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:3e45855766ffd272 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1cc2c(s1)S(=O)(=O)CCC2O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> CCN(CC)C1CCS(=O)(=O)c2sc(S(N)(=O)=O)cc21 </SMILES> | {"source_smiles": "NS(=O)(=O)c1cc2c(s1)S(=O)(=O)CCC2O", "properties": {"plogp": {"source": -2.6, "target": -1.59, "change": 1.01}, "qed": {"source": 0.73, "target": 0.88, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.48, "target": 0.92, "change": 0.44}, "mutagenicity": {"s... | bbbp+plogp+qed | NS(=O)(=O)c1cc2c(s1)S(=O)(=O)CCC2O | CCN(CC)C1CCS(=O)(=O)c2sc(S(N)(=O)=O)cc21 | {
"plogp": {
"source": -2.6,
"target": -1.59,
"change": 1.01
},
"qed": {
"source": 0.73,
"target": 0.88,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.48,
"target": 0.92,
"change": 0.44
},
"mutagenicity": {
... | 2 | train | seen | CCN(CC)C1CCS(=O)(=O)c2sc(S(N)(=O)=O)cc21 | bbbp+plogp+qed |
mumoinstruct:train:f8d2f875f241d72d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+]1CCC(CNC(=O)C(=O)Nc2ccc(Cl)c(F)c2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> CCN1CCC(CNC(=O)C(=O)Nc2ccc(Cl)c(F)c2)CC1 </SMILES> | {"source_smiles": "C[NH+]1CCC(CNC(=O)C(=O)Nc2ccc(Cl)c(F)c2)CC1", "properties": {"plogp": {"source": -1.5, "target": 1.19, "change": 2.69}, "qed": {"source": 0.71, "target": 0.83, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.71, "target": 0.98, "change": 0.27}, "mutageni... | bbbp+plogp+qed | C[NH+]1CCC(CNC(=O)C(=O)Nc2ccc(Cl)c(F)c2)CC1 | CCN1CCC(CNC(=O)C(=O)Nc2ccc(Cl)c(F)c2)CC1 | {
"plogp": {
"source": -1.5,
"target": 1.19,
"change": 2.69
},
"qed": {
"source": 0.71,
"target": 0.83,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.71,
"target": 0.98,
"change": 0.27
},
"mutagenicity":... | 1 | train | seen | CCN1CCC(CNC(=O)C(=O)Nc2ccc(Cl)c(F)c2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:2f679ca6220ecbf5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)C1CCC(NC(=O)NCCc2coc(-c3ccc(F)cc3)n2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> O=C(NCCc1coc(-c2ccc(F)cc2)n1)NC1CC1 </SMILES> | {"source_smiles": "C[NH+](C)C1CCC(NC(=O)NCCc2coc(-c3ccc(F)cc3)n2)C1", "properties": {"plogp": {"source": -1.56, "target": 1.29, "change": 2.85}, "qed": {"source": 0.73, "target": 0.89, "change": 0.16}, "drd2": {"source": 0.02, "target": 0.0, "change": -0.02}, "bbbp": {"source": 0.71, "target": 0.98, "change": 0.27}, "m... | bbbp+plogp+qed | C[NH+](C)C1CCC(NC(=O)NCCc2coc(-c3ccc(F)cc3)n2)C1 | O=C(NCCc1coc(-c2ccc(F)cc2)n1)NC1CC1 | {
"plogp": {
"source": -1.56,
"target": 1.29,
"change": 2.85
},
"qed": {
"source": 0.73,
"target": 0.89,
"change": 0.16
},
"drd2": {
"source": 0.02,
"target": 0,
"change": -0.02
},
"bbbp": {
"source": 0.71,
"target": 0.98,
"change": 0.27
},
"mutagenicity... | 4 | train | seen | O=C(NCCc1coc(-c2ccc(F)cc2)n1)NC1CC1 | bbbp+plogp+qed |
mumoinstruct:train:23c81598a4b50663 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOC(=O)c1cnc2cc(CO)c(O)cc2c1O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only... | <SMILES> CCOC(=O)c1cnc2ccc(Br)cc2c1O </SMILES> | {"source_smiles": "CCOC(=O)c1cnc2cc(CO)c(O)cc2c1O", "properties": {"plogp": {"source": 0.05, "target": 1.51, "change": 1.46}, "qed": {"source": 0.72, "target": 0.87, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.32, "target": 0.89, "change": 0.57}, "mutagenicity": {"source... | bbbp+plogp+qed | CCOC(=O)c1cnc2cc(CO)c(O)cc2c1O | CCOC(=O)c1cnc2ccc(Br)cc2c1O | {
"plogp": {
"source": 0.05,
"target": 1.51,
"change": 1.46
},
"qed": {
"source": 0.72,
"target": 0.87,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.32,
"target": 0.89,
"change": 0.57
},
"mutagenicity": {
... | 5 | train | seen | CCOC(=O)c1cnc2ccc(Br)cc2c1O | bbbp+plogp+qed |
mumoinstruct:train:be9f53f3963a690a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(NC(=O)NC2CC[NH2+]CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> CCC(=O)N1CCC(NC(=O)Nc2ccc(OC)cc2)CC1 </SMILES> | {"source_smiles": "COc1ccc(NC(=O)NC2CC[NH2+]CC2)cc1", "properties": {"plogp": {"source": -1.03, "target": 1.47, "change": 2.5}, "qed": {"source": 0.73, "target": 0.9, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.76, "target": 0.97, "change": 0.21}, "mutagenicity": {"sourc... | bbbp+plogp+qed | COc1ccc(NC(=O)NC2CC[NH2+]CC2)cc1 | CCC(=O)N1CCC(NC(=O)Nc2ccc(OC)cc2)CC1 | {
"plogp": {
"source": -1.03,
"target": 1.47,
"change": 2.5
},
"qed": {
"source": 0.73,
"target": 0.9,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.76,
"target": 0.97,
"change": 0.21
},
"mutagenicity": {
... | 2 | train | seen | CCC(=O)N1CCC(NC(=O)Nc2ccc(OC)cc2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:6a8d537759131038 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(C(=O)Nc2cc(C(=O)O)cc(C(=O)O)c2)cc1OC </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> COc1ccc(C(=O)Nc2cccc(Br)c2)cc1OC </SMILES> | {"source_smiles": "COc1ccc(C(=O)Nc2cc(C(=O)O)cc(C(=O)O)c2)cc1OC", "properties": {"plogp": {"source": 1.6, "target": 2.87, "change": 1.27}, "qed": {"source": 0.73, "target": 0.93, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.34, "target": 0.96, "change": 0.62}, "mutagenicit... | bbbp+plogp+qed | COc1ccc(C(=O)Nc2cc(C(=O)O)cc(C(=O)O)c2)cc1OC | COc1ccc(C(=O)Nc2cccc(Br)c2)cc1OC | {
"plogp": {
"source": 1.6,
"target": 2.87,
"change": 1.27
},
"qed": {
"source": 0.73,
"target": 0.93,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.34,
"target": 0.96,
"change": 0.62
},
"mutagenicity": {
"... | 4 | train | seen | COc1ccc(C(=O)Nc2cccc(Br)c2)cc1OC | bbbp+plogp+qed |
mumoinstruct:train:27ef3a5b76b948b9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+](CC)CC(C)Nc1ccc([N+](=O)[O-])c(N)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> CC1CCCC(CC(C)Nc2ccc([N+](=O)[O-])c(N)n2)C1 </SMILES> | {"source_smiles": "CC[NH+](CC)CC(C)Nc1ccc([N+](=O)[O-])c(N)n1", "properties": {"plogp": {"source": -2.7, "target": 0.42, "change": 3.12}, "qed": {"source": 0.49, "target": 0.64, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.44, "target": 0.95, "change": 0.51}, "mutagenicit... | bbbp+plogp+qed | CC[NH+](CC)CC(C)Nc1ccc([N+](=O)[O-])c(N)n1 | CC1CCCC(CC(C)Nc2ccc([N+](=O)[O-])c(N)n2)C1 | {
"plogp": {
"source": -2.7,
"target": 0.42,
"change": 3.12
},
"qed": {
"source": 0.49,
"target": 0.64,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.44,
"target": 0.95,
"change": 0.51
},
"mutagenicity": {
... | 0 | train | seen | CC1CCCC(CC(C)Nc2ccc([N+](=O)[O-])c(N)n2)C1 | bbbp+plogp+qed |
mumoinstruct:train:ab2cb90aeaf8bdf8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(CC(=O)NCC[NH+](C)C)S(=O)(=O)c1cc(Cl)ccc1Cl </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CN(CC(=O)Nn1cnnc1)S(=O)(=O)c1cc(Cl)ccc1Cl </SMILES> | {"source_smiles": "CN(CC(=O)NCC[NH+](C)C)S(=O)(=O)c1cc(Cl)ccc1Cl", "properties": {"plogp": {"source": -1.69, "target": -0.38, "change": 1.31}, "qed": {"source": 0.7, "target": 0.85, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.23, "target": 0.51, "change": 0.28}, "mutagen... | bbbp+plogp+qed | CN(CC(=O)NCC[NH+](C)C)S(=O)(=O)c1cc(Cl)ccc1Cl | CN(CC(=O)Nn1cnnc1)S(=O)(=O)c1cc(Cl)ccc1Cl | {
"plogp": {
"source": -1.69,
"target": -0.38,
"change": 1.31
},
"qed": {
"source": 0.7,
"target": 0.85,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.23,
"target": 0.51,
"change": 0.28
},
"mutagenicity": {
... | 1 | train | seen | CN(CC(=O)Nn1cnnc1)S(=O)(=O)c1cc(Cl)ccc1Cl | bbbp+plogp+qed |
mumoinstruct:train:30ddba9b7792d3a8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(F)cc(CNC(=O)NCc2ccc(C[NH+](C)C)c(F)c2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> COc1cc(F)cc(CNC(=O)NCc2ccc(F)c(C)c2)c1 </SMILES> | {"source_smiles": "COc1cc(F)cc(CNC(=O)NCc2ccc(C[NH+](C)C)c(F)c2)c1", "properties": {"plogp": {"source": -0.22, "target": 2.04, "change": 2.26}, "qed": {"source": 0.7, "target": 0.89, "change": 0.19}, "drd2": {"source": 0.04, "target": 0.01, "change": -0.03}, "bbbp": {"source": 0.39, "target": 0.92, "change": 0.53}, "mu... | bbbp+plogp+qed | COc1cc(F)cc(CNC(=O)NCc2ccc(C[NH+](C)C)c(F)c2)c1 | COc1cc(F)cc(CNC(=O)NCc2ccc(F)c(C)c2)c1 | {
"plogp": {
"source": -0.22,
"target": 2.04,
"change": 2.26
},
"qed": {
"source": 0.7,
"target": 0.89,
"change": 0.19
},
"drd2": {
"source": 0.04,
"target": 0.01,
"change": -0.03
},
"bbbp": {
"source": 0.39,
"target": 0.92,
"change": 0.53
},
"mutagenici... | 0 | train | seen | COc1cc(F)cc(CNC(=O)NCc2ccc(F)c(C)c2)c1 | bbbp+plogp+qed |
