1ccccc1)COc1ccccc1 | {
"plogp": {
"source": -0.03,
"target": 1.01,
"change": 1.04
},
"qed": {
"source": 0.49,
"target": 0.69,
"change": 0.2
},
"drd2": {
"source": 0.06,
"target": 0.3,
"change": 0.24
},
"bbbp": {
"source": 0.3,
"target": 0.52,
"change": 0.22
},
"mutagenicity"... | 1 | train | seen | OC(CNCCOc1ccccc1)COc1ccccc1 | bbbp+drd2+plogp |
mumoinstruct:train:4694c82791e1a2b5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1NC1CCC(NC(=O)C(N)C(C)(C)C)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition c... | <SMILES> CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1NC1CCC(CCN(C)C)CC1 </SMILES> | {"source_smiles": "CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1NC1CCC(NC(=O)C(N)C(C)(C)C)CC1", "properties": {"plogp": {"source": 2.58, "target": 3.78, "change": 1.2}, "qed": {"source": 0.26, "target": 0.34, "change": 0.08}, "drd2": {"source": 0.05, "target": 0.29, "change": 0.24}, "bbbp": {"source": 0.53, "target": 0.8,... | bbbp+drd2+plogp | CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1NC1CCC(NC(=O)C(N)C(C)(C)C)CC1 | CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1NC1CCC(CCN(C)C)CC1 | {
"plogp": {
"source": 2.58,
"target": 3.78,
"change": 1.2
},
"qed": {
"source": 0.26,
"target": 0.34,
"change": 0.08
},
"drd2": {
"source": 0.05,
"target": 0.29,
"change": 0.24
},
"bbbp": {
"source": 0.53,
"target": 0.8,
"change": 0.27
},
"mutagenicity"... | 5 | train | seen | CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1NC1CCC(CCN(C)C)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:c6d2552ea6ae3918 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(=O)C3)cc21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP... | <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(=O)C3)cc21", "properties": {"plogp": {"source": -0.37, "target": 1.67, "change": 2.04}, "qed": {"source": 0.87, "target": 0.7, "change": -0.17}, "drd2": {"source": 0.0, "target": 0.68, "change": 0.68}, "bbbp": {"source": 0.28, "target": 0.56, "change": 0.28}, "mutag... | bbbp+drd2+plogp | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(=O)C3)cc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | {
"plogp": {
"source": -0.37,
"target": 1.67,
"change": 2.04
},
"qed": {
"source": 0.87,
"target": 0.7,
"change": -0.17
},
"drd2": {
"source": 0,
"target": 0.68,
"change": 0.68
},
"bbbp": {
"source": 0.28,
"target": 0.56,
"change": 0.28
},
"mutagenicity"... | 0 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | bbbp+drd2+plogp |
mumoinstruct:train:5038a9550dd830d1 | 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(-c3ccccc3OC)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": 2.49, "change": 1.29}, "qed": {"source": 0.51, "target": 0.45, "change": -0.06}, "drd2": {"source": 0.36, "target": 0.87, "change": 0.51}, "bbbp": {"source": 0.55, "target": 0.84, "c... | 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(-c3ccccc3OC)cc2F)CC1 | {
"plogp": {
"source": 1.2,
"target": 2.49,
"change": 1.29
},
"qed": {
"source": 0.51,
"target": 0.45,
"change": -0.06
},
"drd2": {
"source": 0.36,
"target": 0.87,
"change": 0.51
},
"bbbp": {
"source": 0.55,
"target": 0.84,
"change": 0.29
},
"mutagenicit... | 2 | train | seen | CCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(-c3ccccc3OC)cc2F)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:9ca674493c4bf2ed | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCNC(=O)C3)c(OC)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (p... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)(F)F)CC3)c(OC)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCNC(=O)C3)c(OC)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.21, "target": 0.98, "change": 1.19}, "qed": {"source": 0.57, "target": 0.51, "change": -0.06}, "drd2": {"source": 0.0, "target": 0.49, "change": 0.49}, "bbbp": {"source": 0.3, "target": 0.64, "change": ... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CCNC(=O)C3)c(OC)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)(F)F)CC3)c(OC)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.21,
"target": 0.98,
"change": 1.19
},
"qed": {
"source": 0.57,
"target": 0.51,
"change": -0.06
},
"drd2": {
"source": 0,
"target": 0.49,
"change": 0.49
},
"bbbp": {
"source": 0.3,
"target": 0.64,
"change": 0.34
},
"mutagenicity"... | 4 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)(F)F)CC3)c(OC)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:21faeddd3d9f2a3a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1c2ccc(OCCC(O)CO)cc2COc2cc(Nc3ccc(F)cc3F)ccc21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized ... | <SMILES> CCN(CC)CCOc1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1OC2 </SMILES> | {"source_smiles": "O=C1c2ccc(OCCC(O)CO)cc2COc2cc(Nc3ccc(F)cc3F)ccc21", "properties": {"plogp": {"source": -2.16, "target": -0.48, "change": 1.68}, "qed": {"source": 0.51, "target": 0.49, "change": -0.02}, "drd2": {"source": 0.03, "target": 0.38, "change": 0.35}, "bbbp": {"source": 0.35, "target": 0.86, "change": 0.51},... | bbbp+drd2+plogp | O=C1c2ccc(OCCC(O)CO)cc2COc2cc(Nc3ccc(F)cc3F)ccc21 | CCN(CC)CCOc1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1OC2 | {
"plogp": {
"source": -2.16,
"target": -0.48,
"change": 1.68
},
"qed": {
"source": 0.51,
"target": 0.49,
"change": -0.02
},
"drd2": {
"source": 0.03,
"target": 0.38,
"change": 0.35
},
"bbbp": {
"source": 0.35,
"target": 0.86,
"change": 0.51
},
"mutageni... | 4 | train | seen | CCN(CC)CCOc1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1OC2 | bbbp+drd2+plogp |
mumoinstruct:train:82f8f9455ce625b2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCC(O)C3)c(C)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(CC4CC4)CC3)c(C)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCC(O)C3)c(C)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": 0.02, "target": 1.19, "change": 1.17}, "qed": {"source": 0.62, "target": 0.56, "change": -0.06}, "drd2": {"source": 0.01, "target": 0.41, "change": 0.4}, "bbbp": {"source": 0.34, "target": 0.81, "change": 0.4... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CCC(O)C3)c(C)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(C)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": 0.02,
"target": 1.19,
"change": 1.17
},
"qed": {
"source": 0.62,
"target": 0.56,
"change": -0.06
},
"drd2": {
"source": 0.01,
"target": 0.41,
"change": 0.4
},
"bbbp": {
"source": 0.34,
"target": 0.81,
"change": 0.47
},
"mutagenicit... | 4 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(C)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:1a4a10b18eec60ce | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(c4ncccn4)CC3)c(F)cc2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penaliz... | <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccccc4)CC3)c(F)cc2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cn(C2CC2)c2cc(N3CCN(c4ncccn4)CC3)c(F)cc2c1=O", "properties": {"plogp": {"source": 0.71, "target": 1.82, "change": 1.11}, "qed": {"source": 0.71, "target": 0.68, "change": -0.03}, "drd2": {"source": 0.03, "target": 0.96, "change": 0.93}, "bbbp": {"source": 0.33, "target": 0.64, "change": 0.31}... | bbbp+drd2+plogp | O=C(O)c1cn(C2CC2)c2cc(N3CCN(c4ncccn4)CC3)c(F)cc2c1=O | O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccccc4)CC3)c(F)cc2c1=O | {
"plogp": {
"source": 0.71,
"target": 1.82,
"change": 1.11
},
"qed": {
"source": 0.71,
"target": 0.68,
"change": -0.03
},
"drd2": {
"source": 0.03,
"target": 0.96,
"change": 0.93
},
"bbbp": {
"source": 0.33,
"target": 0.64,
"change": 0.31
},
"mutagenici... | 2 | train | seen | O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccccc4)CC3)c(F)cc2c1=O | bbbp+drd2+plogp |
mumoinstruct:train:d663f246bdd1aeda | 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> O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccncc1 </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": -20.1, "change": 1.91}, "qed": {"source": 0.25, "target": 0.66, "change": 0.41}, "drd2": {"source": 0.02, "target": 0.83, "change": 0.81}, "bbbp": {"source": 0.5, "target": 0... | bbbp+drd2+plogp | COC(=O)CC(SCC(N)C(=O)O)C(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccncc1 | {
"plogp": {
"source": -22.01,
"target": -20.1,
"change": 1.91
},
"qed": {
"source": 0.25,
"target": 0.66,
"change": 0.41
},
"drd2": {
"source": 0.02,
"target": 0.83,
"change": 0.81
},
"bbbp": {
"source": 0.5,
"target": 0.79,
"change": 0.29
},
"mutagenic... | 5 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccncc1 | bbbp+drd2+plogp |
mumoinstruct:train:3de2de591f843dc1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)c4cc(O)no4)CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4cc(-c5ccc(C)cc5)no4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)c4cc(O)no4)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -1.06, "target": 0.96, "change": 2.02}, "qed": {"source": 0.69, "target": 0.52, "change": -0.17}, "drd2": {"source": 0.0, "target": 0.25, "change": 0.25}, "bbbp": {"source": 0.25, "target": 0.54, "change"... | bbbp+drd2+plogp | CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)c4cc(O)no4)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4cc(-c5ccc(C)cc5)no4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.06,
"target": 0.96,
"change": 2.02
},
"qed": {
"source": 0.69,
"target": 0.52,
"change": -0.17
},
"drd2": {
"source": 0,
"target": 0.25,
"change": 0.25
},
"bbbp": {
"source": 0.25,
"target": 0.54,
"change": 0.29
},
"mutagenicity... | 1 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4cc(-c5ccc(C)cc5)no4)CC3)c(F)c2)C(=O)O1 | bbbp+drd2+plogp |