mumoinstruct:train:ec67b123c10cde74 | 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 Penalized octanol-water partition coefficient (pena... | <SMILES> Cc1ccc2[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": -18.82, "change": 9.99}, "qed": {"source": 0.26, "target": 0.58, "change": 0.32}, "drd2": {"source": 0.04, "target": 0.91, "change": 0.87}, "bbbp": {"source": 0.... | bbbp+plogp+qed | Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 | Cc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -28.81,
"target": -18.82,
"change": 9.99
},
"qed": {
"source": 0.26,
"target": 0.58,
"change": 0.32
},
"drd2": {
"source": 0.04,
"target": 0.91,
"change": 0.87
},
"bbbp": {
"source": 0.57,
"target": 0.95,
"change": 0.38
},
"mutagen... | 0 | train | seen | Cc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | bbbp+plogp+qed |
mumoinstruct:train:ea0e931fd85d666a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)Oc1ccc(N2CCN(Cc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)CC2)cc1NC(=O)c1cnccn1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized l... | <SMILES> CC(C)Oc1ccc(N2CCN(Cc3ccc(Cl)cc3)CC2)cc1NC(=O)c1cnccn1 </SMILES> | {"source_smiles": "CC(C)Oc1ccc(N2CCN(Cc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)CC2)cc1NC(=O)c1cnccn1", "properties": {"plogp": {"source": 1.49, "target": 2.54, "change": 1.05}, "qed": {"source": 0.33, "target": 0.55, "change": 0.22}, "drd2": {"source": 0.01, "target": 0.41, "change": 0.4}, "bbbp": {"source": 0.35, "target"... | bbbp+plogp+qed | CC(C)Oc1ccc(N2CCN(Cc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)CC2)cc1NC(=O)c1cnccn1 | CC(C)Oc1ccc(N2CCN(Cc3ccc(Cl)cc3)CC2)cc1NC(=O)c1cnccn1 | {
"plogp": {
"source": 1.49,
"target": 2.54,
"change": 1.05
},
"qed": {
"source": 0.33,
"target": 0.55,
"change": 0.22
},
"drd2": {
"source": 0.01,
"target": 0.41,
"change": 0.4
},
"bbbp": {
"source": 0.35,
"target": 0.7,
"change": 0.35
},
"mutagenicity"... | 0 | train | seen | CC(C)Oc1ccc(N2CCN(Cc3ccc(Cl)cc3)CC2)cc1NC(=O)c1cnccn1 | bbbp+plogp+qed |
mumoinstruct:train:4b765965900a09e8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc(NC(=O)c2cnn3c2NC(=C2CC2)C=C3C(F)F)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> O=C(Nc1ccccc1F)c1cnn2c1NC(=C1CC1)C=C2C(F)F </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc(NC(=O)c2cnn3c2NC(=C2CC2)C=C3C(F)F)cc1", "properties": {"plogp": {"source": -0.05, "target": 1.03, "change": 1.08}, "qed": {"source": 0.72, "target": 0.89, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.65, "target": 0.96, "change": 0.31}, ... | bbbp+plogp+qed | NS(=O)(=O)c1ccc(NC(=O)c2cnn3c2NC(=C2CC2)C=C3C(F)F)cc1 | O=C(Nc1ccccc1F)c1cnn2c1NC(=C1CC1)C=C2C(F)F | {
"plogp": {
"source": -0.05,
"target": 1.03,
"change": 1.08
},
"qed": {
"source": 0.72,
"target": 0.89,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.65,
"target": 0.96,
"change": 0.31
},
"mutagenicity": {
... | 2 | train | seen | O=C(Nc1ccccc1F)c1cnn2c1NC(=C1CC1)C=C2C(F)F | bbbp+plogp+qed |
mumoinstruct:train:8b30641a77ebb682 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccccc1NC1=C(Cl)C(=O)N(c2ccc(S(N)(=O)=O)cc2)C1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> COc1ccccc1NC1=C(Cl)C(=O)N(c2ccccc2)C1=O </SMILES> | {"source_smiles": "COc1ccccc1NC1=C(Cl)C(=O)N(c2ccc(S(N)(=O)=O)cc2)C1=O", "properties": {"plogp": {"source": 0.77, "target": 2.0, "change": 1.23}, "qed": {"source": 0.73, "target": 0.88, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.74, "target": 0.95, "change": 0.21}, "mut... | bbbp+plogp+qed | COc1ccccc1NC1=C(Cl)C(=O)N(c2ccc(S(N)(=O)=O)cc2)C1=O | COc1ccccc1NC1=C(Cl)C(=O)N(c2ccccc2)C1=O | {
"plogp": {
"source": 0.77,
"target": 2,
"change": 1.23
},
"qed": {
"source": 0.73,
"target": 0.88,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.74,
"target": 0.95,
"change": 0.21
},
"mutagenicity": {
"s... | 4 | train | seen | COc1ccccc1NC1=C(Cl)C(=O)N(c2ccccc2)C1=O | bbbp+plogp+qed |
mumoinstruct:train:303c5919a279cf6a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2[nH]cc(CCN=C(N)N)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only ... | <SMILES> COc1ccc2[nH]cc(CCN(C)C)c2c1 </SMILES> | {"source_smiles": "COc1ccc2[nH]cc(CCN=C(N)N)c2c1", "properties": {"plogp": {"source": 0.17, "target": 1.37, "change": 1.2}, "qed": {"source": 0.54, "target": 0.85, "change": 0.31}, "drd2": {"source": 0.0, "target": 0.67, "change": 0.67}, "bbbp": {"source": 0.65, "target": 0.98, "change": 0.33}, "mutagenicity": {"source... | bbbp+plogp+qed | COc1ccc2[nH]cc(CCN=C(N)N)c2c1 | COc1ccc2[nH]cc(CCN(C)C)c2c1 | {
"plogp": {
"source": 0.17,
"target": 1.37,
"change": 1.2
},
"qed": {
"source": 0.54,
"target": 0.85,
"change": 0.31
},
"drd2": {
"source": 0,
"target": 0.67,
"change": 0.67
},
"bbbp": {
"source": 0.65,
"target": 0.98,
"change": 0.33
},
"mutagenicity": ... | 0 | train | seen | COc1ccc2[nH]cc(CCN(C)C)c2c1 | bbbp+plogp+qed |
mumoinstruct:train:5c323bcd664ba0d1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC12CCC3c4ccc(=N)c(O)cc4CCC3C1CCC2O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should... | <SMILES> CC12CCC3c4ccc(OS(N)(=O)=O)cc4CCC3C1CCC2O </SMILES> | {"source_smiles": "CC12CCC3c4ccc(=N)c(O)cc4CCC3C1CCC2O", "properties": {"plogp": {"source": -4.06, "target": -0.69, "change": 3.37}, "qed": {"source": 0.69, "target": 0.86, "change": 0.17}, "drd2": {"source": 0.26, "target": 0.0, "change": -0.26}, "bbbp": {"source": 0.46, "target": 0.8, "change": 0.34}, "mutagenicity":... | bbbp+plogp+qed | CC12CCC3c4ccc(=N)c(O)cc4CCC3C1CCC2O | CC12CCC3c4ccc(OS(N)(=O)=O)cc4CCC3C1CCC2O | {
"plogp": {
"source": -4.06,
"target": -0.69,
"change": 3.37
},
"qed": {
"source": 0.69,
"target": 0.86,
"change": 0.17
},
"drd2": {
"source": 0.26,
"target": 0,
"change": -0.26
},
"bbbp": {
"source": 0.46,
"target": 0.8,
"change": 0.34
},
"mutagenicity... | 0 | train | seen | CC12CCC3c4ccc(OS(N)(=O)=O)cc4CCC3C1CCC2O | bbbp+plogp+qed |
mumoinstruct:train:1a608f01efd255c7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC[NH+]1CCC(NC(=O)NCCC(=O)N(C)C)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> CN(C)C(=O)CCNC(=O)NC1CCC(C)(C)CC1 </SMILES> | {"source_smiles": "CCC[NH+]1CCC(NC(=O)NCCC(=O)N(C)C)CC1", "properties": {"plogp": {"source": -2.87, "target": 0.52, "change": 3.39}, "qed": {"source": 0.6, "target": 0.82, "change": 0.22}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.57, "target": 0.99, "change": 0.42}, "mutagenicity": {"... | bbbp+plogp+qed | CCC[NH+]1CCC(NC(=O)NCCC(=O)N(C)C)CC1 | CN(C)C(=O)CCNC(=O)NC1CCC(C)(C)CC1 | {
"plogp": {
"source": -2.87,
"target": 0.52,
"change": 3.39
},
"qed": {
"source": 0.6,
"target": 0.82,
"change": 0.22
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.57,
"target": 0.99,
"change": 0.42
},
"mutagenicity": {
... | 1 | train | seen | CN(C)C(=O)CCNC(=O)NC1CCC(C)(C)CC1 | bbbp+plogp+qed |
mumoinstruct:train:cf99a1cdb1edebb8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1ccc(NC(=O)C2C3CCC(O3)C2C(=O)O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> CC(C)(C)c1ccc(NC(=O)C2C3CCC(O3)C2C(=O)O)cc1 </SMILES> | {"source_smiles": "O=C(O)c1ccc(NC(=O)C2C3CCC(O3)C2C(=O)O)cc1", "properties": {"plogp": {"source": -1.71, "target": -0.69, "change": 1.02}, "qed": {"source": 0.77, "target": 0.9, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.45, "target": 0.79, "change": 0.34}, "mutagenicit... | bbbp+plogp+qed | O=C(O)c1ccc(NC(=O)C2C3CCC(O3)C2C(=O)O)cc1 | CC(C)(C)c1ccc(NC(=O)C2C3CCC(O3)C2C(=O)O)cc1 | {
"plogp": {
"source": -1.71,
"target": -0.69,
"change": 1.02
},
"qed": {
"source": 0.77,
"target": 0.9,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.45,
"target": 0.79,
"change": 0.34
},
"mutagenicity": {
... | 4 | train | seen | CC(C)(C)c1ccc(NC(=O)C2C3CCC(O3)C2C(=O)O)cc1 | bbbp+plogp+qed |
mumoinstruct:train:de2fa302b75b6948 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)C(=O)COc1ccccc1CN1CCN(C(=O)C2CCC[NH+]2C)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> Cc1cccc(Oc2ccccc2CN2CCN(C(=O)C3CCC[NH+]3C)CC2)c1C </SMILES> | {"source_smiles": "CN(C)C(=O)COc1ccccc1CN1CCN(C(=O)C2CCC[NH+]2C)CC1", "properties": {"plogp": {"source": -2.81, "target": -0.66, "change": 2.15}, "qed": {"source": 0.71, "target": 0.83, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.03, "change": 0.03}, "bbbp": {"source": 0.51, "target": 0.72, "change": 0.21}, "m... | bbbp+plogp+qed | CN(C)C(=O)COc1ccccc1CN1CCN(C(=O)C2CCC[NH+]2C)CC1 | Cc1cccc(Oc2ccccc2CN2CCN(C(=O)C3CCC[NH+]3C)CC2)c1C | {
"plogp": {
"source": -2.81,
"target": -0.66,
"change": 2.15
},
"qed": {
"source": 0.71,
"target": 0.83,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0.03,
"change": 0.03
},
"bbbp": {
"source": 0.51,
"target": 0.72,
"change": 0.21
},
"mutagenicity... | 0 | train | seen | Cc1cccc(Oc2ccccc2CN2CCN(C(=O)C3CCC[NH+]3C)CC2)c1C | bbbp+plogp+qed |
mumoinstruct:train:addb4d9f7dcfbc12 | 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 Penalized octanol-water partition coefficient (penalized logP) a... | <SMILES> O=C(CBr)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </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": -20.51, "change": 1.5}, "qed": {"source": 0.25, "target": 0.59, "change": 0.34}, "drd2": {"source": 0.02, "target": 0.5, "change": 0.48}, "bbbp": {"source": 0.5, "target": 0.... | bbbp+plogp+qed | COC(=O)CC(SCC(N)C(=O)O)C(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | O=C(CBr)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -22.01,
"target": -20.51,
"change": 1.5
},
"qed": {
"source": 0.25,
"target": 0.59,
"change": 0.34
},
"drd2": {
"source": 0.02,
"target": 0.5,
"change": 0.48
},
"bbbp": {
"source": 0.5,
"target": 0.91,
"change": 0.41
},
"mutagenici... | 0 | train | seen | O=C(CBr)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | bbbp+plogp+qed |
mumoinstruct:train:4eb444188731009f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCN1CC[NH+](CC(C)CNC(=O)N2CCCC2C[NH+]2CCCC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CCC1CCCCN1C(=O)NCC(C)C[NH+]1CCN(CC)CC1 </SMILES> | {"source_smiles": "CCN1CC[NH+](CC(C)CNC(=O)N2CCCC2C[NH+]2CCCC2)CC1", "properties": {"plogp": {"source": -5.22, "target": -2.48, "change": 2.74}, "qed": {"source": 0.52, "target": 0.76, "change": 0.24}, "drd2": {"source": 0.02, "target": 0.01, "change": -0.01}, "bbbp": {"source": 0.27, "target": 0.81, "change": 0.54}, "... | bbbp+plogp+qed | CCN1CC[NH+](CC(C)CNC(=O)N2CCCC2C[NH+]2CCCC2)CC1 | CCC1CCCCN1C(=O)NCC(C)C[NH+]1CCN(CC)CC1 | {
"plogp": {
"source": -5.22,
"target": -2.48,
"change": 2.74
},
"qed": {
"source": 0.52,
"target": 0.76,
"change": 0.24
},
"drd2": {
"source": 0.02,
"target": 0.01,
"change": -0.01
},
"bbbp": {
"source": 0.27,
"target": 0.81,
"change": 0.54
},
"mutageni... | 0 | train | seen | CCC1CCCCN1C(=O)NCC(C)C[NH+]1CCN(CC)CC1 | bbbp+plogp+qed |
mumoinstruct:train:0fd451d4c1175d43 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(CN1CCOCC1)[NH+]1CCC(OCC[NH+]2CCCC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> COC1CC[NH+](C(C)CN2CCOCC2)CC1 </SMILES> | {"source_smiles": "CC(CN1CCOCC1)[NH+]1CCC(OCC[NH+]2CCCC2)CC1", "properties": {"plogp": {"source": -5.22, "target": -3.43, "change": 1.79}, "qed": {"source": 0.59, "target": 0.71, "change": 0.12}, "drd2": {"source": 0.02, "target": 0.01, "change": -0.01}, "bbbp": {"source": 0.24, "target": 0.67, "change": 0.43}, "mutage... | bbbp+plogp+qed | CC(CN1CCOCC1)[NH+]1CCC(OCC[NH+]2CCCC2)CC1 | COC1CC[NH+](C(C)CN2CCOCC2)CC1 | {
"plogp": {
"source": -5.22,
"target": -3.43,
"change": 1.79
},
"qed": {
"source": 0.59,
"target": 0.71,
"change": 0.12
},
"drd2": {
"source": 0.02,
"target": 0.01,
"change": -0.01
},
"bbbp": {
"source": 0.24,
"target": 0.67,
"change": 0.43
},
"mutageni... | 2 | train | seen | COC1CC[NH+](C(C)CN2CCOCC2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:cc70049b084e9640 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(OC6OC(C(N)=O)C(O)C(O)C6O)c4OC2C(O)C=CC3C1C5 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase ... | <SMILES> Cc1ccc2c3c1OC1C(O)C=CC4C(C2)N(C)CCC341 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(OC6OC(C(N)=O)C(O)C(O)C6O)c4OC2C(O)C=CC3C1C5", "properties": {"plogp": {"source": -30.78, "target": -27.41, "change": 3.37}, "qed": {"source": 0.33, "target": 0.74, "change": 0.41}, "drd2": {"source": 0.02, "target": 0.36, "change": 0.34}, "bbbp": {"source": 0.55, "target": 0.99, "chan... | bbbp+plogp+qed | CN1CCC23c4c5ccc(OC6OC(C(N)=O)C(O)C(O)C6O)c4OC2C(O)C=CC3C1C5 | Cc1ccc2c3c1OC1C(O)C=CC4C(C2)N(C)CCC341 | {
"plogp": {
"source": -30.78,
"target": -27.41,
"change": 3.37
},
"qed": {
"source": 0.33,
"target": 0.74,
"change": 0.41
},
"drd2": {
"source": 0.02,
"target": 0.36,
"change": 0.34
},
"bbbp": {
"source": 0.55,
"target": 0.99,
"change": 0.44
},
"mutagen... | 5 | train | seen | Cc1ccc2c3c1OC1C(O)C=CC4C(C2)N(C)CCC341 | bbbp+plogp+qed |
mumoinstruct:train:c32df3f55b41c6af | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCC1CCC(C(=O)[O-])O1)c1ccc(CO)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> CC(C)c1ccc(C(=O)NCC2CCC(C(=O)[O-])O2)cc1 </SMILES> | {"source_smiles": "O=C(NCC1CCC(C(=O)[O-])O1)c1ccc(CO)cc1", "properties": {"plogp": {"source": -2.33, "target": -1.15, "change": 1.18}, "qed": {"source": 0.73, "target": 0.87, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.5, "target": 0.78, "change": 0.28}, "mutagenicity": ... | bbbp+plogp+qed | O=C(NCC1CCC(C(=O)[O-])O1)c1ccc(CO)cc1 | CC(C)c1ccc(C(=O)NCC2CCC(C(=O)[O-])O2)cc1 | {
"plogp": {
"source": -2.33,
"target": -1.15,
"change": 1.18
},
"qed": {
"source": 0.73,
"target": 0.87,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.5,
"target": 0.78,
"change": 0.28
},
"mutagenicity": {
... | 1 | train | seen | CC(C)c1ccc(C(=O)NCC2CCC(C(=O)[O-])O2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:5e2ef2d452c2e0a0 | 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 Penalized octanol-water partition coefficient (penalized logP) a... | <SMILES> CN(C)c1ccc2[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": -19.11, "change": 1.38}, "qed": {"source": 0.21, "target": 0.56, "change": 0.35}, "drd2": {"source": 0.49, "target": 0.91, "change": 0.42}, "bbbp": {"source": 0.74, "target":... | bbbp+plogp+qed | N=C(N)N=C(N)Nc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | CN(C)c1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -20.49,
"target": -19.11,
"change": 1.38
},
"qed": {
"source": 0.21,
"target": 0.56,
"change": 0.35
},
"drd2": {
"source": 0.49,
"target": 0.91,
"change": 0.42
},
"bbbp": {
"source": 0.74,
"target": 0.97,
"change": 0.23
},
"mutagen... | 5 | train | seen | CN(C)c1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | bbbp+plogp+qed |
mumoinstruct:train:1338f48f2e35c224 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+]1CCN(CCNC(=O)C2CCCN(c3nn4c(=O)cc(C)nc4s3)C2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> Cc1cc(C)cc(NC(=O)C2CCCN(c3nn4c(=O)cc(C)nc4s3)C2)c1 </SMILES> | {"source_smiles": "CC[NH+]1CCN(CCNC(=O)C2CCCN(c3nn4c(=O)cc(C)nc4s3)C2)CC1", "properties": {"plogp": {"source": -3.34, "target": 0.65, "change": 3.99}, "qed": {"source": 0.61, "target": 0.74, "change": 0.13}, "drd2": {"source": 0.02, "target": 0.0, "change": -0.02}, "bbbp": {"source": 0.46, "target": 0.92, "change": 0.4... | bbbp+plogp+qed | CC[NH+]1CCN(CCNC(=O)C2CCCN(c3nn4c(=O)cc(C)nc4s3)C2)CC1 | Cc1cc(C)cc(NC(=O)C2CCCN(c3nn4c(=O)cc(C)nc4s3)C2)c1 | {
"plogp": {
"source": -3.34,
"target": 0.65,
"change": 3.99
},
"qed": {
"source": 0.61,
"target": 0.74,
"change": 0.13
},
"drd2": {
"source": 0.02,
"target": 0,
"change": -0.02
},
"bbbp": {
"source": 0.46,
"target": 0.92,
"change": 0.46
},
"mutagenicity... | 4 | train | seen | Cc1cc(C)cc(NC(=O)C2CCCN(c3nn4c(=O)cc(C)nc4s3)C2)c1 | bbbp+plogp+qed |
mumoinstruct:train:3ec18e14815ce65b | 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 Penalized octanol-water partition coefficient (penalized logP) ... | <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+plogp+qed | 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... | 1 | train | seen | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2c(F)cccc12 | bbbp+plogp+qed |
mumoinstruct:train:4ed35d4c07ff5d7c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CC(=O)Nc1cccnc1)Nc1cccnc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only ... | <SMILES> O=C(Cc1c(Cl)cccc1Cl)Nc1cccnc1 </SMILES> | {"source_smiles": "O=C(CC(=O)Nc1cccnc1)Nc1cccnc1", "properties": {"plogp": {"source": 0.82, "target": 2.44, "change": 1.62}, "qed": {"source": 0.81, "target": 0.93, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.74, "target": 0.95, "change": 0.21}, "mutagenicity": {"source"... | bbbp+plogp+qed | O=C(CC(=O)Nc1cccnc1)Nc1cccnc1 | O=C(Cc1c(Cl)cccc1Cl)Nc1cccnc1 | {
"plogp": {
"source": 0.82,
"target": 2.44,
"change": 1.62
},
"qed": {
"source": 0.81,
"target": 0.93,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.74,
"target": 0.95,
"change": 0.21
},
"mutagenicity": {
... | 0 | train | seen | O=C(Cc1c(Cl)cccc1Cl)Nc1cccnc1 | bbbp+plogp+qed |
mumoinstruct:train:e74951f9bb477301 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CC(=O)N4)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> COc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CS4)CC2)cc1 </SMILES> | {"source_smiles": "COc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CC(=O)N4)CC2)cc1", "properties": {"plogp": {"source": -3.12, "target": 0.96, "change": 4.08}, "qed": {"source": 0.71, "target": 0.82, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.24, "target": 0.52, "change": 0.28... | bbbp+plogp+qed | COc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CC(=O)N4)CC2)cc1 | COc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CS4)CC2)cc1 | {