mumoinstruct:train:9a5f04621c311bd7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)... | <SMILES> CC(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 </SMILES> | {"source_smiles": "NC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1", "properties": {"plogp": {"source": -0.22, "target": 1.08, "change": 1.3}, "qed": {"source": 0.89, "target": 0.89, "change": 0.0}, "drd2": {"source": 0.02, "target": 0.32, "change": 0.3}, "bbbp": {"source": 0.39, "target": 0.63, "change": 0.24}, "mutageni... | bbbp+drd2+plogp | NC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 | CC(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | {
"plogp": {
"source": -0.22,
"target": 1.08,
"change": 1.3
},
"qed": {
"source": 0.89,
"target": 0.89,
"change": 0
},
"drd2": {
"source": 0.02,
"target": 0.32,
"change": 0.3
},
"bbbp": {
"source": 0.39,
"target": 0.63,
"change": 0.24
},
"mutagenicity": ... | 0 | train | seen | CC(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:06f833e27098fec8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNS(=O)(=O)c1ccc2c(C(=O)NCC(O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition... | <SMILES> O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2ccc(F)cc12 </SMILES> | {"source_smiles": "CNS(=O)(=O)c1ccc2c(C(=O)NCC(O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1", "properties": {"plogp": {"source": -0.06, "target": 1.01, "change": 1.07}, "qed": {"source": 0.3, "target": 0.45, "change": 0.15}, "drd2": {"source": 0.37, "target": 0.91, "change": 0.54}, "bbbp": {"source": 0.21, "target": 0... | bbbp+drd2+plogp | CNS(=O)(=O)c1ccc2c(C(=O)NCC(O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1 | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2ccc(F)cc12 | {
"plogp": {
"source": -0.06,
"target": 1.01,
"change": 1.07
},
"qed": {
"source": 0.3,
"target": 0.45,
"change": 0.15
},
"drd2": {
"source": 0.37,
"target": 0.91,
"change": 0.54
},
"bbbp": {
"source": 0.21,
"target": 0.61,
"change": 0.4
},
"mutagenicity... | 0 | train | seen | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2ccc(F)cc12 | bbbp+drd2+plogp |
mumoinstruct:train:f951f2acb7a7465d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1cnc(N2CCOCC2)cn1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (... | <SMILES> CC(C)CCC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1cnc(N2CCOCC2)cn1", "properties": {"plogp": {"source": 0.14, "target": 1.5, "change": 1.36}, "qed": {"source": 0.59, "target": 0.69, "change": 0.1}, "drd2": {"source": 0.3, "target": 0.69, "change": 0.39}, "bbbp": {"source": 0.68, "target": 0.97, "change": 0.... | bbbp+drd2+plogp | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1cnc(N2CCOCC2)cn1 | CC(C)CCC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | {
"plogp": {
"source": 0.14,
"target": 1.5,
"change": 1.36
},
"qed": {
"source": 0.59,
"target": 0.69,
"change": 0.1
},
"drd2": {
"source": 0.3,
"target": 0.69,
"change": 0.39
},
"bbbp": {
"source": 0.68,
"target": 0.97,
"change": 0.29
},
"mutagenicity":... | 0 | train | seen | CC(C)CCC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:8af846147d875075 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)c(=O)[nH]c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coe... | <SMILES> Cc1nn(C)c(C)c1CN1CCN(c2cccc3[nH]c(-c4ccc(C(C)(C)C)cc4)nc23)CC1 </SMILES> | {"source_smiles": "CCn1cc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)c(=O)[nH]c1=O", "properties": {"plogp": {"source": 1.52, "target": 2.72, "change": 1.2}, "qed": {"source": 0.45, "target": 0.46, "change": 0.01}, "drd2": {"source": 0.23, "target": 0.64, "change": 0.41}, "bbbp": {"source": 0.65, "target": 0.9, "... | bbbp+drd2+plogp | CCn1cc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)c(=O)[nH]c1=O | Cc1nn(C)c(C)c1CN1CCN(c2cccc3[nH]c(-c4ccc(C(C)(C)C)cc4)nc23)CC1 | {
"plogp": {
"source": 1.52,
"target": 2.72,
"change": 1.2
},
"qed": {
"source": 0.45,
"target": 0.46,
"change": 0.01
},
"drd2": {
"source": 0.23,
"target": 0.64,
"change": 0.41
},
"bbbp": {
"source": 0.65,
"target": 0.9,
"change": 0.25
},
"mutagenicity"... | 5 | train | seen | Cc1nn(C)c(C)c1CN1CCN(c2cccc3[nH]c(-c4ccc(C(C)(C)C)cc4)nc23)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:aff873aaf75dc934 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNC1(C#N)CCCC(N(C)C2CC[NH+](C)CC2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your re... | <SMILES> CN(C1CC[NH+](C)CC1)C1CCCC(C#N)(Nc2cc(F)cc(F)c2)C1 </SMILES> | {"source_smiles": "CNC1(C#N)CCCC(N(C)C2CC[NH+](C)CC2)C1", "properties": {"plogp": {"source": -3.96, "target": -1.87, "change": 2.09}, "qed": {"source": 0.76, "target": 0.86, "change": 0.1}, "drd2": {"source": 0.01, "target": 0.22, "change": 0.21}, "bbbp": {"source": 0.73, "target": 0.93, "change": 0.2}, "mutagenicity":... | bbbp+drd2+plogp | CNC1(C#N)CCCC(N(C)C2CC[NH+](C)CC2)C1 | CN(C1CC[NH+](C)CC1)C1CCCC(C#N)(Nc2cc(F)cc(F)c2)C1 | {
"plogp": {
"source": -3.96,
"target": -1.87,
"change": 2.09
},
"qed": {
"source": 0.76,
"target": 0.86,
"change": 0.1
},
"drd2": {
"source": 0.01,
"target": 0.22,
"change": 0.21
},
"bbbp": {
"source": 0.73,
"target": 0.93,
"change": 0.2
},
"mutagenicit... | 0 | train | seen | CN(C1CC[NH+](C)CC1)C1CCCC(C#N)(Nc2cc(F)cc(F)c2)C1 | bbbp+drd2+plogp |
mumoinstruct:train:33bd227490b15615 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CC(C)NC(C)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penali... | <SMILES> COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1C1CCN(C(C)C)CC1 </SMILES> | {"source_smiles": "COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CC(C)NC(C)C1", "properties": {"plogp": {"source": 0.03, "target": 2.03, "change": 2.0}, "qed": {"source": 0.56, "target": 0.57, "change": 0.01}, "drd2": {"source": 0.02, "target": 0.44, "change": 0.42}, "bbbp": {"source": 0.59, "target": 0.86, "change": 0.27},... | bbbp+drd2+plogp | COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CC(C)NC(C)C1 | COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1C1CCN(C(C)C)CC1 | {
"plogp": {
"source": 0.03,
"target": 2.03,
"change": 2
},
"qed": {
"source": 0.56,
"target": 0.57,
"change": 0.01
},
"drd2": {
"source": 0.02,
"target": 0.44,
"change": 0.42
},
"bbbp": {
"source": 0.59,
"target": 0.86,
"change": 0.27
},
"mutagenicity":... | 1 | train | seen | COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1C1CCN(C(C)C)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:7efcc61cf6a6d176 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CO)Nc1cc(CO)cc(Nc2ccnc3cc(Cl)ccc23)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Yo... | <SMILES> CC1CCN(CCC(=O)Nc2cc(CO)cc(Nc3ccnc4cc(Cl)ccc34)c2)CC1 </SMILES> | {"source_smiles": "O=C(CO)Nc1cc(CO)cc(Nc2ccnc3cc(Cl)ccc23)c1", "properties": {"plogp": {"source": 1.49, "target": 2.86, "change": 1.37}, "qed": {"source": 0.56, "target": 0.46, "change": -0.1}, "drd2": {"source": 0.0, "target": 0.54, "change": 0.54}, "bbbp": {"source": 0.55, "target": 0.85, "change": 0.3}, "mutagenicit... | bbbp+drd2+plogp | O=C(CO)Nc1cc(CO)cc(Nc2ccnc3cc(Cl)ccc23)c1 | CC1CCN(CCC(=O)Nc2cc(CO)cc(Nc3ccnc4cc(Cl)ccc34)c2)CC1 | {
"plogp": {
"source": 1.49,
"target": 2.86,
"change": 1.37
},
"qed": {
"source": 0.56,
"target": 0.46,
"change": -0.1
},
"drd2": {
"source": 0,
"target": 0.54,
"change": 0.54
},
"bbbp": {
"source": 0.55,
"target": 0.85,
"change": 0.3
},
"mutagenicity": ... | 4 | train | seen | CC1CCN(CCC(=O)Nc2cc(CO)cc(Nc3ccnc4cc(Cl)ccc34)c2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:c24134ddf3b9218b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(CC(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffi... | <SMILES> Cc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(Cc3ccccc3)CC2)n1 </SMILES> | {"source_smiles": "Cc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(CC(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)n1", "properties": {"plogp": {"source": 0.93, "target": 2.55, "change": 1.62}, "qed": {"source": 0.39, "target": 0.62, "change": 0.23}, "drd2": {"source": 0.01, "target": 0.22, "change": 0.21}, "bbbp": {"source": 0.64, "target": 0.91, "c... | bbbp+drd2+plogp | Cc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(CC(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)n1 | Cc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(Cc3ccccc3)CC2)n1 | {
"plogp": {
"source": 0.93,
"target": 2.55,
"change": 1.62
},
"qed": {
"source": 0.39,
"target": 0.62,
"change": 0.23
},
"drd2": {
"source": 0.01,
"target": 0.22,
"change": 0.21
},
"bbbp": {
"source": 0.64,
"target": 0.91,
"change": 0.27
},
"mutagenicit... | 0 | train | seen | Cc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(Cc3ccccc3)CC2)n1 | bbbp+drd2+plogp |
mumoinstruct:train:d1432e4fceff0c0b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2nccc(C(O)CN3CCC(NC(=O)C=Cc4cc(F)cc(NC(C)=O)c4)CC3)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficien... | <SMILES> COc1ccc2nccc(C(O)CN3CCC(NC(=O)C=Cc4ccc(Cl)c(C(F)(F)F)c4)CC3)c2c1 </SMILES> | {"source_smiles": "COc1ccc2nccc(C(O)CN3CCC(NC(=O)C=Cc4cc(F)cc(NC(C)=O)c4)CC3)c2c1", "properties": {"plogp": {"source": 0.97, "target": 2.06, "change": 1.09}, "qed": {"source": 0.4, "target": 0.41, "change": 0.01}, "drd2": {"source": 0.16, "target": 0.48, "change": 0.32}, "bbbp": {"source": 0.48, "target": 0.79, "change... | bbbp+drd2+plogp | COc1ccc2nccc(C(O)CN3CCC(NC(=O)C=Cc4cc(F)cc(NC(C)=O)c4)CC3)c2c1 | COc1ccc2nccc(C(O)CN3CCC(NC(=O)C=Cc4ccc(Cl)c(C(F)(F)F)c4)CC3)c2c1 | {
"plogp": {
"source": 0.97,
"target": 2.06,
"change": 1.09
},
"qed": {