"plogp": {
"source": -3.12,
"target": 0.96,
"change": 4.08
},
"qed": {
"source": 0.71,
"target": 0.82,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.24,
"target": 0.52,
"change": 0.28
},
"mutagenicity": {
... | 5 | train | seen | COc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CS4)CC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:378f19f2efbed1e6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(S(=O)(=O)NC(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> Cc1ccc(S(=O)(=O)NC(=O)NCc2ccccc2)cc1 </SMILES> | {"source_smiles": "Cc1ccc(S(=O)(=O)NC(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1", "properties": {"plogp": {"source": 0.37, "target": 1.65, "change": 1.28}, "qed": {"source": 0.7, "target": 0.91, "change": 0.21}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.38, "target": 0.67, "change": 0.29}, "mutage... | bbbp+plogp+qed | Cc1ccc(S(=O)(=O)NC(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1 | Cc1ccc(S(=O)(=O)NC(=O)NCc2ccccc2)cc1 | {
"plogp": {
"source": 0.37,
"target": 1.65,
"change": 1.28
},
"qed": {
"source": 0.7,
"target": 0.91,
"change": 0.21
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.38,
"target": 0.67,
"change": 0.29
},
"mutagenicity": {
... | 1 | train | seen | Cc1ccc(S(=O)(=O)NC(=O)NCc2ccccc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:fe2614a5bece3b0f | 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(CO)C3)cc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(C(N)=O)CC3)cc21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(CO)C3)cc21", "properties": {"plogp": {"source": -1.16, "target": 0.34, "change": 1.5}, "qed": {"source": 0.75, "target": 0.86, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.12, "target": 0.68, "change": 0.56}, "mutag... | bbbp+plogp+qed | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(CO)C3)cc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(C(N)=O)CC3)cc21 | {
"plogp": {
"source": -1.16,
"target": 0.34,
"change": 1.5
},
"qed": {
"source": 0.75,
"target": 0.86,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.12,
"target": 0.68,
"change": 0.56
},
"mutagenicity"... | 5 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(C(N)=O)CC3)cc21 | bbbp+plogp+qed |
mumoinstruct:train:790229d3116deb6b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)N1CCN(c2ccccn2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> O=C(c1cc(Cl)ccc1Cl)N1CCN(c2ccccn2)CC1 </SMILES> | {"source_smiles": "O=C(c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)N1CCN(c2ccccn2)CC1", "properties": {"plogp": {"source": 0.71, "target": 2.26, "change": 1.55}, "qed": {"source": 0.7, "target": 0.84, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.78, "target": 0.99, "change": 0.21}, "mu... | bbbp+plogp+qed | O=C(c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)N1CCN(c2ccccn2)CC1 | O=C(c1cc(Cl)ccc1Cl)N1CCN(c2ccccn2)CC1 | {
"plogp": {
"source": 0.71,
"target": 2.26,
"change": 1.55
},
"qed": {
"source": 0.7,
"target": 0.84,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.78,
"target": 0.99,
"change": 0.21
},
"mutagenicity": {
... | 5 | train | seen | O=C(c1cc(Cl)ccc1Cl)N1CCN(c2ccccn2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:a5a7234a124179d0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Nc1cnn(CC[NH+]2CCCCC2)c1)Nc1ccc(F)cc1F </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> CCn1cc(NC(=O)Nc2ccc(F)cc2F)cn1 </SMILES> | {"source_smiles": "O=C(Nc1cnn(CC[NH+]2CCCCC2)c1)Nc1ccc(F)cc1F", "properties": {"plogp": {"source": -0.64, "target": 1.67, "change": 2.31}, "qed": {"source": 0.77, "target": 0.9, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.6, "target": 0.96, "change": 0.36}, "mutagenicity... | bbbp+plogp+qed | O=C(Nc1cnn(CC[NH+]2CCCCC2)c1)Nc1ccc(F)cc1F | CCn1cc(NC(=O)Nc2ccc(F)cc2F)cn1 | {
"plogp": {
"source": -0.64,
"target": 1.67,
"change": 2.31
},
"qed": {
"source": 0.77,
"target": 0.9,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.6,
"target": 0.96,
"change": 0.36
},
"mutagenicity": {
... | 4 | train | seen | CCn1cc(NC(=O)Nc2ccc(F)cc2F)cn1 | bbbp+plogp+qed |
mumoinstruct:train:d0caff8a9bc8029c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1c(CCC(=O)N2CCCC(O)(C[NH+](C)C)C2)nc2cccnc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> CCC1(O)CCCN(C(=O)CCc2nc3cccnc3n2C)C1 </SMILES> | {"source_smiles": "Cn1c(CCC(=O)N2CCCC(O)(C[NH+](C)C)C2)nc2cccnc21", "properties": {"plogp": {"source": -2.84, "target": -0.36, "change": 2.48}, "qed": {"source": 0.76, "target": 0.93, "change": 0.17}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.29, "target": 0.95, "change": 0.66}, "mut... | bbbp+plogp+qed | Cn1c(CCC(=O)N2CCCC(O)(C[NH+](C)C)C2)nc2cccnc21 | CCC1(O)CCCN(C(=O)CCc2nc3cccnc3n2C)C1 | {
"plogp": {
"source": -2.84,
"target": -0.36,
"change": 2.48
},
"qed": {
"source": 0.76,
"target": 0.93,
"change": 0.17
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.29,
"target": 0.95,
"change": 0.66
},
"mutagenicity... | 4 | train | seen | CCC1(O)CCCN(C(=O)CCc2nc3cccnc3n2C)C1 | bbbp+plogp+qed |
mumoinstruct:train:dd8620369f2b464c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c(c1)OC(C1=NCCN1)CO2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only co... | <SMILES> c1ccc(-c2ccc3c(c2)OCC(C2=NCCN2)O3)cc1 </SMILES> | {"source_smiles": "Oc1ccc2c(c1)OC(C1=NCCN1)CO2", "properties": {"plogp": {"source": -1.47, "target": 0.42, "change": 1.89}, "qed": {"source": 0.72, "target": 0.92, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.72, "target": 0.96, "change": 0.24}, "mutagenicity": {"source": ... | bbbp+plogp+qed | Oc1ccc2c(c1)OC(C1=NCCN1)CO2 | c1ccc(-c2ccc3c(c2)OCC(C2=NCCN2)O3)cc1 | {
"plogp": {
"source": -1.47,
"target": 0.42,
"change": 1.89
},
"qed": {
"source": 0.72,
"target": 0.92,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.72,
"target": 0.96,
"change": 0.24
},
"mutagenicity": {
... | 4 | train | seen | c1ccc(-c2ccc3c(c2)OCC(C2=NCCN2)O3)cc1 | bbbp+plogp+qed |
mumoinstruct:train:a02c24e19d13d95f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC1CN(c2nc(N)c(C(=O)NCCO)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and incr... | <SMILES> CCC1CN(c2nc(N)c(C(=O)NCCO)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1 </SMILES> | {"source_smiles": "CCC1CN(c2nc(N)c(C(=O)NCCO)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1", "properties": {"plogp": {"source": -1.2, "target": 0.12, "change": 1.32}, "qed": {"source": 0.36, "target": 0.47, "change": 0.11}, "drd2": {"source": 0.2, "target": 0.67, "change": 0.47}, "bbbp": {"source": 0.47, "target": 0.88, "chan... | bbbp+plogp+qed | CCC1CN(c2nc(N)c(C(=O)NCCO)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1 | CCC1CN(c2nc(N)c(C(=O)NCCO)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1 | {
"plogp": {
"source": -1.2,
"target": 0.12,
"change": 1.32
},
"qed": {
"source": 0.36,
"target": 0.47,
"change": 0.11
},
"drd2": {
"source": 0.2,
"target": 0.67,
"change": 0.47
},
"bbbp": {
"source": 0.47,
"target": 0.88,
"change": 0.41
},
"mutagenicity... | 5 | train | seen | CCC1CN(c2nc(N)c(C(=O)NCCO)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:ea1f34491d9f7d5d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)C1CCC(NC(=O)NCC(CCO)c2ccccc2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> O=C(NCC(CCO)c1ccccc1)NC1CCCC1 </SMILES> | {"source_smiles": "C[NH+](C)C1CCC(NC(=O)NCC(CCO)c2ccccc2)C1", "properties": {"plogp": {"source": -2.43, "target": 0.79, "change": 3.22}, "qed": {"source": 0.59, "target": 0.75, "change": 0.16}, "drd2": {"source": 0.02, "target": 0.01, "change": -0.01}, "bbbp": {"source": 0.54, "target": 0.98, "change": 0.44}, "mutageni... | bbbp+plogp+qed | C[NH+](C)C1CCC(NC(=O)NCC(CCO)c2ccccc2)C1 | O=C(NCC(CCO)c1ccccc1)NC1CCCC1 | {
"plogp": {
"source": -2.43,
"target": 0.79,
"change": 3.22
},
"qed": {
"source": 0.59,
"target": 0.75,
"change": 0.16
},
"drd2": {
"source": 0.02,
"target": 0.01,
"change": -0.01
},
"bbbp": {
"source": 0.54,
"target": 0.98,
"change": 0.44
},
"mutagenic... | 1 | train | seen | O=C(NCC(CCO)c1ccccc1)NC1CCCC1 | bbbp+plogp+qed |