"source": 0.4,
"target": 0.41,
"change": 0.01
},
"drd2": {
"source": 0.16,
"target": 0.48,
"change": 0.32
},
"bbbp": {
"source": 0.48,
"target": 0.79,
"change": 0.31
},
"mutagenicity... | 1 | train | seen | COc1ccc2nccc(C(O)CN3CCC(NC(=O)C=Cc4ccc(Cl)c(C(F)(F)F)c4)CC3)c2c1 | bbbp+drd2+plogp |
mumoinstruct:train:f609fc22a2ada4ef | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cc(CC([NH2+]C)C2CN3CCCC3CO2)cn1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your res... | <SMILES> C[NH2+]C(Cc1ccc(F)cc1)C1CN2CCCC2CO1 </SMILES> | {"source_smiles": "CCn1cc(CC([NH2+]C)C2CN3CCCC3CO2)cn1", "properties": {"plogp": {"source": -3.4, "target": -2.26, "change": 1.14}, "qed": {"source": 0.82, "target": 0.88, "change": 0.06}, "drd2": {"source": 0.34, "target": 0.55, "change": 0.21}, "bbbp": {"source": 0.7, "target": 0.94, "change": 0.24}, "mutagenicity": ... | bbbp+drd2+plogp | CCn1cc(CC([NH2+]C)C2CN3CCCC3CO2)cn1 | C[NH2+]C(Cc1ccc(F)cc1)C1CN2CCCC2CO1 | {
"plogp": {
"source": -3.4,
"target": -2.26,
"change": 1.14
},
"qed": {
"source": 0.82,
"target": 0.88,
"change": 0.06
},
"drd2": {
"source": 0.34,
"target": 0.55,
"change": 0.21
},
"bbbp": {
"source": 0.7,
"target": 0.94,
"change": 0.24
},
"mutagenicit... | 1 | train | seen | C[NH2+]C(Cc1ccc(F)cc1)C1CN2CCCC2CO1 | bbbp+drd2+plogp |
mumoinstruct:train:b1f247e441c0df2f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNC(=O)Cc1ccc(Oc2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)ncc2C(F)(F)F)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeff... | <SMILES> COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2ccccc2Cl)n1 </SMILES> | {"source_smiles": "CNC(=O)Cc1ccc(Oc2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)ncc2C(F)(F)F)cc1", "properties": {"plogp": {"source": 1.74, "target": 2.85, "change": 1.11}, "qed": {"source": 0.35, "target": 0.41, "change": 0.06}, "drd2": {"source": 0.1, "target": 0.41, "change": 0.31}, "bbbp": {"source": 0.53, "target": 0.78, "c... | bbbp+drd2+plogp | CNC(=O)Cc1ccc(Oc2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)ncc2C(F)(F)F)cc1 | COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2ccccc2Cl)n1 | {
"plogp": {
"source": 1.74,
"target": 2.85,
"change": 1.11
},
"qed": {
"source": 0.35,
"target": 0.41,
"change": 0.06
},
"drd2": {
"source": 0.1,
"target": 0.41,
"change": 0.31
},
"bbbp": {
"source": 0.53,
"target": 0.78,
"change": 0.25
},
"mutagenicity... | 0 | train | seen | COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2ccccc2Cl)n1 | bbbp+drd2+plogp |
mumoinstruct:train:1a0376377265fad6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(c2c(F)c(S)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalize... | <SMILES> CN1CCN(c2c(F)c(OCc3ccccc3)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1 </SMILES> | {"source_smiles": "CN1CCN(c2c(F)c(S)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1", "properties": {"plogp": {"source": 0.24, "target": 1.4, "change": 1.16}, "qed": {"source": 0.78, "target": 0.59, "change": -0.19}, "drd2": {"source": 0.22, "target": 0.76, "change": 0.54}, "bbbp": {"source": 0.27, "target": 0.59, "change": 0.32}, ... | bbbp+drd2+plogp | CN1CCN(c2c(F)c(S)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1 | CN1CCN(c2c(F)c(OCc3ccccc3)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1 | {
"plogp": {
"source": 0.24,
"target": 1.4,
"change": 1.16
},
"qed": {
"source": 0.78,
"target": 0.59,
"change": -0.19
},
"drd2": {
"source": 0.22,
"target": 0.76,
"change": 0.54
},
"bbbp": {
"source": 0.27,
"target": 0.59,
"change": 0.32
},
"mutagenicit... | 4 | train | seen | CN1CCN(c2c(F)c(OCc3ccccc3)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:c48eeaf0ac76c6a7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOc1cc(CN2CCC(Nc3nc4cc(NS(=O)(=O)c5cn(C)cn5)ccc4o3)CC2)ccc1OC </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficien... | <SMILES> CCOc1cc(CN2CCC(Nc3nc4cc(OC(F)(F)F)ccc4o3)CC2)ccc1OC </SMILES> | {"source_smiles": "CCOc1cc(CN2CCC(Nc3nc4cc(NS(=O)(=O)c5cn(C)cn5)ccc4o3)CC2)ccc1OC", "properties": {"plogp": {"source": 1.47, "target": 2.76, "change": 1.29}, "qed": {"source": 0.31, "target": 0.49, "change": 0.18}, "drd2": {"source": 0.03, "target": 0.5, "change": 0.47}, "bbbp": {"source": 0.74, "target": 0.96, "change... | bbbp+drd2+plogp | CCOc1cc(CN2CCC(Nc3nc4cc(NS(=O)(=O)c5cn(C)cn5)ccc4o3)CC2)ccc1OC | CCOc1cc(CN2CCC(Nc3nc4cc(OC(F)(F)F)ccc4o3)CC2)ccc1OC | {
"plogp": {
"source": 1.47,
"target": 2.76,
"change": 1.29
},
"qed": {
"source": 0.31,
"target": 0.49,
"change": 0.18
},
"drd2": {
"source": 0.03,
"target": 0.5,
"change": 0.47
},
"bbbp": {
"source": 0.74,
"target": 0.96,
"change": 0.22
},
"mutagenicity... | 5 | train | seen | CCOc1cc(CN2CCC(Nc3nc4cc(OC(F)(F)F)ccc4o3)CC2)ccc1OC | bbbp+drd2+plogp |
mumoinstruct:train:6fa39d049bc7ca5a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CCN1CCN(CCO)CC1)Nc1ccc(OCc2ccccc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Yo... | <SMILES> O=C(CCN1CCN(Cc2ccccc2)CC1)Nc1ccc(OCc2ccccc2)cc1 </SMILES> | {"source_smiles": "O=C(CCN1CCN(CCO)CC1)Nc1ccc(OCc2ccccc2)cc1", "properties": {"plogp": {"source": 1.44, "target": 3.02, "change": 1.58}, "qed": {"source": 0.7, "target": 0.55, "change": -0.15}, "drd2": {"source": 0.0, "target": 0.33, "change": 0.33}, "bbbp": {"source": 0.61, "target": 0.86, "change": 0.25}, "mutagenici... | bbbp+drd2+plogp | O=C(CCN1CCN(CCO)CC1)Nc1ccc(OCc2ccccc2)cc1 | O=C(CCN1CCN(Cc2ccccc2)CC1)Nc1ccc(OCc2ccccc2)cc1 | {
"plogp": {
"source": 1.44,
"target": 3.02,
"change": 1.58
},
"qed": {
"source": 0.7,
"target": 0.55,
"change": -0.15
},
"drd2": {
"source": 0,
"target": 0.33,
"change": 0.33
},
"bbbp": {
"source": 0.61,
"target": 0.86,
"change": 0.25
},
"mutagenicity":... | 0 | train | seen | O=C(CCN1CCN(Cc2ccccc2)CC1)Nc1ccc(OCc2ccccc2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:243bae2839a5ab52 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(CC(=O)NCCO)c4ccccc43)CC2)C(C)C)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffic... | <SMILES> COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4cocn4)c4ccccc43)CC2)C(C)C)c1 </SMILES> | {"source_smiles": "COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(CC(=O)NCCO)c4ccccc43)CC2)C(C)C)c1", "properties": {"plogp": {"source": 0.63, "target": 1.7, "change": 1.07}, "qed": {"source": 0.37, "target": 0.28, "change": -0.09}, "drd2": {"source": 0.06, "target": 0.41, "change": 0.35}, "bbbp": {"source": 0.39, "target": 0.79, "ch... | bbbp+drd2+plogp | COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(CC(=O)NCCO)c4ccccc43)CC2)C(C)C)c1 | COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4cocn4)c4ccccc43)CC2)C(C)C)c1 | {
"plogp": {
"source": 0.63,
"target": 1.7,
"change": 1.07
},
"qed": {
"source": 0.37,
"target": 0.28,
"change": -0.09
},
"drd2": {
"source": 0.06,
"target": 0.41,
"change": 0.35
},
"bbbp": {
"source": 0.39,
"target": 0.79,
"change": 0.4
},
"mutagenicity... | 4 | train | seen | COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4cocn4)c4ccccc43)CC2)C(C)C)c1 | bbbp+drd2+plogp |
mumoinstruct:train:4cf6a63b89a4479b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNC(=N)c1cc(C)c2nc(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)[nH]c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficien... | <SMILES> COCCN1CCC(c2cc(C)c3nc(-c4c(NCC(O)c5cccc(Cl)c5)cc[nH]c4=O)[nH]c3c2)CC1 </SMILES> | {"source_smiles": "CNC(=N)c1cc(C)c2nc(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)[nH]c2c1", "properties": {"plogp": {"source": 0.33, "target": 1.41, "change": 1.08}, "qed": {"source": 0.2, "target": 0.24, "change": 0.04}, "drd2": {"source": 0.04, "target": 0.84, "change": 0.8}, "bbbp": {"source": 0.31, "target": 0.57, "change"... | bbbp+drd2+plogp | CNC(=N)c1cc(C)c2nc(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)[nH]c2c1 | COCCN1CCC(c2cc(C)c3nc(-c4c(NCC(O)c5cccc(Cl)c5)cc[nH]c4=O)[nH]c3c2)CC1 | {
"plogp": {
"source": 0.33,
"target": 1.41,
"change": 1.08
},
"qed": {
"source": 0.2,
"target": 0.24,
"change": 0.04
},
"drd2": {
"source": 0.04,
"target": 0.84,
"change": 0.8
},
"bbbp": {
"source": 0.31,
"target": 0.57,
"change": 0.26
},
"mutagenicity"... | 5 | train | seen | COCCN1CCC(c2cc(C)c3nc(-c4c(NCC(O)c5cccc(Cl)c5)cc[nH]c4=O)[nH]c3c2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:d0431bb3be012d68 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C=CCN1CCN(C(c2ccccc2)c2ccc(C(=O)O)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Yo... | <SMILES> C=CCN1CCN(C(c2ccccc2)c2ccc(-c3cccs3)cc2)CC1 </SMILES> | {"source_smiles": "C=CCN1CCN(C(c2ccccc2)c2ccc(C(=O)O)cc2)CC1", "properties": {"plogp": {"source": 1.48, "target": 2.72, "change": 1.24}, "qed": {"source": 0.82, "target": 0.54, "change": -0.28}, "drd2": {"source": 0.03, "target": 0.47, "change": 0.44}, "bbbp": {"source": 0.6, "target": 0.97, "change": 0.37}, "mutagenic... | bbbp+drd2+plogp | C=CCN1CCN(C(c2ccccc2)c2ccc(C(=O)O)cc2)CC1 | C=CCN1CCN(C(c2ccccc2)c2ccc(-c3cccs3)cc2)CC1 | {
"plogp": {
"source": 1.48,
"target": 2.72,
"change": 1.24
},
"qed": {
"source": 0.82,
"target": 0.54,
"change": -0.28
},
"drd2": {
"source": 0.03,
"target": 0.47,
"change": 0.44
},
"bbbp": {
"source": 0.6,
"target": 0.97,
"change": 0.37
},
"mutagenicit... | 1 | train | seen | C=CCN1CCN(C(c2ccccc2)c2ccc(-c3cccs3)cc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:d1607077f772de2a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-wate... | <SMILES> N=C(N)Nc1cccc2[nH]c3c(c12)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": -19.89, "change": 8.92}, "qed": {"source": 0.26, "target": 0.26, "change": 0.0}, "drd2": {"source": 0.04, "target": 0.85, "change": 0.81}, "bbbp": {"source": 0.5... | bbbp+drd2+plogp | Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 | N=C(N)Nc1cccc2[nH]c3c(c12)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -28.81,
"target": -19.89,
"change": 8.92
},
"qed": {
"source": 0.26,
"target": 0.26,
"change": 0
},
"drd2": {
"source": 0.04,
"target": 0.85,
"change": 0.81
},
"bbbp": {
"source": 0.57,
"target": 0.8,
"change": 0.23
},
"mutagenicit... | 0 | train | seen | N=C(N)Nc1cccc2[nH]c3c(c12)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | bbbp+drd2+plogp |
mumoinstruct:train:7ea93d353a5a9332 | 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(CN2CCNC2=N)c1Cl </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient... | <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(CN2CCNC2=N)c1Cl", "properties": {"plogp": {"source": 1.82, "target": 2.89, "change": 1.07}, "qed": {"source": 0.33, "target": 0.29, "change": -0.04}, "drd2": {"source": 0.02, "target": 0.27, "change": 0.25}, "bbbp": {"source": 0.25, "target": 0.7, "change... | bbbp+drd2+plogp | COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN2CCNC2=N)c1Cl | COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN(C)CCCN(C)C)c1Cl | {
"plogp": {
"source": 1.82,
"target": 2.89,
"change": 1.07
},
"qed": {
"source": 0.33,
"target": 0.29,
"change": -0.04
},
"drd2": {
"source": 0.02,
"target": 0.27,
"change": 0.25
},
"bbbp": {
"source": 0.25,
"target": 0.7,
"change": 0.45
},
"mutagenicit... | 4 | train | seen | COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN(C)CCCN(C)C)c1Cl | bbbp+drd2+plogp |
mumoinstruct:train:c2832432a2b6eabd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CN(c2ccc3c(=O)c(C(=O)O)cn(-c4c(F)cccc4F)c3c2)CC(C)N1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pena... | <SMILES> CC(C)CN1CCN(c2ccc3c(=O)c(C(=O)O)cn(-c4c(F)cccc4F)c3c2)CC1 </SMILES> | {"source_smiles": "CC1CN(c2ccc3c(=O)c(C(=O)O)cn(-c4c(F)cccc4F)c3c2)CC(C)N1", "properties": {"plogp": {"source": 0.21, "target": 1.7, "change": 1.49}, "qed": {"source": 0.69, "target": 0.65, "change": -0.04}, "drd2": {"source": 0.04, "target": 0.61, "change": 0.57}, "bbbp": {"source": 0.35, "target": 0.61, "change": 0.2... | bbbp+drd2+plogp | CC1CN(c2ccc3c(=O)c(C(=O)O)cn(-c4c(F)cccc4F)c3c2)CC(C)N1 | CC(C)CN1CCN(c2ccc3c(=O)c(C(=O)O)cn(-c4c(F)cccc4F)c3c2)CC1 | {
"plogp": {
"source": 0.21,
"target": 1.7,
"change": 1.49
},
"qed": {
"source": 0.69,
"target": 0.65,
"change": -0.04
},
"drd2": {
"source": 0.04,
"target": 0.61,
"change": 0.57
},
"bbbp": {
"source": 0.35,
"target": 0.61,
"change": 0.26
},
"mutagenicit... | 4 | train | seen | CC(C)CN1CCN(c2ccc3c(=O)c(C(=O)O)cn(-c4c(F)cccc4F)c3c2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:5d54e1a626ee5358 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=CN1CCCN(c2nc3cc(O)c4c(c3s2)C(=O)c2cccc(O)c2C4=O)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penali... | <SMILES> CC1CCN(CCN2CCN(c3nc4cc(O)c5c(c4s3)C(=O)c3cccc(O)c3C5=O)CC2)CC1 </SMILES> | {"source_smiles": "O=CN1CCCN(c2nc3cc(O)c4c(c3s2)C(=O)c2cccc(O)c2C4=O)CC1", "properties": {"plogp": {"source": -3.44, "target": 1.03, "change": 4.47}, "qed": {"source": 0.48, "target": 0.44, "change": -0.04}, "drd2": {"source": 0.0, "target": 0.55, "change": 0.55}, "bbbp": {"source": 0.33, "target": 0.67, "change": 0.34... | bbbp+drd2+plogp | O=CN1CCCN(c2nc3cc(O)c4c(c3s2)C(=O)c2cccc(O)c2C4=O)CC1 | CC1CCN(CCN2CCN(c3nc4cc(O)c5c(c4s3)C(=O)c3cccc(O)c3C5=O)CC2)CC1 | {
"plogp": {
"source": -3.44,
"target": 1.03,
"change": 4.47
},
"qed": {
"source": 0.48,
"target": 0.44,
"change": -0.04
},
"drd2": {
"source": 0,
"target": 0.55,
"change": 0.55
},
"bbbp": {
"source": 0.33,
"target": 0.67,
"change": 0.34
},
"mutagenicity... | 1 | train | seen | CC1CCN(CCN2CCN(c3nc4cc(O)c5c(c4s3)C(=O)c3cccc(O)c3C5=O)CC2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:8af846147d875075 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)c(=O)[nH]c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coe... | <SMILES> CCc1cc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)nn1C </SMILES> | {"source_smiles": "CCn1cc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)c(=O)[nH]c1=O", "properties": {"plogp": {"source": 1.52, "target": 2.55, "change": 1.03}, "qed": {"source": 0.45, "target": 0.45, "change": 0.0}, "drd2": {"source": 0.23, "target": 0.74, "change": 0.51}, "bbbp": {"source": 0.65, "target": 0.86, ... | bbbp+drd2+plogp | CCn1cc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)c(=O)[nH]c1=O | CCc1cc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)nn1C | {
"plogp": {
"source": 1.52,
"target": 2.55,
"change": 1.03
},
"qed": {
"source": 0.45,
"target": 0.45,
"change": 0
},
"drd2": {
"source": 0.23,
"target": 0.74,
"change": 0.51
},
"bbbp": {
"source": 0.65,
"target": 0.86,
"change": 0.21
},
"mutagenicity":... | 5 | train | seen | CCc1cc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)nn1C | bbbp+drd2+plogp |
mumoinstruct:train:a7a11cbcf6dba787 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cc(CN2CCC(n3ccnc3)CC2)c2ccccn2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Y... | <SMILES> O=C(O)c1cc(CN2CCC(c3ccc(F)cc3)CC2)c2ccccn2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cc(CN2CCC(n3ccnc3)CC2)c2ccccn2c1=O", "properties": {"plogp": {"source": 0.39, "target": 1.81, "change": 1.42}, "qed": {"source": 0.78, "target": 0.75, "change": -0.03}, "drd2": {"source": 0.12, "target": 0.51, "change": 0.39}, "bbbp": {"source": 0.56, "target": 0.86, "change": 0.3}, "mutageni... | bbbp+drd2+plogp | O=C(O)c1cc(CN2CCC(n3ccnc3)CC2)c2ccccn2c1=O | O=C(O)c1cc(CN2CCC(c3ccc(F)cc3)CC2)c2ccccn2c1=O | {
"plogp": {
"source": 0.39,
"target": 1.81,
"change": 1.42
},
"qed": {
"source": 0.78,
"target": 0.75,
"change": -0.03
},
"drd2": {
"source": 0.12,
"target": 0.51,
"change": 0.39
},
"bbbp": {
"source": 0.56,
"target": 0.86,
"change": 0.3
},
"mutagenicit... | 4 | train | seen | O=C(O)c1cc(CN2CCC(c3ccc(F)cc3)CC2)c2ccccn2c1=O | bbbp+drd2+plogp |
mumoinstruct:train:6e9d7ff16a6971a9 | 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> CCCN=C(N)Cc1ccc2[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": -19.21, "change": 9.26}, "qed": {"source": 0.3, "target": 0.3, "change": 0.0}, "drd2": {"source": 0.04, "target": 0.44, "change": 0.4}, "bbbp": {"source": 0.64,... | bbbp+drd2+plogp | CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | CCCN=C(N)Cc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -28.47,
"target": -19.21,
"change": 9.26
},
"qed": {
"source": 0.3,
"target": 0.3,
"change": 0
},
"drd2": {
"source": 0.04,
"target": 0.44,
"change": 0.4
},
"bbbp": {
"source": 0.64,
"target": 0.9,
"change": 0.26
},
"mutagenicity":... | 2 | train | seen | CCCN=C(N)Cc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | bbbp+drd2+plogp |
mumoinstruct:train:1af41568866c1ddc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNCc1cc(C#CCCN2CCNC(=O)C2)ccc1Oc1ccc(SC)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
... | <SMILES> CNCc1cc(C#CCCN2CCC(F)CC2)ccc1Oc1ccc(SC)cc1 </SMILES> | {"source_smiles": "CNCc1cc(C#CCCN2CCNC(=O)C2)ccc1Oc1ccc(SC)cc1", "properties": {"plogp": {"source": 1.03, "target": 2.46, "change": 1.43}, "qed": {"source": 0.54, "target": 0.51, "change": -0.03}, "drd2": {"source": 0.25, "target": 0.87, "change": 0.62}, "bbbp": {"source": 0.51, "target": 0.88, "change": 0.37}, "mutage... | bbbp+drd2+plogp | CNCc1cc(C#CCCN2CCNC(=O)C2)ccc1Oc1ccc(SC)cc1 | CNCc1cc(C#CCCN2CCC(F)CC2)ccc1Oc1ccc(SC)cc1 | {
"plogp": {
"source": 1.03,
"target": 2.46,
"change": 1.43
},
"qed": {
"source": 0.54,
"target": 0.51,
"change": -0.03
},
"drd2": {
"source": 0.25,
"target": 0.87,
"change": 0.62
},
"bbbp": {
"source": 0.51,
"target": 0.88,
"change": 0.37
},
"mutagenici... | 4 | train | seen | CNCc1cc(C#CCCN2CCC(F)CC2)ccc1Oc1ccc(SC)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:a63c55a4d8809d75 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-w... | <SMILES> Oc1ccc2c3c1OC1c4[nH]c5c(F)cccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -29.03, "target": -26.05, "change": 2.98}, "qed": {"source": 0.25, "target": 0.58, "change": 0.33}, "drd2": {"source": 0.03, "target": 0.99, "change": 0.96}, "bbbp": {"source":... | bbbp+drd2+plogp | NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1c4[nH]c5c(F)cccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -29.03,
"target": -26.05,
"change": 2.98
},
"qed": {
"source": 0.25,
"target": 0.58,
"change": 0.33
},
"drd2": {
"source": 0.03,
"target": 0.99,
"change": 0.96
},
"bbbp": {
"source": 0.62,
"target": 0.98,
"change": 0.36
},
"mutagen... | 0 | train | seen | Oc1ccc2c3c1OC1c4[nH]c5c(F)cccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | bbbp+drd2+plogp |
mumoinstruct:train:2330179dc64911b9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CC=C(c2c(N)nc(N)[nH]c2=O)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your respons... | <SMILES> Nc1nc(N)c(C2=CCN(Cc3ccccc3)CC2)c(=O)[nH]1 </SMILES> | {"source_smiles": "CN1CC=C(c2c(N)nc(N)[nH]c2=O)CC1", "properties": {"plogp": {"source": -1.73, "target": -0.08, "change": 1.65}, "qed": {"source": 0.6, "target": 0.79, "change": 0.19}, "drd2": {"source": 0.14, "target": 0.41, "change": 0.27}, "bbbp": {"source": 0.69, "target": 0.91, "change": 0.22}, "mutagenicity": {"s... | bbbp+drd2+plogp | CN1CC=C(c2c(N)nc(N)[nH]c2=O)CC1 | Nc1nc(N)c(C2=CCN(Cc3ccccc3)CC2)c(=O)[nH]1 | {
"plogp": {
"source": -1.73,
"target": -0.08,
"change": 1.65
},
"qed": {
"source": 0.6,
"target": 0.79,
"change": 0.19