mumoinstruct:train:39f1d45c5c90b7f2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#Cc1cccnc1N1CCN(C(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CC(C)c1ccc(NC(=O)N2CCN(c3ncccc3C#N)CC2)cc1 </SMILES> | {"source_smiles": "N#Cc1cccnc1N1CCN(C(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1", "properties": {"plogp": {"source": 0.15, "target": 1.98, "change": 1.83}, "qed": {"source": 0.81, "target": 0.92, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.61, "target": 0.92, "change": 0.31}, "mutage... | bbbp+plogp+qed | N#Cc1cccnc1N1CCN(C(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1 | CC(C)c1ccc(NC(=O)N2CCN(c3ncccc3C#N)CC2)cc1 | {
"plogp": {
"source": 0.15,
"target": 1.98,
"change": 1.83
},
"qed": {
"source": 0.81,
"target": 0.92,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.61,
"target": 0.92,
"change": 0.31
},
"mutagenicity": {
... | 5 | train | seen | CC(C)c1ccc(NC(=O)N2CCN(c3ncccc3C#N)CC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:6bb8e624ab011851 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)CNC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> O=C(Nc1ccccc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 </SMILES> | {"source_smiles": "O=C(O)CNC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1", "properties": {"plogp": {"source": -0.46, "target": 1.47, "change": 1.93}, "qed": {"source": 0.75, "target": 0.92, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.42, "target": 0.91, "change": 0.49}, "mutagenicity... | bbbp+plogp+qed | O=C(O)CNC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 | O=C(Nc1ccccc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 | {
"plogp": {
"source": -0.46,
"target": 1.47,
"change": 1.93
},
"qed": {
"source": 0.75,
"target": 0.92,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.42,
"target": 0.91,
"change": 0.49
},
"mutagenicity": {
... | 0 | train | seen | O=C(Nc1ccccc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:032b228e214d1d88 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccccc1C(=O)NNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccccc1Cl </SMILES> | {"source_smiles": "Cc1ccccc1C(=O)NNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C", "properties": {"plogp": {"source": 0.59, "target": 1.85, "change": 1.26}, "qed": {"source": 0.73, "target": 0.86, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.41, "target": 0.92, "change": 0.51}, "muta... | bbbp+plogp+qed | Cc1ccccc1C(=O)NNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C | Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccccc1Cl | {
"plogp": {
"source": 0.59,
"target": 1.85,
"change": 1.26
},
"qed": {
"source": 0.73,
"target": 0.86,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.41,
"target": 0.92,
"change": 0.51
},
"mutagenicity": {
... | 1 | train | seen | Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccccc1Cl | bbbp+plogp+qed |
mumoinstruct:train:6d5dd7559a5f3125 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C([O-])COc1ccc(S(=O)(=O)NCC2CCCO2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> O=S(=O)(NCC1CCCO1)c1ccc(Oc2ccccc2)cc1 </SMILES> | {"source_smiles": "O=C([O-])COc1ccc(S(=O)(=O)NCC2CCCO2)cc1", "properties": {"plogp": {"source": -1.85, "target": 1.42, "change": 3.27}, "qed": {"source": 0.71, "target": 0.88, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.56, "target": 0.86, "change": 0.3}, "mutagenicity":... | bbbp+plogp+qed | O=C([O-])COc1ccc(S(=O)(=O)NCC2CCCO2)cc1 | O=S(=O)(NCC1CCCO1)c1ccc(Oc2ccccc2)cc1 | {
"plogp": {
"source": -1.85,
"target": 1.42,
"change": 3.27
},
"qed": {
"source": 0.71,
"target": 0.88,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.56,
"target": 0.86,
"change": 0.3
},
"mutagenicity": {
... | 0 | train | seen | O=S(=O)(NCC1CCCO1)c1ccc(Oc2ccccc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:4e85da3911355674 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(O)c4OC2C(=NN=C2CCC4(O)C6Cc7ccc(O)c8c7C4(CCN6C)C2O8)CCC3(O)C1C5 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized ... | <SMILES> CN1C(=O)CCC2=C1C1Oc3c(O)ccc4c3C13CCN(C)C(C4)C3(O)C2 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(O)c4OC2C(=NN=C2CCC4(O)C6Cc7ccc(O)c8c7C4(CCN6C)C2O8)CCC3(O)C1C5", "properties": {"plogp": {"source": -29.19, "target": -21.13, "change": 8.06}, "qed": {"source": 0.37, "target": 0.72, "change": 0.35}, "drd2": {"source": 0.03, "target": 0.26, "change": 0.23}, "bbbp": {"source": 0.55, "t... | bbbp+plogp+qed | CN1CCC23c4c5ccc(O)c4OC2C(=NN=C2CCC4(O)C6Cc7ccc(O)c8c7C4(CCN6C)C2O8)CCC3(O)C1C5 | CN1C(=O)CCC2=C1C1Oc3c(O)ccc4c3C13CCN(C)C(C4)C3(O)C2 | {
"plogp": {
"source": -29.19,
"target": -21.13,
"change": 8.06
},
"qed": {
"source": 0.37,
"target": 0.72,
"change": 0.35
},
"drd2": {
"source": 0.03,
"target": 0.26,
"change": 0.23
},
"bbbp": {
"source": 0.55,
"target": 0.95,
"change": 0.4
},
"mutageni... | 0 | train | seen | CN1C(=O)CCC2=C1C1Oc3c(O)ccc4c3C13CCN(C)C(C4)C3(O)C2 | bbbp+plogp+qed |
mumoinstruct:train:8992ca47cc3165d1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2c(cc1OC1OC(CO)C(O)C(O)C1O)CCN1CC=C3C=CC(OC)CC321 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> COc1cc2c(cc1O)C13CC(OC)C=CC1=CCN3CC2 </SMILES> | {"source_smiles": "COc1cc2c(cc1OC1OC(CO)C(O)C(O)C1O)CCN1CC=C3C=CC(OC)CC321", "properties": {"plogp": {"source": -4.24, "target": -1.68, "change": 2.56}, "qed": {"source": 0.47, "target": 0.91, "change": 0.44}, "drd2": {"source": 0.02, "target": 0.39, "change": 0.37}, "bbbp": {"source": 0.55, "target": 0.98, "change": 0... | bbbp+plogp+qed | COc1cc2c(cc1OC1OC(CO)C(O)C(O)C1O)CCN1CC=C3C=CC(OC)CC321 | COc1cc2c(cc1O)C13CC(OC)C=CC1=CCN3CC2 | {
"plogp": {
"source": -4.24,
"target": -1.68,
"change": 2.56
},
"qed": {
"source": 0.47,
"target": 0.91,
"change": 0.44
},
"drd2": {
"source": 0.02,
"target": 0.39,
"change": 0.37
},
"bbbp": {
"source": 0.55,
"target": 0.98,
"change": 0.43
},
"mutagenic... | 5 | train | seen | COc1cc2c(cc1O)C13CC(OC)C=CC1=CCN3CC2 | bbbp+plogp+qed |
mumoinstruct:train:a9bb1b472d22a625 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCN(C(=O)c2ccc[nH]2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> O=C(CCc1ccccc1)N1CCN(C(=O)c2ccc[nH]2)CC1 </SMILES> | {"source_smiles": "O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCN(C(=O)c2ccc[nH]2)CC1", "properties": {"plogp": {"source": 0.01, "target": 1.06, "change": 1.05}, "qed": {"source": 0.71, "target": 0.94, "change": 0.23}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.57, "target": 0.93, "change": 0.36}, "... | bbbp+plogp+qed | O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCN(C(=O)c2ccc[nH]2)CC1 | O=C(CCc1ccccc1)N1CCN(C(=O)c2ccc[nH]2)CC1 | {
"plogp": {
"source": 0.01,
"target": 1.06,
"change": 1.05
},
"qed": {
"source": 0.71,
"target": 0.94,
"change": 0.23
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.57,
"target": 0.93,
"change": 0.36
},
"mutagenicity": {
... | 4 | train | seen | O=C(CCc1ccccc1)N1CCN(C(=O)c2ccc[nH]2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:33cef883f859c87b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)C(Nc1cc(C#N)ccn1)C(=O)[O-] </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should onl... | <SMILES> Cc1cccc(NC(=O)C(Nc2cc(C#N)ccn2)C(C)C)c1 </SMILES> | {"source_smiles": "CC(C)C(Nc1cc(C#N)ccn1)C(=O)[O-]", "properties": {"plogp": {"source": -1.82, "target": 1.3, "change": 3.12}, "qed": {"source": 0.78, "target": 0.89, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.55, "target": 0.82, "change": 0.27}, "mutagenicity": {"sourc... | bbbp+plogp+qed | CC(C)C(Nc1cc(C#N)ccn1)C(=O)[O-] | Cc1cccc(NC(=O)C(Nc2cc(C#N)ccn2)C(C)C)c1 | {
"plogp": {
"source": -1.82,
"target": 1.3,
"change": 3.12
},
"qed": {
"source": 0.78,
"target": 0.89,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.55,
"target": 0.82,
"change": 0.27
},
"mutagenicity": {
... | 0 | train | seen | Cc1cccc(NC(=O)C(Nc2cc(C#N)ccn2)C(C)C)c1 | bbbp+plogp+qed |
mumoinstruct:train:a394a94dc8655474 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1nn(C)cc1C(C)NC(=O)NC1CC[NH+](CC2CC2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> CCC1CCCC(NC(=O)NC(C)c2cn(C)nc2C)C1 </SMILES> | {"source_smiles": "Cc1nn(C)cc1C(C)NC(=O)NC1CC[NH+](CC2CC2)C1", "properties": {"plogp": {"source": -3.35, "target": 0.26, "change": 3.61}, "qed": {"source": 0.73, "target": 0.9, "change": 0.17}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.53, "target": 0.98, "change": 0.45}, "mutagenic... | bbbp+plogp+qed | Cc1nn(C)cc1C(C)NC(=O)NC1CC[NH+](CC2CC2)C1 | CCC1CCCC(NC(=O)NC(C)c2cn(C)nc2C)C1 | {
"plogp": {
"source": -3.35,
"target": 0.26,
"change": 3.61
},
"qed": {
"source": 0.73,
"target": 0.9,
"change": 0.17
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.53,
"target": 0.98,
"change": 0.45
},
"mutagenicity"... | 5 | train | seen | CCC1CCCC(NC(=O)NC(C)c2cn(C)nc2C)C1 | bbbp+plogp+qed |