},
"drd2": {
"source": 0.14,
"target": 0.41,
"change": 0.27
},
"bbbp": {
"source": 0.69,
"target": 0.91,
"change": 0.22
},
"mutagenici... | 2 | train | seen | Nc1nc(N)c(C2=CCN(Cc3ccccc3)CC2)c(=O)[nH]1 | bbbp+drd2+plogp |
mumoinstruct:train:2e88d6fbea29717a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(Cc1[nH+]ccn1C)CC1CCC(C)(C)C1[NH3+] </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your r... | <SMILES> CN(Cc1[nH+]ccn1C)CC1CCC(C)(C)C1c1cccc(Br)c1 </SMILES> | {"source_smiles": "CN(Cc1[nH+]ccn1C)CC1CCC(C)(C)C1[NH3+]", "properties": {"plogp": {"source": -4.14, "target": -0.25, "change": 3.89}, "qed": {"source": 0.82, "target": 0.75, "change": -0.07}, "drd2": {"source": 0.05, "target": 0.37, "change": 0.32}, "bbbp": {"source": 0.7, "target": 0.97, "change": 0.27}, "mutagenicit... | bbbp+drd2+plogp | CN(Cc1[nH+]ccn1C)CC1CCC(C)(C)C1[NH3+] | CN(Cc1[nH+]ccn1C)CC1CCC(C)(C)C1c1cccc(Br)c1 | {
"plogp": {
"source": -4.14,
"target": -0.25,
"change": 3.89
},
"qed": {
"source": 0.82,
"target": 0.75,
"change": -0.07
},
"drd2": {
"source": 0.05,
"target": 0.37,
"change": 0.32
},
"bbbp": {
"source": 0.7,
"target": 0.97,
"change": 0.27
},
"mutagenic... | 0 | train | seen | CN(Cc1[nH+]ccn1C)CC1CCC(C)(C)C1c1cccc(Br)c1 | bbbp+drd2+plogp |
mumoinstruct:train:00e8bb4ad2710063 | 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(C)C(=O)O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pena... | <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C </SMILES> | {"source_smiles": "Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(C)C(=O)O", "properties": {"plogp": {"source": -1.02, "target": 0.32, "change": 1.34}, "qed": {"source": 0.54, "target": 0.9, "change": 0.36}, "drd2": {"source": 0.03, "target": 0.24, "change": 0.21}, "bbbp": {"source": 0.24, "target": 0.82, "change": 0.5... | bbbp+drd2+plogp | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(C)C(=O)O | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C | {
"plogp": {
"source": -1.02,
"target": 0.32,
"change": 1.34
},
"qed": {
"source": 0.54,
"target": 0.9,
"change": 0.36
},
"drd2": {
"source": 0.03,
"target": 0.24,
"change": 0.21
},
"bbbp": {
"source": 0.24,
"target": 0.82,
"change": 0.58
},
"mutagenicit... | 0 | train | seen | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C | bbbp+drd2+plogp |
mumoinstruct:train:9e0aac23177e04be | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(C(CO)Cn1ccnc1)N1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficie... | <SMILES> CN1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 </SMILES> | {"source_smiles": "O=C(C(CO)Cn1ccnc1)N1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1", "properties": {"plogp": {"source": -1.1, "target": 0.04, "change": 1.14}, "qed": {"source": 0.45, "target": 0.78, "change": 0.33}, "drd2": {"source": 0.02, "target": 0.55, "change": 0.53}, "bbbp": {"source": 0.45, "target": 0.97, "chan... | bbbp+drd2+plogp | O=C(C(CO)Cn1ccnc1)N1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 | CN1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 | {
"plogp": {
"source": -1.1,
"target": 0.04,
"change": 1.14
},
"qed": {
"source": 0.45,
"target": 0.78,
"change": 0.33
},
"drd2": {
"source": 0.02,
"target": 0.55,
"change": 0.53
},
"bbbp": {
"source": 0.45,
"target": 0.97,
"change": 0.52
},
"mutagenicit... | 0 | train | seen | CN1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:c2d56eacb2e0f054 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C(#Cc1cc(-c2n[nH]c3c2Cc2cc(Cn4ccnn4)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(Cn4ccnn4)ccc2-3)cs1)COc1ccccc1", "properties": {"plogp": {"source": 1.75, "target": 3.06, "change": 1.31}, "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(Cn4ccnn4)ccc2-3)cs1)COc1ccccc1 | CC1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCOc5ccccc5)c4)n[nH]c2-3)CC1 | {
"plogp": {
"source": 1.75,
"target": 3.06,
"change": 1.31
},
"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":... | 5 | train | seen | CC1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCOc5ccccc5)c4)n[nH]c2-3)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:d6462695f9270857 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalize... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(C)o4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -1.39, "target": 0.35, "change": 1.74}, "qed": {"source": 0.72, "target": 0.76, "change": 0.04}, "drd2": {"source": 0.0, "target": 0.28, "change": 0.28}, "bbbp": {"source": 0.29, "target": 0.55, "change": 0.26}, ... | bbbp+drd2+plogp | CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(C)o4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.39,
"target": 0.35,
"change": 1.74
},
"qed": {
"source": 0.72,
"target": 0.76,
"change": 0.04
},
"drd2": {
"source": 0,
"target": 0.28,
"change": 0.28
},
"bbbp": {
"source": 0.29,
"target": 0.55,
"change": 0.26
},
"mutagenicity"... | 4 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(C)o4)CC3)c(F)c2)C(=O)O1 | bbbp+drd2+plogp |
mumoinstruct:train:8f69a247154e6fa3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNc1ccc(-c2cc3ncn(C)c(=O)c3c(N3CCC(CO)C3)n2)cc1S(C)(=O)=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pe... | <SMILES> CN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)cc2F)CC1 </SMILES> | {"source_smiles": "CNc1ccc(-c2cc3ncn(C)c(=O)c3c(N3CCC(CO)C3)n2)cc1S(C)(=O)=O", "properties": {"plogp": {"source": -0.91, "target": 0.16, "change": 1.07}, "qed": {"source": 0.61, "target": 0.66, "change": 0.05}, "drd2": {"source": 0.0, "target": 0.44, "change": 0.44}, "bbbp": {"source": 0.51, "target": 0.85, "change": 0... | bbbp+drd2+plogp | CNc1ccc(-c2cc3ncn(C)c(=O)c3c(N3CCC(CO)C3)n2)cc1S(C)(=O)=O | CN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)cc2F)CC1 | {
"plogp": {
"source": -0.91,
"target": 0.16,
"change": 1.07
},
"qed": {
"source": 0.61,
"target": 0.66,
"change": 0.05
},
"drd2": {
"source": 0,
"target": 0.44,
"change": 0.44
},
"bbbp": {
"source": 0.51,
"target": 0.85,
"change": 0.34
},
"mutagenicity"... | 4 | train | seen | CN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)cc2F)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:464de4be14013a65 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(CCCn1nccn1)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(CCCn1nccn1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1", "properties": {"plogp": {"source": 1.16, "target": 2.63, "change": 1.47}, "qed": {"source": 0.51, "target": 0.37, "change": -0.14}, "drd2": {"source": 0.0, "target": 0.43, "change": 0.43}, "bbbp": {"source": 0.49, "target": 0.83, "change": 0.34},... | bbbp+drd2+plogp | CC(CCCn1nccn1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 | CC(CCCN1CCc2ccccc2C1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 | {
"plogp": {
"source": 1.16,
"target": 2.63,
"change": 1.47
},
"qed": {
"source": 0.51,
"target": 0.37,
"change": -0.14
},
"drd2": {
"source": 0,
"target": 0.43,
"change": 0.43
},
"bbbp": {
"source": 0.49,
"target": 0.83,
"change": 0.34
},
"mutagenicity"... | 5 | train | seen | CC(CCCN1CCc2ccccc2C1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:80a8152ff430ab08 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Nc1ccc(-n2nccn2)nc1)N1CC2(CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffic... | <SMILES> O=C(Nc1cnccc1Cl)N1CC2(CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)C1 </SMILES> | {"source_smiles": "O=C(Nc1ccc(-n2nccn2)nc1)N1CC2(CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)C1", "properties": {"plogp": {"source": 1.91, "target": 3.02, "change": 1.11}, "qed": {"source": 0.37, "target": 0.45, "change": 0.08}, "drd2": {"source": 0.06, "target": 0.46, "change": 0.4}, "bbbp": {"source": 0.65, "target": 0.86, "cha... | bbbp+drd2+plogp | O=C(Nc1ccc(-n2nccn2)nc1)N1CC2(CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)C1 | O=C(Nc1cnccc1Cl)N1CC2(CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)C1 | {
"plogp": {
"source": 1.91,
"target": 3.02,
"change": 1.11
},
"qed": {
"source": 0.37,
"target": 0.45,
"change": 0.08
},
"drd2": {
"source": 0.06,
"target": 0.46,
"change": 0.4
},
"bbbp": {
"source": 0.65,
"target": 0.86,
"change": 0.21
},
"mutagenicity... | 0 | train | seen | O=C(Nc1cnccc1Cl)N1CC2(CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)C1 | bbbp+drd2+plogp |
mumoinstruct:train:dc2aff710550e02e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-wate... | <SMILES> CN(C)CCc1ccc2[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": -19.1, "change": 9.71}, "qed": {"source": 0.26, "target": 0.51, "change": 0.25}, "drd2": {"source": 0.04, "target": 0.79, "change": 0.75}, "bbbp": {"source": 0.5... | bbbp+drd2+plogp | Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 | CN(C)CCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -28.81,
"target": -19.1,
"change": 9.71
},
"qed": {
"source": 0.26,
"target": 0.51,
"change": 0.25
},
"drd2": {
"source": 0.04,
"target": 0.79,
"change": 0.75
},
"bbbp": {
"source": 0.57,
"target": 0.94,
"change": 0.37
},
"mutageni... | 4 | train | seen | CN(C)CCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | bbbp+drd2+plogp |
mumoinstruct:train:dc6f566dc919ad59 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CC(C)NC(C)C3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C(CC)CC)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": 1.48, "change": 1.7}, "qed": {"source": 0.59, "target": 0.51, "change": -0.08}, "drd2": {"source": 0.04, "target": 0.4, "change": 0.36}, "bbbp": {"source": 0.39, "target": 0.72, "change":... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC(C)NC(C)C3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(C(CC)CC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.22,
"target": 1.48,
"change": 1.7
},
"qed": {
"source": 0.59,
"target": 0.51,
"change": -0.08
},
"drd2": {
"source": 0.04,
"target": 0.4,
"change": 0.36
},
"bbbp": {
"source": 0.39,
"target": 0.72,
"change": 0.33
},
"mutagenicit... | 1 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C(CC)CC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:e64a00ad8b56ec01 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(N2CCS(=O)(=O)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeff... | <SMILES> O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccccc1 </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(N2CCS(=O)(=O)CC2)cc1", "properties": {"plogp": {"source": 0.58, "target": 1.64, "change": 1.06}, "qed": {"source": 0.55, "target": 0.75, "change": 0.2}, "drd2": {"source": 0.25, "target": 1.0, "change": 0.75}, "bbbp": {"source": 0.71, "target": 0.94, "ch... | bbbp+drd2+plogp | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(N2CCS(=O)(=O)CC2)cc1 | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccccc1 | {
"plogp": {
"source": 0.58,
"target": 1.64,
"change": 1.06
},
"qed": {
"source": 0.55,
"target": 0.75,
"change": 0.2
},
"drd2": {
"source": 0.25,
"target": 1,
"change": 0.75
},
"bbbp": {
"source": 0.71,
"target": 0.94,
"change": 0.23
},
"mutagenicity": ... | 5 | train | seen | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccccc1 | bbbp+drd2+plogp |
mumoinstruct:train:1d54ee93b2a3becc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2[nH]nnc2cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)... | <SMILES> COc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 </SMILES> | {"source_smiles": "COc1cc2[nH]nnc2cc1C(=O)NCC1CN(Cc2ccccc2)CCO1", "properties": {"plogp": {"source": -0.35, "target": 0.79, "change": 1.14}, "qed": {"source": 0.67, "target": 0.74, "change": 0.07}, "drd2": {"source": 0.06, "target": 0.99, "change": 0.93}, "bbbp": {"source": 0.72, "target": 0.95, "change": 0.23}, "mutag... | bbbp+drd2+plogp | COc1cc2[nH]nnc2cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 | COc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 | {
"plogp": {
"source": -0.35,
"target": 0.79,
"change": 1.14
},
"qed": {
"source": 0.67,
"target": 0.74,
"change": 0.07
},
"drd2": {
"source": 0.06,
"target": 0.99,
"change": 0.93
},
"bbbp": {
"source": 0.72,
"target": 0.95,
"change": 0.23
},
"mutagenici... | 2 | train | seen | COc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 | bbbp+drd2+plogp |
mumoinstruct:train:6ac16424e80c796e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(C(C)=O)ccc1OCCCN1CC[NH+](C)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your r... | <SMILES> COc1cc(C(C)=O)ccc1OCCCN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 </SMILES> | {"source_smiles": "COc1cc(C(C)=O)ccc1OCCCN1CC[NH+](C)CC1", "properties": {"plogp": {"source": -1.21, "target": 3.83, "change": 5.04}, "qed": {"source": 0.59, "target": 0.25, "change": -0.34}, "drd2": {"source": 0.02, "target": 0.77, "change": 0.75}, "bbbp": {"source": 0.65, "target": 0.9, "change": 0.25}, "mutagenicity... | bbbp+drd2+plogp | COc1cc(C(C)=O)ccc1OCCCN1CC[NH+](C)CC1 | COc1cc(C(C)=O)ccc1OCCCN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 | {
"plogp": {
"source": -1.21,
"target": 3.83,
"change": 5.04
},
"qed": {
"source": 0.59,
"target": 0.25,
"change": -0.34
},
"drd2": {
"source": 0.02,
"target": 0.77,
"change": 0.75
},
"bbbp": {
"source": 0.65,
"target": 0.9,
"change": 0.25
},
"mutagenici... | 0 | train | seen | COc1cc(C(C)=O)ccc1OCCCN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:13af87056b7c1a77 | 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(Cc5ccco5)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": 3.09, "change": 1.09}, "qed": {"source": 0.31, "target": 0.48, "change": 0.17}, "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(Cc5ccco5)CC4)cccc3[nH]2)cc1 | {
"plogp": {
"source": 2,
"target": 3.09,
"change": 1.09
},
"qed": {
"source": 0.31,
"target": 0.48,
"change": 0.17
},
"drd2": {
"source": 0.23,
"target": 0.78,
"change": 0.55
},
"bbbp": {
"source": 0.52,
"target": 0.84,
"change": 0.32
},
"mutagenicity":... | 5 | train | seen | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccco5)CC4)cccc3[nH]2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:0fea67e0dcbe6f74 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(OC6OC(C(=O)O)C(O)C(O)C6O)c4OC2C(O)C=CC3C1C5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (... | <SMILES> Cc1ccc2c3c1OC1C(O)C=CC4C(C2)N(C)CCC341 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(OC6OC(C(=O)O)C(O)C(O)C6O)c4OC2C(O)C=CC3C1C5", "properties": {"plogp": {"source": -30.29, "target": -27.41, "change": 2.88}, "qed": {"source": 0.35, "target": 0.74, "change": 0.39}, "drd2": {"source": 0.02, "target": 0.36, "change": 0.34}, "bbbp": {"source": 0.51, "target": 0.99, "chan... | bbbp+drd2+plogp | CN1CCC23c4c5ccc(OC6OC(C(=O)O)C(O)C(O)C6O)c4OC2C(O)C=CC3C1C5 | Cc1ccc2c3c1OC1C(O)C=CC4C(C2)N(C)CCC341 | {
"plogp": {
"source": -30.29,
"target": -27.41,
"change": 2.88
},
"qed": {
"source": 0.35,
"target": 0.74,
"change": 0.39
},
"drd2": {
"source": 0.02,
"target": 0.36,
"change": 0.34
},
"bbbp": {
"source": 0.51,
"target": 0.99,
"change": 0.48
},
"mutagen... | 4 | train | seen | Cc1ccc2c3c1OC1C(O)C=CC4C(C2)N(C)CCC341 | bbbp+drd2+plogp |
mumoinstruct:train:473a6c2e8d3f2504 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=S1(=O)NC(Cc2ccccc2)COc2cc(N3CCC(O)C3)ccc21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)... | <SMILES> O=S1(=O)NC(Cc2ccccc2)COc2cc(N3CCN(Cc4ccccc4F)CC3)ccc21 </SMILES> | {"source_smiles": "O=S1(=O)NC(Cc2ccccc2)COc2cc(N3CCC(O)C3)ccc21", "properties": {"plogp": {"source": -4.38, "target": -2.63, "change": 1.75}, "qed": {"source": 0.85, "target": 0.61, "change": -0.24}, "drd2": {"source": 0.01, "target": 0.44, "change": 0.43}, "bbbp": {"source": 0.59, "target": 0.83, "change": 0.24}, "mut... | bbbp+drd2+plogp | O=S1(=O)NC(Cc2ccccc2)COc2cc(N3CCC(O)C3)ccc21 | O=S1(=O)NC(Cc2ccccc2)COc2cc(N3CCN(Cc4ccccc4F)CC3)ccc21 | {
"plogp": {
"source": -4.38,
"target": -2.63,
"change": 1.75
},
"qed": {
"source": 0.85,
"target": 0.61,
"change": -0.24
},
"drd2": {
"source": 0.01,
"target": 0.44,
"change": 0.43
},
"bbbp": {
"source": 0.59,
"target": 0.83,
"change": 0.24
},
"mutageni... | 1 | train | seen | O=S1(=O)NC(Cc2ccccc2)COc2cc(N3CCN(Cc4ccccc4F)CC3)ccc21 | bbbp+drd2+plogp |
mumoinstruct:train:6260cbd4512f5456 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C(=O)N1CCOCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition... | <SMILES> COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C </SMILES> | {"source_smiles": "COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C(=O)N1CCOCC1", "properties": {"plogp": {"source": 0.36, "target": 1.44, "change": 1.08}, "qed": {"source": 0.34, "target": 0.41, "change": 0.07}, "drd2": {"source": 0.11, "target": 0.34, "change": 0.23}, "bbbp": {"source": 0.43, "target": 0... | bbbp+drd2+plogp | COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C(=O)N1CCOCC1 | COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C | {
"plogp": {
"source": 0.36,
"target": 1.44,
"change": 1.08
},
"qed": {
"source": 0.34,
"target": 0.41,
"change": 0.07
},
"drd2": {
"source": 0.11,
"target": 0.34,
"change": 0.23
},
"bbbp": {
"source": 0.43,
"target": 0.78,
"change": 0.35
},
"mutagenicit... | 0 | train | seen | COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C | bbbp+drd2+plogp |
mumoinstruct:train:a69d16a17650aa87 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N=C(N)NCCOCCOCCNC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (p... | <SMILES> CC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "N=C(N)NCCOCCOCCNC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -21.71, "target": -20.63, "change": 1.08}, "qed": {"source": 0.13, "target": 0.74, "change": 0.61}, "drd2": {"source": 0.04, "target": 0.43, "change": 0.39}, "bbbp": {"source": 0.48, "target": 0.9, "change... | bbbp+drd2+plogp | N=C(N)NCCOCCOCCNC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | CC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -21.71,
"target": -20.63,
"change": 1.08
},
"qed": {
"source": 0.13,
"target": 0.74,
"change": 0.61
},
"drd2": {
"source": 0.04,
"target": 0.43,
"change": 0.39
},
"bbbp": {
"source": 0.48,
"target": 0.9,
"change": 0.42
},
"mutageni... | 4 | train | seen | CC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | bbbp+drd2+plogp |
mumoinstruct:train:5b5933b4a87bdd3b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CN(c2ccc3c(=O)c(C(=O)O)cn(-c4c(F)cccc4F)c3c2)CCN1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penaliz... | <SMILES> CC(C)CN1CCN(c2ccc3c(=O)c(C(=O)O)cn(-c4c(F)cccc4F)c3c2)CC1 </SMILES> | {"source_smiles": "CC1CN(c2ccc3c(=O)c(C(=O)O)cn(-c4c(F)cccc4F)c3c2)CCN1", "properties": {"plogp": {"source": 0.35, "target": 1.7, "change": 1.35}, "qed": {"source": 0.71, "target": 0.65, "change": -0.06}, "drd2": {"source": 0.08, "target": 0.61, "change": 0.53}, "bbbp": {"source": 0.37, "target": 0.61, "change": 0.24},... | bbbp+drd2+plogp | CC1CN(c2ccc3c(=O)c(C(=O)O)cn(-c4c(F)cccc4F)c3c2)CCN1 | CC(C)CN1CCN(c2ccc3c(=O)c(C(=O)O)cn(-c4c(F)cccc4F)c3c2)CC1 | {
"plogp": {
"source": 0.35,
"target": 1.7,
"change": 1.35
},
"qed": {
"source": 0.71,
"target": 0.65,
"change": -0.06
},
"drd2": {
"source": 0.08,
"target": 0.61,
"change": 0.53
},
"bbbp": {