mumoinstruct:train:a5fbedfe0557fbdd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC[NH+]1CCC(NC(=O)NC2CC[NH+](Cc3ccccc3)C(C)C2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> CC1CC(NC(=O)C2CC2c2ccccc2)CC[NH+]1Cc1ccccc1 </SMILES> | {"source_smiles": "CCC[NH+]1CCC(NC(=O)NC2CC[NH+](Cc3ccccc3)C(C)C2)CC1", "properties": {"plogp": {"source": -3.83, "target": -1.21, "change": 2.62}, "qed": {"source": 0.57, "target": 0.85, "change": 0.28}, "drd2": {"source": 0.03, "target": 0.0, "change": -0.03}, "bbbp": {"source": 0.33, "target": 0.8, "change": 0.47}, ... | bbbp+plogp+qed | CCC[NH+]1CCC(NC(=O)NC2CC[NH+](Cc3ccccc3)C(C)C2)CC1 | CC1CC(NC(=O)C2CC2c2ccccc2)CC[NH+]1Cc1ccccc1 | {
"plogp": {
"source": -3.83,
"target": -1.21,
"change": 2.62
},
"qed": {
"source": 0.57,
"target": 0.85,
"change": 0.28
},
"drd2": {
"source": 0.03,
"target": 0,
"change": -0.03
},
"bbbp": {
"source": 0.33,
"target": 0.8,
"change": 0.47
},
"mutagenicity... | 0 | train | seen | CC1CC(NC(=O)C2CC2c2ccccc2)CC[NH+]1Cc1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:cb8789863fd54a20 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)c1n[nH]c2ccc(NC(=O)N(C)CCC3CCCC[NH+]3C)cc12 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> COC(=O)c1n[nH]c2ccc(NC(=O)N(C)CC3CCC3)cc12 </SMILES> | {"source_smiles": "COC(=O)c1n[nH]c2ccc(NC(=O)N(C)CCC3CCCC[NH+]3C)cc12", "properties": {"plogp": {"source": -1.97, "target": 1.14, "change": 3.11}, "qed": {"source": 0.69, "target": 0.85, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.77, "target": 0.99, "change": 0.22}, "mu... | bbbp+plogp+qed | COC(=O)c1n[nH]c2ccc(NC(=O)N(C)CCC3CCCC[NH+]3C)cc12 | COC(=O)c1n[nH]c2ccc(NC(=O)N(C)CC3CCC3)cc12 | {
"plogp": {
"source": -1.97,
"target": 1.14,
"change": 3.11
},
"qed": {
"source": 0.69,
"target": 0.85,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.77,
"target": 0.99,
"change": 0.22
},
"mutagenicity": {
... | 1 | train | seen | COC(=O)c1n[nH]c2ccc(NC(=O)N(C)CC3CCC3)cc12 | bbbp+plogp+qed |
mumoinstruct:train:72684ece630ceb10 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCCc1cc(NC(=O)C(=O)N2CCC([NH+]3CCCC3)C2)n(C)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> CCCc1cc(NC(=O)C(=O)N2CCC(C)CC2)n(C)n1 </SMILES> | {"source_smiles": "CCCc1cc(NC(=O)C(=O)N2CCC([NH+]3CCCC3)C2)n(C)n1", "properties": {"plogp": {"source": -3.39, "target": 0.23, "change": 3.62}, "qed": {"source": 0.74, "target": 0.86, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.33, "target": 0.99, "change": 0.66}, "mutage... | bbbp+plogp+qed | CCCc1cc(NC(=O)C(=O)N2CCC([NH+]3CCCC3)C2)n(C)n1 | CCCc1cc(NC(=O)C(=O)N2CCC(C)CC2)n(C)n1 | {
"plogp": {
"source": -3.39,
"target": 0.23,
"change": 3.62
},
"qed": {
"source": 0.74,
"target": 0.86,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.33,
"target": 0.99,
"change": 0.66
},
"mutagenicity": {
... | 0 | train | seen | CCCc1cc(NC(=O)C(=O)N2CCC(C)CC2)n(C)n1 | bbbp+plogp+qed |
mumoinstruct:train:1a3b5d1e83be1940 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(O)C(N)C(=O)N1Cc2ccccc2CC1C(=O)O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> NC(Cc1ccccc1)C(=O)N1Cc2ccccc2CC1C(=O)O </SMILES> | {"source_smiles": "CC(O)C(N)C(=O)N1Cc2ccccc2CC1C(=O)O", "properties": {"plogp": {"source": -1.83, "target": -0.02, "change": 1.81}, "qed": {"source": 0.71, "target": 0.89, "change": 0.18}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.48, "target": 0.69, "change": 0.21}, "mutagenicity": ... | bbbp+plogp+qed | CC(O)C(N)C(=O)N1Cc2ccccc2CC1C(=O)O | NC(Cc1ccccc1)C(=O)N1Cc2ccccc2CC1C(=O)O | {
"plogp": {
"source": -1.83,
"target": -0.02,
"change": 1.81
},
"qed": {
"source": 0.71,
"target": 0.89,
"change": 0.18
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.48,
"target": 0.69,
"change": 0.21
},
"mutagenicity... | 4 | train | seen | NC(Cc1ccccc1)C(=O)N1Cc2ccccc2CC1C(=O)O | bbbp+plogp+qed |
mumoinstruct:train:f79cd6379a9c03c3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=S1(=O)N=C(NCCNC2=NS(=O)(=O)c3ccccc32)c2ccccc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> O=S1(=O)N=C(NCCc2ccccn2)c2ccccc21 </SMILES> | {"source_smiles": "O=S1(=O)N=C(NCCNC2=NS(=O)(=O)c3ccccc32)c2ccccc21", "properties": {"plogp": {"source": -0.78, "target": 0.32, "change": 1.1}, "qed": {"source": 0.74, "target": 0.93, "change": 0.19}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.49, "target": 0.83, "change": 0.34}, "mu... | bbbp+plogp+qed | O=S1(=O)N=C(NCCNC2=NS(=O)(=O)c3ccccc32)c2ccccc21 | O=S1(=O)N=C(NCCc2ccccn2)c2ccccc21 | {
"plogp": {
"source": -0.78,
"target": 0.32,
"change": 1.1
},
"qed": {
"source": 0.74,
"target": 0.93,
"change": 0.19
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.49,
"target": 0.83,
"change": 0.34
},
"mutagenicity"... | 5 | train | seen | O=S1(=O)N=C(NCCc2ccccn2)c2ccccc21 | bbbp+plogp+qed |
mumoinstruct:train:6602ac655b1ed6ef | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1OC(OC2C=CC3C4Cc5ccc(O)c6c5C3(CCN4C)C2O6)C(O)C(O)C1O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> COC1C=CC2C3Cc4ccc(O)c5c4C2(CCN3C)C1O5 </SMILES> | {"source_smiles": "CC1OC(OC2C=CC3C4Cc5ccc(O)c6c5C3(CCN4C)C2O6)C(O)C(O)C1O", "properties": {"plogp": {"source": -22.39, "target": -20.45, "change": 1.94}, "qed": {"source": 0.49, "target": 0.8, "change": 0.31}, "drd2": {"source": 0.03, "target": 0.44, "change": 0.41}, "bbbp": {"source": 0.64, "target": 0.99, "change": 0... | bbbp+plogp+qed | CC1OC(OC2C=CC3C4Cc5ccc(O)c6c5C3(CCN4C)C2O6)C(O)C(O)C1O | COC1C=CC2C3Cc4ccc(O)c5c4C2(CCN3C)C1O5 | {
"plogp": {
"source": -22.39,
"target": -20.45,
"change": 1.94
},
"qed": {
"source": 0.49,
"target": 0.8,
"change": 0.31
},
"drd2": {
"source": 0.03,
"target": 0.44,
"change": 0.41
},
"bbbp": {
"source": 0.64,
"target": 0.99,
"change": 0.35
},
"mutageni... | 1 | train | seen | COC1C=CC2C3Cc4ccc(O)c5c4C2(CCN3C)C1O5 | bbbp+plogp+qed |
mumoinstruct:train:96344fd60e49a4ca | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)NC(C)(C)CO3)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized lo... | <SMILES> CNc1nc(Nc2ccc(C(=O)NC3CCN(C)CC3)cc2OC)ncc1C(F)(F)F </SMILES> | {"source_smiles": "COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)NC(C)(C)CO3)n1", "properties": {"plogp": {"source": -1.84, "target": 1.29, "change": 3.13}, "qed": {"source": 0.35, "target": 0.64, "change": 0.29}, "drd2": {"source": 0.11, "target": 0.58, "change": 0.47}, "bbbp": {"source": 0.64, "target... | bbbp+plogp+qed | COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)NC(C)(C)CO3)n1 | CNc1nc(Nc2ccc(C(=O)NC3CCN(C)CC3)cc2OC)ncc1C(F)(F)F | {
"plogp": {
"source": -1.84,
"target": 1.29,
"change": 3.13
},
"qed": {
"source": 0.35,
"target": 0.64,
"change": 0.29
},
"drd2": {
"source": 0.11,
"target": 0.58,
"change": 0.47
},
"bbbp": {
"source": 0.64,
"target": 0.87,
"change": 0.23
},
"mutagenici... | 1 | train | seen | CNc1nc(Nc2ccc(C(=O)NC3CCN(C)CC3)cc2OC)ncc1C(F)(F)F | bbbp+plogp+qed |
mumoinstruct:train:cc70049b084e9640 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(OC6OC(C(N)=O)C(O)C(O)C6O)c4OC2C(O)C=CC3C1C5 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase ... | <SMILES> CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(OC6OC(C(N)=O)C(O)C(O)C6O)c4OC2C(O)C=CC3C1C5", "properties": {"plogp": {"source": -30.78, "target": -27.85, "change": 2.93}, "qed": {"source": 0.33, "target": 0.7, "change": 0.37}, "drd2": {"source": 0.02, "target": 0.62, "change": 0.6}, "bbbp": {"source": 0.55, "target": 0.96, "change... | bbbp+plogp+qed | CN1CCC23c4c5ccc(OC6OC(C(N)=O)C(O)C(O)C6O)c4OC2C(O)C=CC3C1C5 | CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5 | {
"plogp": {
"source": -30.78,
"target": -27.85,
"change": 2.93
},
"qed": {
"source": 0.33,
"target": 0.7,
"change": 0.37
},
"drd2": {
"source": 0.02,
"target": 0.62,
"change": 0.6
},
"bbbp": {
"source": 0.55,
"target": 0.96,
"change": 0.41
},
"mutagenic... | 5 | train | seen | CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5 | bbbp+plogp+qed |
mumoinstruct:train:a755ab6ccca9ad74 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCN(CCOC)C1CCCC([NH2+]C)(C(=O)[O-])C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> CCN(CCOC)C1CCCC([NH2+]C)(C(=O)Nc2cccc(C)c2)C1 </SMILES> | {"source_smiles": "CCN(CCOC)C1CCCC([NH2+]C)(C(=O)[O-])C1", "properties": {"plogp": {"source": -4.43, "target": -1.28, "change": 3.15}, "qed": {"source": 0.61, "target": 0.75, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.69, "target": 0.97, "change": 0.28}, "mutagenicity... | bbbp+plogp+qed | CCN(CCOC)C1CCCC([NH2+]C)(C(=O)[O-])C1 | CCN(CCOC)C1CCCC([NH2+]C)(C(=O)Nc2cccc(C)c2)C1 | {
"plogp": {
"source": -4.43,
"target": -1.28,
"change": 3.15
},
"qed": {
"source": 0.61,
"target": 0.75,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.69,
"target": 0.97,
"change": 0.28
},
"mutagenicity... | 0 | train | seen | CCN(CCOC)C1CCCC([NH2+]C)(C(=O)Nc2cccc(C)c2)C1 | bbbp+plogp+qed |
mumoinstruct:train:0622322ddce871d4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC(C)C([NH3+])C[NH+]1CC(C)C(C)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should o... | <SMILES> CCC(C)C([NH3+])C[NH+]1CC(C)C(c2ccccc2)C1 </SMILES> | {"source_smiles": "CCC(C)C([NH3+])C[NH+]1CC(C)C(C)C1", "properties": {"plogp": {"source": -5.32, "target": -3.37, "change": 1.95}, "qed": {"source": 0.63, "target": 0.79, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.42, "target": 0.65, "change": 0.23}, "mutagenicity": {... | bbbp+plogp+qed | CCC(C)C([NH3+])C[NH+]1CC(C)C(C)C1 | CCC(C)C([NH3+])C[NH+]1CC(C)C(c2ccccc2)C1 | {
"plogp": {
"source": -5.32,
"target": -3.37,
"change": 1.95
},
"qed": {
"source": 0.63,
"target": 0.79,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.42,
"target": 0.65,
"change": 0.23
},
"mutagenicity... | 5 | train | seen | CCC(C)C([NH3+])C[NH+]1CC(C)C(c2ccccc2)C1 | bbbp+plogp+qed |
mumoinstruct:train:ad10977ab2ef3bf2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CCOCCO)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCN(CCOCCO)CC3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.01, "target": 1.06, "change": 1.07}, "qed": {"source": 0.34, "target": 0.56, "change": 0.22}, "drd2": {"source": 0.31, "target": 0.57, "change": 0.26}, "bbbp": {"source": 0.45, "target": 0.86, "chang... | bbbp+plogp+qed | CCc1ncnc(-c2ccc(C(=O)N3CCN(CCOCCO)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.01,
"target": 1.06,
"change": 1.07
},
"qed": {
"source": 0.34,
"target": 0.56,
"change": 0.22
},
"drd2": {
"source": 0.31,
"target": 0.57,
"change": 0.26
},
"bbbp": {
"source": 0.45,
"target": 0.86,
"change": 0.41
},
"mutagenici... | 2 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+plogp+qed |
mumoinstruct:train:f8fe32489fea26fd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH2+]C1COCC1C(=O)NC(CO)C(C)C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only... | <SMILES> CC(C)C(CO)NC(=O)C1COCC1Br </SMILES> | {"source_smiles": "C[NH2+]C1COCC1C(=O)NC(CO)C(C)C", "properties": {"plogp": {"source": -4.59, "target": -2.2, "change": 2.39}, "qed": {"source": 0.53, "target": 0.74, "change": 0.21}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.17, "target": 0.9, "change": 0.73}, "mutagenicity": {"source... | bbbp+plogp+qed | C[NH2+]C1COCC1C(=O)NC(CO)C(C)C | CC(C)C(CO)NC(=O)C1COCC1Br | {
"plogp": {
"source": -4.59,
"target": -2.2,
"change": 2.39
},
"qed": {
"source": 0.53,
"target": 0.74,
"change": 0.21
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.17,
"target": 0.9,
"change": 0.73
},
"mutagenicity": {
... | 1 | train | seen | CC(C)C(CO)NC(=O)C1COCC1Br | bbbp+plogp+qed |
mumoinstruct:train:f0fc4c5baec1dcf5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1(C(=O)NC2CC[NH2+]C2)CCCO1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only c... | <SMILES> CC1(C(=O)NC2CCC(O)CC2)CCCO1 </SMILES> | {"source_smiles": "CC1(C(=O)NC2CC[NH2+]C2)CCCO1", "properties": {"plogp": {"source": -4.54, "target": -0.96, "change": 3.58}, "qed": {"source": 0.6, "target": 0.74, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.57, "target": 0.93, "change": 0.36}, "mutagenicity": {"source"... | bbbp+plogp+qed | CC1(C(=O)NC2CC[NH2+]C2)CCCO1 | CC1(C(=O)NC2CCC(O)CC2)CCCO1 | {
"plogp": {
"source": -4.54,
"target": -0.96,
"change": 3.58
},
"qed": {
"source": 0.6,
"target": 0.74,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.57,
"target": 0.93,
"change": 0.36
},
"mutagenicity": {
... | 4 | train | seen | CC1(C(=O)NC2CCC(O)CC2)CCCO1 | bbbp+plogp+qed |
mumoinstruct:train:5ee59513e4999e31 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)C1=C(C[NH+]2CCSCC2)NC(=O)NC1c1cccc(OC)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> COC(=O)C1=C(CN2CC(C)CC(C)C2)NC(=O)NC1c1cccc(OC)c1 </SMILES> | {"source_smiles": "COC(=O)C1=C(C[NH+]2CCSCC2)NC(=O)NC1c1cccc(OC)c1", "properties": {"plogp": {"source": -2.61, "target": -0.19, "change": 2.42}, "qed": {"source": 0.63, "target": 0.76, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.26, "target": 0.92, "change": 0.66}, "mu... | bbbp+plogp+qed | COC(=O)C1=C(C[NH+]2CCSCC2)NC(=O)NC1c1cccc(OC)c1 | COC(=O)C1=C(CN2CC(C)CC(C)C2)NC(=O)NC1c1cccc(OC)c1 | {
"plogp": {
"source": -2.61,
"target": -0.19,
"change": 2.42
},
"qed": {
"source": 0.63,
"target": 0.76,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.26,
"target": 0.92,
"change": 0.66
},
"mutagenicity... | 1 | train | seen | COC(=O)C1=C(CN2CC(C)CC(C)C2)NC(=O)NC1c1cccc(OC)c1 | bbbp+plogp+qed |
mumoinstruct:train:ac107fce2101c909 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCC(NN4CCNCC4)C3)c(F)cc2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(C4CC4)CC3)c(F)cc2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cn(C2CC2)c2cc(N3CCC(NN4CCNCC4)C3)c(F)cc2c1=O", "properties": {"plogp": {"source": -1.16, "target": 0.9, "change": 2.06}, "qed": {"source": 0.68, "target": 0.89, "change": 0.21}, "drd2": {"source": 0.05, "target": 0.47, "change": 0.42}, "bbbp": {"source": 0.19, "target": 0.55, "change": 0.36},... | bbbp+plogp+qed | O=C(O)c1cn(C2CC2)c2cc(N3CCC(NN4CCNCC4)C3)c(F)cc2c1=O | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C4CC4)CC3)c(F)cc2c1=O | {
"plogp": {
"source": -1.16,
"target": 0.9,
"change": 2.06
},
"qed": {
"source": 0.68,
"target": 0.89,
"change": 0.21
},
"drd2": {
"source": 0.05,
"target": 0.47,
"change": 0.42
},
"bbbp": {
"source": 0.19,
"target": 0.55,
"change": 0.36
},
"mutagenicit... | 1 | train | seen | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C4CC4)CC3)c(F)cc2c1=O | bbbp+plogp+qed |
mumoinstruct:train:7d1215ed6b81270f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(c1ccc2nc(O)c(O)nc2c1)N1CCN(Cc2ccccc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> O=C(c1ccc2c(c1)CCC2)N1CCN(Cc2ccccc2)CC1 </SMILES> | {"source_smiles": "O=C(c1ccc2nc(O)c(O)nc2c1)N1CCN(Cc2ccccc2)CC1", "properties": {"plogp": {"source": 0.83, "target": 2.18, "change": 1.35}, "qed": {"source": 0.74, "target": 0.87, "change": 0.13}, "drd2": {"source": 0.02, "target": 0.36, "change": 0.34}, "bbbp": {"source": 0.72, "target": 0.99, "change": 0.27}, "mutage... | bbbp+plogp+qed | O=C(c1ccc2nc(O)c(O)nc2c1)N1CCN(Cc2ccccc2)CC1 | O=C(c1ccc2c(c1)CCC2)N1CCN(Cc2ccccc2)CC1 | {
"plogp": {
"source": 0.83,
"target": 2.18,
"change": 1.35
},
"qed": {
"source": 0.74,
"target": 0.87,
"change": 0.13
},
"drd2": {
"source": 0.02,
"target": 0.36,
"change": 0.34
},
"bbbp": {
"source": 0.72,
"target": 0.99,
"change": 0.27
},
"mutagenicit... | 5 | train | seen | O=C(c1ccc2c(c1)CCC2)N1CCN(Cc2ccccc2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:1ad4631aebfd1969 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1nc(COc2ccccc2C(=O)Nc2ccc(-n3cnnn3)cc2)cs1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> Cc1nc(COc2ccccc2C(=O)Nc2ccc(Br)cc2)cs1 </SMILES> | {"source_smiles": "Cc1nc(COc2ccccc2C(=O)Nc2ccc(-n3cnnn3)cc2)cs1", "properties": {"plogp": {"source": 1.73, "target": 3.36, "change": 1.63}, "qed": {"source": 0.54, "target": 0.65, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.67, "target": 0.88, "change": 0.21}, "mutagenic... | bbbp+plogp+qed | Cc1nc(COc2ccccc2C(=O)Nc2ccc(-n3cnnn3)cc2)cs1 | Cc1nc(COc2ccccc2C(=O)Nc2ccc(Br)cc2)cs1 | {
"plogp": {
"source": 1.73,
"target": 3.36,
"change": 1.63
},
"qed": {
"source": 0.54,
"target": 0.65,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.67,
"target": 0.88,
"change": 0.21
},
"mutagenicity": {
... | 1 | train | seen | Cc1nc(COc2ccccc2C(=O)Nc2ccc(Br)cc2)cs1 | bbbp+plogp+qed |
mumoinstruct:train:c3c4d841ebb6f511 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)o2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> COc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)o2)cc1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)o2)cc1", "properties": {"plogp": {"source": -0.44, "target": 0.71, "change": 1.15}, "qed": {"source": 0.71, "target": 0.86, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.5, "target": 0.82, "change": 0.32}, "m... | bbbp+plogp+qed | NS(=O)(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)o2)cc1 | COc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)o2)cc1 | {
"plogp": {
"source": -0.44,
"target": 0.71,
"change": 1.15
},
"qed": {
"source": 0.71,
"target": 0.86,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.5,
"target": 0.82,
"change": 0.32
},
"mutagenicity": {