"source": 0.37,
"target": 0.61,
"change": 0.24
},
"mutagenicit... | 0 | train | seen | CC(C)CN1CCN(c2ccc3c(=O)c(C(=O)O)cn(-c4c(F)cccc4F)c3c2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:d8cbd16375909791 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCN(S(C)(=O)=O)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (... | <SMILES> COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1C1CCN(C(C)C)CC1 </SMILES> | {"source_smiles": "COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCN(S(C)(=O)=O)CC1", "properties": {"plogp": {"source": 0.27, "target": 2.03, "change": 1.76}, "qed": {"source": 0.54, "target": 0.57, "change": 0.03}, "drd2": {"source": 0.0, "target": 0.44, "change": 0.44}, "bbbp": {"source": 0.55, "target": 0.86, "change": ... | bbbp+drd2+plogp | COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCN(S(C)(=O)=O)CC1 | COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1C1CCN(C(C)C)CC1 | {
"plogp": {
"source": 0.27,
"target": 2.03,
"change": 1.76
},
"qed": {
"source": 0.54,
"target": 0.57,
"change": 0.03
},
"drd2": {
"source": 0,
"target": 0.44,
"change": 0.44
},
"bbbp": {
"source": 0.55,
"target": 0.86,
"change": 0.31
},
"mutagenicity":... | 1 | train | seen | COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1C1CCN(C(C)C)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:9b4500c9fe0edbbf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)N1CCc2oc3c(Cl)cc(S(=O)(=O)c4ccccc4)cc3c2C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penaliz... | <SMILES> O=S(=O)(c1ccccc1)c1cc(Cl)c2oc3c(c2c1)CN(CCC(F)(F)F)CC3 </SMILES> | {"source_smiles": "CS(=O)(=O)N1CCc2oc3c(Cl)cc(S(=O)(=O)c4ccccc4)cc3c2C1", "properties": {"plogp": {"source": 1.21, "target": 2.49, "change": 1.28}, "qed": {"source": 0.64, "target": 0.55, "change": -0.09}, "drd2": {"source": 0.0, "target": 0.21, "change": 0.21}, "bbbp": {"source": 0.61, "target": 0.92, "change": 0.31},... | bbbp+drd2+plogp | CS(=O)(=O)N1CCc2oc3c(Cl)cc(S(=O)(=O)c4ccccc4)cc3c2C1 | O=S(=O)(c1ccccc1)c1cc(Cl)c2oc3c(c2c1)CN(CCC(F)(F)F)CC3 | {
"plogp": {
"source": 1.21,
"target": 2.49,
"change": 1.28
},
"qed": {
"source": 0.64,
"target": 0.55,
"change": -0.09
},
"drd2": {
"source": 0,
"target": 0.21,
"change": 0.21
},
"bbbp": {
"source": 0.61,
"target": 0.92,
"change": 0.31
},
"mutagenicity"... | 4 | train | seen | O=S(=O)(c1ccccc1)c1cc(Cl)c2oc3c(c2c1)CN(CCC(F)(F)F)CC3 | bbbp+drd2+plogp |
mumoinstruct:train:be9c7529996b9110 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC1CCCN(c2ncc(Nc3c(C(=O)C4CC4)cnc4ccc(-c5cc(F)c(O)c(Cl)c5)cc34)cn2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coe... | <SMILES> CN(C)C1CCN(Cc2ccc(Nc3c(C(=O)C4CC4)cnc4ccc(-c5cc(F)c(O)c(Cl)c5)cc34)cc2)C1 </SMILES> | {"source_smiles": "NC1CCCN(c2ncc(Nc3c(C(=O)C4CC4)cnc4ccc(-c5cc(F)c(O)c(Cl)c5)cc34)cn2)C1", "properties": {"plogp": {"source": 1.87, "target": 3.07, "change": 1.2}, "qed": {"source": 0.28, "target": 0.23, "change": -0.05}, "drd2": {"source": 0.03, "target": 0.31, "change": 0.28}, "bbbp": {"source": 0.58, "target": 0.82,... | bbbp+drd2+plogp | NC1CCCN(c2ncc(Nc3c(C(=O)C4CC4)cnc4ccc(-c5cc(F)c(O)c(Cl)c5)cc34)cn2)C1 | CN(C)C1CCN(Cc2ccc(Nc3c(C(=O)C4CC4)cnc4ccc(-c5cc(F)c(O)c(Cl)c5)cc34)cc2)C1 | {
"plogp": {
"source": 1.87,
"target": 3.07,
"change": 1.2
},
"qed": {
"source": 0.28,
"target": 0.23,
"change": -0.05
},
"drd2": {
"source": 0.03,
"target": 0.31,
"change": 0.28
},
"bbbp": {
"source": 0.58,
"target": 0.82,
"change": 0.24
},
"mutagenicit... | 0 | train | seen | CN(C)C1CCN(Cc2ccc(Nc3c(C(=O)C4CC4)cnc4ccc(-c5cc(F)c(O)c(Cl)c5)cc34)cc2)C1 | bbbp+drd2+plogp |
mumoinstruct:train:2294c3fdd26347d1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+]1CCN(CCCn2c(=S)[nH]c3ccccc3c2=O)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Yo... | <SMILES> O=c1c2ccccc2[nH]c(=S)n1CCCN1CCC(Cc2ccccc2)CC1 </SMILES> | {"source_smiles": "C[NH+]1CCN(CCCn2c(=S)[nH]c3ccccc3c2=O)CC1", "properties": {"plogp": {"source": -1.66, "target": 2.61, "change": 4.27}, "qed": {"source": 0.8, "target": 0.63, "change": -0.17}, "drd2": {"source": 0.01, "target": 0.69, "change": 0.68}, "bbbp": {"source": 0.68, "target": 0.98, "change": 0.3}, "mutagenic... | bbbp+drd2+plogp | C[NH+]1CCN(CCCn2c(=S)[nH]c3ccccc3c2=O)CC1 | O=c1c2ccccc2[nH]c(=S)n1CCCN1CCC(Cc2ccccc2)CC1 | {
"plogp": {
"source": -1.66,
"target": 2.61,
"change": 4.27
},
"qed": {
"source": 0.8,
"target": 0.63,
"change": -0.17
},
"drd2": {
"source": 0.01,
"target": 0.69,
"change": 0.68
},
"bbbp": {
"source": 0.68,
"target": 0.98,
"change": 0.3
},
"mutagenicit... | 0 | train | seen | O=c1c2ccccc2[nH]c(=S)n1CCCN1CCC(Cc2ccccc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:9fc533c7b268b129 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC(c1ccc(F)cc1)N1CC[NH+](CCCO)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your resp... | <SMILES> CCC(c1ccc(F)cc1)N1CC[NH+](Cc2cc(F)cc(F)c2)CC1 </SMILES> | {"source_smiles": "CCC(c1ccc(F)cc1)N1CC[NH+](CCCO)CC1", "properties": {"plogp": {"source": -2.04, "target": -0.33, "change": 1.71}, "qed": {"source": 0.81, "target": 0.87, "change": 0.06}, "drd2": {"source": 0.06, "target": 0.74, "change": 0.68}, "bbbp": {"source": 0.48, "target": 0.82, "change": 0.34}, "mutagenicity":... | bbbp+drd2+plogp | CCC(c1ccc(F)cc1)N1CC[NH+](CCCO)CC1 | CCC(c1ccc(F)cc1)N1CC[NH+](Cc2cc(F)cc(F)c2)CC1 | {
"plogp": {
"source": -2.04,
"target": -0.33,
"change": 1.71
},
"qed": {
"source": 0.81,
"target": 0.87,
"change": 0.06
},
"drd2": {
"source": 0.06,
"target": 0.74,
"change": 0.68
},
"bbbp": {
"source": 0.48,
"target": 0.82,
"change": 0.34
},
"mutagenic... | 1 | train | seen | CCC(c1ccc(F)cc1)N1CC[NH+](Cc2cc(F)cc(F)c2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:61e14408d1930b63 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NCC(=O)NCCOc1ccc2nc(-c3ccccc3)n(CC(=O)NCC3CC3)c(=O)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pena... | <SMILES> COC1CCN(CCCOc2ccc3nc(-c4ccccc4)n(CC(=O)NCC4CC4)c(=O)c3c2)CC1 </SMILES> | {"source_smiles": "NCC(=O)NCCOc1ccc2nc(-c3ccccc3)n(CC(=O)NCC3CC3)c(=O)c2c1", "properties": {"plogp": {"source": 0.03, "target": 1.57, "change": 1.54}, "qed": {"source": 0.4, "target": 0.4, "change": 0.0}, "drd2": {"source": 0.0, "target": 0.29, "change": 0.29}, "bbbp": {"source": 0.63, "target": 0.89, "change": 0.26}, ... | bbbp+drd2+plogp | NCC(=O)NCCOc1ccc2nc(-c3ccccc3)n(CC(=O)NCC3CC3)c(=O)c2c1 | COC1CCN(CCCOc2ccc3nc(-c4ccccc4)n(CC(=O)NCC4CC4)c(=O)c3c2)CC1 | {
"plogp": {
"source": 0.03,
"target": 1.57,
"change": 1.54
},
"qed": {
"source": 0.4,
"target": 0.4,
"change": 0
},
"drd2": {
"source": 0,
"target": 0.29,
"change": 0.29
},
"bbbp": {
"source": 0.63,
"target": 0.89,
"change": 0.26
},
"mutagenicity": {
... | 5 | train | seen | COC1CCN(CCCOc2ccc3nc(-c4ccccc4)n(CC(=O)NCC4CC4)c(=O)c3c2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:0dac8156716eb02b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C(=NC)NC#N)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffic... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCC(C)CC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCN(C(=NC)NC#N)CC3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.33, "target": 0.95, "change": 1.28}, "qed": {"source": 0.18, "target": 0.53, "change": 0.35}, "drd2": {"source": 0.02, "target": 0.31, "change": 0.29}, "bbbp": {"source": 0.15, "target": 0.82, "c... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CCN(C(=NC)NC#N)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCC(C)CC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.33,
"target": 0.95,
"change": 1.28
},
"qed": {
"source": 0.18,
"target": 0.53,
"change": 0.35
},
"drd2": {
"source": 0.02,
"target": 0.31,
"change": 0.29
},
"bbbp": {
"source": 0.15,
"target": 0.82,
"change": 0.67
},
"mutagenici... | 5 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCC(C)CC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:81e8dda56c222e27 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octano... | <SMILES> Oc1ccc2c3c1OC1c4[nH]c5ccccc5c4CC4(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": 0.6, "change": 0.44}, "drd2": {"source": 0.03, "target": 0.98, "change": 0.95}, "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]c5ccccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -29.18,
"target": -25.95,
"change": 3.23
},
"qed": {
"source": 0.16,
"target": 0.6,
"change": 0.44
},
"drd2": {
"source": 0.03,
"target": 0.98,
"change": 0.95
},
"bbbp": {
"source": 0.3,
"target": 0.97,
"change": 0.67
},
"mutagenic... | 5 | train | seen | Oc1ccc2c3c1OC1c4[nH]c5ccccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | bbbp+drd2+plogp |
mumoinstruct:train:2fb07b9e4bc3868b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=c1n(C2CCOC2)nc(-c2ccnc(NC3CCOCC3)c2)n1-c1ccc2ccccc2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pena... | <SMILES> CCN1CCC(n2nc(-c3ccnc(NC4CCOCC4)c3)n(-c3ccc4ccccc4c3)c2=O)CC1 </SMILES> | {"source_smiles": "O=c1n(C2CCOC2)nc(-c2ccnc(NC3CCOCC3)c2)n1-c1ccc2ccccc2c1", "properties": {"plogp": {"source": 0.82, "target": 1.86, "change": 1.04}, "qed": {"source": 0.49, "target": 0.42, "change": -0.07}, "drd2": {"source": 0.02, "target": 0.31, "change": 0.29}, "bbbp": {"source": 0.56, "target": 0.8, "change": 0.2... | bbbp+drd2+plogp | O=c1n(C2CCOC2)nc(-c2ccnc(NC3CCOCC3)c2)n1-c1ccc2ccccc2c1 | CCN1CCC(n2nc(-c3ccnc(NC4CCOCC4)c3)n(-c3ccc4ccccc4c3)c2=O)CC1 | {
"plogp": {
"source": 0.82,
"target": 1.86,
"change": 1.04
},
"qed": {
"source": 0.49,
"target": 0.42,
"change": -0.07
},
"drd2": {
"source": 0.02,
"target": 0.31,
"change": 0.29
},
"bbbp": {
"source": 0.56,
"target": 0.8,
"change": 0.24
},
"mutagenicit... | 4 | train | seen | CCN1CCC(n2nc(-c3ccnc(NC4CCOCC4)c3)n(-c3ccc4ccccc4c3)c2=O)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:1908d6f4a11be5c7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)N1CCN(c2c(C)c3c(O)cc(O)cc3oc2=O)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Yo... | <SMILES> Cc1c(N2CCN(Cc3ccccc3)CC2)c(=O)oc2cc(O)cc(O)c12 </SMILES> | {"source_smiles": "CC(=O)N1CCN(c2c(C)c3c(O)cc(O)cc3oc2=O)CC1", "properties": {"plogp": {"source": -0.18, "target": 1.21, "change": 1.39}, "qed": {"source": 0.77, "target": 0.69, "change": -0.08}, "drd2": {"source": 0.0, "target": 0.42, "change": 0.42}, "bbbp": {"source": 0.61, "target": 0.81, "change": 0.2}, "mutagenic... | bbbp+drd2+plogp | CC(=O)N1CCN(c2c(C)c3c(O)cc(O)cc3oc2=O)CC1 | Cc1c(N2CCN(Cc3ccccc3)CC2)c(=O)oc2cc(O)cc(O)c12 | {
"plogp": {
"source": -0.18,
"target": 1.21,
"change": 1.39
},
"qed": {
"source": 0.77,
"target": 0.69,
"change": -0.08
},
"drd2": {
"source": 0,
"target": 0.42,
"change": 0.42
},
"bbbp": {
"source": 0.61,
"target": 0.81,
"change": 0.2
},
"mutagenicity"... | 2 | train | seen | Cc1c(N2CCN(Cc3ccccc3)CC2)c(=O)oc2cc(O)cc(O)c12 | bbbp+drd2+plogp |
mumoinstruct:train:29e9b9675668accb | 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> CN1CCN(CCCN=C(N)c2c(O)nsc2Nc2ccc(Oc3cc(Cl)ccc3Cl)cc2)CC1 </SMILES> | {"source_smiles": "NC(=NCCC(O)CO)c1c(O)nsc1Nc1ccc(Oc2cc(Cl)ccc2Cl)cc1", "properties": {"plogp": {"source": 0.9, "target": 2.14, "change": 1.24}, "qed": {"source": 0.23, "target": 0.2, "change": -0.03}, "drd2": {"source": 0.01, "target": 0.74, "change": 0.73}, "bbbp": {"source": 0.42, "target": 0.78, "change": 0.36}, "m... | bbbp+drd2+plogp | NC(=NCCC(O)CO)c1c(O)nsc1Nc1ccc(Oc2cc(Cl)ccc2Cl)cc1 | CN1CCN(CCCN=C(N)c2c(O)nsc2Nc2ccc(Oc3cc(Cl)ccc3Cl)cc2)CC1 | {
"plogp": {
"source": 0.9,
"target": 2.14,
"change": 1.24
},
"qed": {
"source": 0.23,
"target": 0.2,
"change": -0.03
},
"drd2": {
"source": 0.01,
"target": 0.74,
"change": 0.73
},
"bbbp": {
"source": 0.42,
"target": 0.78,
"change": 0.36
},
"mutagenicity... | 0 | train | seen | CN1CCN(CCCN=C(N)c2c(O)nsc2Nc2ccc(Oc3cc(Cl)ccc3Cl)cc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:420cc871b3f0cb56 | 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> Cc1c(CC(C)C)[nH]c2c1CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4", "properties": {"plogp": {"source": -28.81, "target": -19.21, "change": 9.6}, "qed": {"source": 0.26, "target": 0.68, "change": 0.42}, "drd2": {"source": 0.04, "target": 0.55, "change": 0.51}, "bbbp": {"source": 0.5... | bbbp+drd2+plogp | Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 | Cc1c(CC(C)C)[nH]c2c1CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | {
"plogp": {
"source": -28.81,
"target": -19.21,
"change": 9.6
},
"qed": {
"source": 0.26,
"target": 0.68,
"change": 0.42
},
"drd2": {
"source": 0.04,
"target": 0.55,
"change": 0.51
},
"bbbp": {
"source": 0.57,
"target": 0.97,
"change": 0.4
},
"mutagenic... | 1 | train | seen | Cc1c(CC(C)C)[nH]c2c1CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | bbbp+drd2+plogp |
mumoinstruct:train:4a9b337e1291565b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1Cn2cc(C(=O)O)c(=O)c3cc(F)c(N4CCCNCC4)c(c32)S1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized l... | <SMILES> CC1Cn2cc(C(=O)O)c(=O)c3cc(F)c(N4CCN(Cc5ccccc5C(F)(F)F)CC4)c(c32)S1 </SMILES> | {"source_smiles": "CC1Cn2cc(C(=O)O)c(=O)c3cc(F)c(N4CCCNCC4)c(c32)S1", "properties": {"plogp": {"source": -4.09, "target": 1.27, "change": 5.36}, "qed": {"source": 0.84, "target": 0.5, "change": -0.34}, "drd2": {"source": 0.08, "target": 0.34, "change": 0.26}, "bbbp": {"source": 0.13, "target": 0.48, "change": 0.35}, "m... | bbbp+drd2+plogp | CC1Cn2cc(C(=O)O)c(=O)c3cc(F)c(N4CCCNCC4)c(c32)S1 | CC1Cn2cc(C(=O)O)c(=O)c3cc(F)c(N4CCN(Cc5ccccc5C(F)(F)F)CC4)c(c32)S1 | {
"plogp": {
"source": -4.09,
"target": 1.27,
"change": 5.36
},
"qed": {
"source": 0.84,
"target": 0.5,
"change": -0.34
},
"drd2": {
"source": 0.08,
"target": 0.34,
"change": 0.26
},
"bbbp": {
"source": 0.13,
"target": 0.48,
"change": 0.35
},
"mutagenici... | 5 | train | seen | CC1Cn2cc(C(=O)O)c(=O)c3cc(F)c(N4CCN(Cc5ccccc5C(F)(F)F)CC4)c(c32)S1 | bbbp+drd2+plogp |
mumoinstruct:train:fb4aa6cec96cc5bd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cccc(-c2csc(N3CCN(CC(=O)NNC(=O)c4ccco4)CC3)n2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penaliz... | <SMILES> COc1cccc(-c2csc(N3CCN(Cc4ccccc4)CC3)n2)c1 </SMILES> | {"source_smiles": "COc1cccc(-c2csc(N3CCN(CC(=O)NNC(=O)c4ccco4)CC3)n2)c1", "properties": {"plogp": {"source": 0.7, "target": 2.71, "change": 2.01}, "qed": {"source": 0.56, "target": 0.68, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.67, "change": 0.66}, "bbbp": {"source": 0.56, "target": 0.97, "change": 0.41}, ... | bbbp+drd2+plogp | COc1cccc(-c2csc(N3CCN(CC(=O)NNC(=O)c4ccco4)CC3)n2)c1 | COc1cccc(-c2csc(N3CCN(Cc4ccccc4)CC3)n2)c1 | {
"plogp": {
"source": 0.7,
"target": 2.71,
"change": 2.01
},
"qed": {
"source": 0.56,
"target": 0.68,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0.67,
"change": 0.66
},
"bbbp": {
"source": 0.56,
"target": 0.97,
"change": 0.41
},
"mutagenicity... | 2 | train | seen | COc1cccc(-c2csc(N3CCN(Cc4ccccc4)CC3)n2)c1 | bbbp+drd2+plogp |
mumoinstruct:train:d4401d72a84ca0d5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(S(=O)(=O)N(C)C2CC3c4[nH]c5ccccc5c4CCN3CC2C(C)O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pe... | <SMILES> CC(O)C1CN2CCc3c([nH]c4ccccc34)C2CC1N(C)Cc1cc(Cl)cc(Cl)c1 </SMILES> | {"source_smiles": "Cc1ccc(S(=O)(=O)N(C)C2CC3c4[nH]c5ccccc5c4CCN3CC2C(C)O)cc1", "properties": {"plogp": {"source": -0.02, "target": 1.11, "change": 1.13}, "qed": {"source": 0.63, "target": 0.56, "change": -0.07}, "drd2": {"source": 0.06, "target": 0.91, "change": 0.85}, "bbbp": {"source": 0.76, "target": 0.97, "change":... | bbbp+drd2+plogp | Cc1ccc(S(=O)(=O)N(C)C2CC3c4[nH]c5ccccc5c4CCN3CC2C(C)O)cc1 | CC(O)C1CN2CCc3c([nH]c4ccccc34)C2CC1N(C)Cc1cc(Cl)cc(Cl)c1 | {
"plogp": {
"source": -0.02,
"target": 1.11,
"change": 1.13
},
"qed": {
"source": 0.63,
"target": 0.56,
"change": -0.07
},
"drd2": {
"source": 0.06,
"target": 0.91,
"change": 0.85
},
"bbbp": {
"source": 0.76,
"target": 0.97,
"change": 0.21
},
"mutagenic... | 5 | train | seen | CC(O)C1CN2CCc3c([nH]c4ccccc34)C2CC1N(C)Cc1cc(Cl)cc(Cl)c1 | bbbp+drd2+plogp |
mumoinstruct:train:8628ce64e63a1976 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> c1cncc(CNCCN2CCNCC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your response should ... | <SMILES> c1ccc(CC2CCN(CCNCc3cccnc3)CC2)cc1 </SMILES> | {"source_smiles": "c1cncc(CNCCN2CCNCC2)c1", "properties": {"plogp": {"source": -0.32, "target": 1.99, "change": 2.31}, "qed": {"source": 0.69, "target": 0.8, "change": 0.11}, "drd2": {"source": 0.04, "target": 0.85, "change": 0.81}, "bbbp": {"source": 0.73, "target": 0.96, "change": 0.23}, "mutagenicity": {"source": 0.... | bbbp+drd2+plogp | c1cncc(CNCCN2CCNCC2)c1 | c1ccc(CC2CCN(CCNCc3cccnc3)CC2)cc1 | {
"plogp": {
"source": -0.32,
"target": 1.99,
"change": 2.31
},
"qed": {
"source": 0.69,
"target": 0.8,
"change": 0.11
},
"drd2": {
"source": 0.04,
"target": 0.85,
"change": 0.81
},
"bbbp": {
"source": 0.73,
"target": 0.96,
"change": 0.23
},
"mutagenicit... | 4 | train | seen | c1ccc(CC2CCN(CCNCc3cccnc3)CC2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:a4c64f563276ba86 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1c2c(c3ccc(-n4ccc(OCc5ccccc5)cc4=O)nc31)C1CCC(C2)N1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penali... | <SMILES> Cn1c2c(c3ccc(-n4ccc(OCc5ccccc5)cc4=O)nc31)C1CCCN1CC2 </SMILES> | {"source_smiles": "Cn1c2c(c3ccc(-n4ccc(OCc5ccccc5)cc4=O)nc31)C1CCC(C2)N1", "properties": {"plogp": {"source": -0.46, "target": 1.1, "change": 1.56}, "qed": {"source": 0.56, "target": 0.5, "change": -0.06}, "drd2": {"source": 0.01, "target": 0.25, "change": 0.24}, "bbbp": {"source": 0.54, "target": 0.75, "change": 0.21}... | bbbp+drd2+plogp | Cn1c2c(c3ccc(-n4ccc(OCc5ccccc5)cc4=O)nc31)C1CCC(C2)N1 | Cn1c2c(c3ccc(-n4ccc(OCc5ccccc5)cc4=O)nc31)C1CCCN1CC2 | {
"plogp": {
"source": -0.46,
"target": 1.1,
"change": 1.56
},
"qed": {
"source": 0.56,
"target": 0.5,
"change": -0.06
},
"drd2": {
"source": 0.01,
"target": 0.25,
"change": 0.24
},
"bbbp": {
"source": 0.54,
"target": 0.75,
"change": 0.21
},
"mutagenicit... | 5 | train | seen | Cn1c2c(c3ccc(-n4ccc(OCc5ccccc5)cc4=O)nc31)C1CCCN1CC2 | bbbp+drd2+plogp |
mumoinstruct:train:b403f0f7cd9a6a88 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalize... | <SMILES> CC(C)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 </SMILES> | {"source_smiles": "O=C(O)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1", "properties": {"plogp": {"source": 0.18, "target": 1.26, "change": 1.08}, "qed": {"source": 0.8, "target": 0.85, "change": 0.05}, "drd2": {"source": 0.05, "target": 0.44, "change": 0.39}, "bbbp": {"source": 0.44, "target": 0.68, "change": 0.24}, "... | bbbp+drd2+plogp | O=C(O)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | CC(C)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | {
"plogp": {
"source": 0.18,
"target": 1.26,
"change": 1.08
},
"qed": {
"source": 0.8,
"target": 0.85,
"change": 0.05
},
"drd2": {
"source": 0.05,
"target": 0.44,
"change": 0.39
},
"bbbp": {
"source": 0.44,
"target": 0.68,
"change": 0.24
},
"mutagenicity... | 1 | train | seen | CC(C)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | bbbp+drd2+plogp |
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