... | 0 | train | seen | COc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)o2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:5ffeb0ee94646869 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Nc1cccc(N2CCCCCC2)c1)NC1CC[NH+](CC2CC2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> O=C(Nc1cccc(N2CCCCCC2)c1)NC1CC1 </SMILES> | {"source_smiles": "O=C(Nc1cccc(N2CCCCCC2)c1)NC1CC[NH+](CC2CC2)C1", "properties": {"plogp": {"source": -4.43, "target": -1.19, "change": 3.24}, "qed": {"source": 0.76, "target": 0.89, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.74, "target": 0.98, "change": 0.24}, "mut... | bbbp+plogp+qed | O=C(Nc1cccc(N2CCCCCC2)c1)NC1CC[NH+](CC2CC2)C1 | O=C(Nc1cccc(N2CCCCCC2)c1)NC1CC1 | {
"plogp": {
"source": -4.43,
"target": -1.19,
"change": 3.24
},
"qed": {
"source": 0.76,
"target": 0.89,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.74,
"target": 0.98,
"change": 0.24
},
"mutagenicit... | 1 | train | seen | O=C(Nc1cccc(N2CCCCCC2)c1)NC1CC1 | bbbp+plogp+qed |
mumoinstruct:train:6314b06eb455bd19 | 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 Penalized octanol-water partition coefficie... | <SMILES> CCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4ccccc4c2CC3(O)C1C5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)N(CC2CC2)CCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4", "properties": {"plogp": {"source": -27.99, "target": -25.93, "change": 2.06}, "qed": {"source": 0.29, "target": 0.61, "change": 0.32}, "drd2": {"source": 0.03, "target": 0.99, "change": 0.96}, "bbbp": {"sou... | bbbp+plogp+qed | Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)N(CC2CC2)CCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 | CCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4ccccc4c2CC3(O)C1C5 | {
"plogp": {
"source": -27.99,
"target": -25.93,
"change": 2.06
},
"qed": {
"source": 0.29,
"target": 0.61,
"change": 0.32
},
"drd2": {
"source": 0.03,
"target": 0.99,
"change": 0.96
},
"bbbp": {
"source": 0.72,
"target": 0.96,
"change": 0.24
},
"mutagen... | 2 | train | seen | CCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4ccccc4c2CC3(O)C1C5 | bbbp+plogp+qed |
mumoinstruct:train:f5c21bb6bb0a6d4c | 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 Penalized octanol-water partition coefficient (p... | <SMILES> Oc1ccc2c3c1OC1c4ncccc4CC4(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": -26.85, "change": 2.18}, "qed": {"source": 0.25, "target": 0.84, "change": 0.59}, "drd2": {"source": 0.03, "target": 0.99, "change": 0.96}, "bbbp": {"source":... | bbbp+plogp+qed | NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1c4ncccc4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -29.03,
"target": -26.85,
"change": 2.18
},
"qed": {
"source": 0.25,
"target": 0.84,
"change": 0.59
},
"drd2": {
"source": 0.03,
"target": 0.99,
"change": 0.96
},
"bbbp": {
"source": 0.62,
"target": 0.97,
"change": 0.35
},
"mutagen... | 1 | train | seen | Oc1ccc2c3c1OC1c4ncccc4CC4(O)C(C2)N(CC2CC2)CCC314 | bbbp+plogp+qed |
mumoinstruct:train:36073c4e44ce1a9f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1(C)Oc2ccc(C#N)cc2C(NC=O)C1O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only... | <SMILES> CCOC(=O)NC1c2cc(C#N)ccc2OC(C)(C)C1O </SMILES> | {"source_smiles": "CC1(C)Oc2ccc(C#N)cc2C(NC=O)C1O", "properties": {"plogp": {"source": -1.57, "target": -0.49, "change": 1.08}, "qed": {"source": 0.76, "target": 0.87, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.39, "target": 0.64, "change": 0.25}, "mutagenicity": {"sour... | bbbp+plogp+qed | CC1(C)Oc2ccc(C#N)cc2C(NC=O)C1O | CCOC(=O)NC1c2cc(C#N)ccc2OC(C)(C)C1O | {
"plogp": {
"source": -1.57,
"target": -0.49,
"change": 1.08
},
"qed": {
"source": 0.76,
"target": 0.87,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.39,
"target": 0.64,
"change": 0.25
},
"mutagenicity": {
... | 0 | train | seen | CCOC(=O)NC1c2cc(C#N)ccc2OC(C)(C)C1O | bbbp+plogp+qed |
mumoinstruct:train:f7f87a4a1ed38b00 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccccc1C(=O)NCC1CCCO1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> Cc1ccc(C(=O)Nc2ccccc2C(=O)NCC2CCCO2)cc1C </SMILES> | {"source_smiles": "Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccccc1C(=O)NCC1CCCO1", "properties": {"plogp": {"source": 0.4, "target": 1.78, "change": 1.38}, "qed": {"source": 0.62, "target": 0.87, "change": 0.25}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.66, "target": 0.96, "change": 0.3}, ... | bbbp+plogp+qed | Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccccc1C(=O)NCC1CCCO1 | Cc1ccc(C(=O)Nc2ccccc2C(=O)NCC2CCCO2)cc1C | {
"plogp": {
"source": 0.4,
"target": 1.78,
"change": 1.38
},
"qed": {
"source": 0.62,
"target": 0.87,
"change": 0.25
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.66,
"target": 0.96,
"change": 0.3
},
"mutagenicity": {
"... | 0 | train | seen | Cc1ccc(C(=O)Nc2ccccc2C(=O)NCC2CCCO2)cc1C | bbbp+plogp+qed |
mumoinstruct:train:008a6f9bff332ecc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCc1cccnc1)C(=O)NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> O=C(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)c1ccc(F)cc1 </SMILES> | {"source_smiles": "O=C(NCc1cccnc1)C(=O)NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1", "properties": {"plogp": {"source": 0.08, "target": 1.62, "change": 1.54}, "qed": {"source": 0.52, "target": 0.66, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.32, "change": 0.32}, "bbbp": {"source": 0.67, "target": 0.92, "change": 0.25}, ... | bbbp+plogp+qed | O=C(NCc1cccnc1)C(=O)NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1 | O=C(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)c1ccc(F)cc1 | {
"plogp": {
"source": 0.08,
"target": 1.62,
"change": 1.54
},
"qed": {
"source": 0.52,
"target": 0.66,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0.32,
"change": 0.32
},
"bbbp": {
"source": 0.67,
"target": 0.92,
"change": 0.25
},
"mutagenicity":... | 2 | train | seen | O=C(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)c1ccc(F)cc1 | bbbp+plogp+qed |
mumoinstruct:train:0e536d1b2d3948dd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(=O)oc(C)c1C(=O)NCCNC(=O)c1c(C)cc(=O)oc1C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> Cc1cc(=O)oc(C)c1C(=O)NCc1ccccc1 </SMILES> | {"source_smiles": "Cc1cc(=O)oc(C)c1C(=O)NCCNC(=O)c1c(C)cc(=O)oc1C", "properties": {"plogp": {"source": -0.2, "target": 1.41, "change": 1.61}, "qed": {"source": 0.77, "target": 0.92, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.61, "target": 0.93, "change": 0.32}, "mutagen... | bbbp+plogp+qed | Cc1cc(=O)oc(C)c1C(=O)NCCNC(=O)c1c(C)cc(=O)oc1C | Cc1cc(=O)oc(C)c1C(=O)NCc1ccccc1 | {
"plogp": {
"source": -0.2,
"target": 1.41,
"change": 1.61
},
"qed": {
"source": 0.77,
"target": 0.92,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.61,
"target": 0.93,
"change": 0.32
},
"mutagenicity": {
... | 0 | train | seen | Cc1cc(=O)oc(C)c1C(=O)NCc1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:b4601c8b17013313 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1nn(CCO)c(C)c1CNC1CCC([NH+](C)C)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> CCCn1nc(C)c(CNC2CCC([NH+](C)C)C2)c1C </SMILES> | {"source_smiles": "Cc1nn(CCO)c(C)c1CNC1CCC([NH+](C)C)C1", "properties": {"plogp": {"source": -3.23, "target": -2.14, "change": 1.09}, "qed": {"source": 0.67, "target": 0.82, "change": 0.15}, "drd2": {"source": 0.02, "target": 0.02, "change": 0.0}, "bbbp": {"source": 0.33, "target": 0.74, "change": 0.41}, "mutagenicity"... | bbbp+plogp+qed | Cc1nn(CCO)c(C)c1CNC1CCC([NH+](C)C)C1 | CCCn1nc(C)c(CNC2CCC([NH+](C)C)C2)c1C | {
"plogp": {
"source": -3.23,
"target": -2.14,
"change": 1.09
},
"qed": {
"source": 0.67,
"target": 0.82,
"change": 0.15
},
"drd2": {
"source": 0.02,
"target": 0.02,
"change": 0
},
"bbbp": {
"source": 0.33,
"target": 0.74,
"change": 0.41
},
"mutagenicity... | 1 | train | seen | CCCn1nc(C)c(CNC2CCC([NH+](C)C)C2)c1C | bbbp+plogp+qed |
mumoinstruct:train:12058b462b605ffc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2c(c1)S(=O)(=O)N=C(NC(C)CO)N2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> CCC(C)NC1=NS(=O)(=O)c2cc(OC)ccc2N1 </SMILES> | {"source_smiles": "COc1ccc2c(c1)S(=O)(=O)N=C(NC(C)CO)N2", "properties": {"plogp": {"source": -1.63, "target": -0.55, "change": 1.08}, "qed": {"source": 0.73, "target": 0.88, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.19, "target": 0.46, "change": 0.27}, "mutagenicity": ... | bbbp+plogp+qed | COc1ccc2c(c1)S(=O)(=O)N=C(NC(C)CO)N2 | CCC(C)NC1=NS(=O)(=O)c2cc(OC)ccc2N1 | {
"plogp": {
"source": -1.63,
"target": -0.55,
"change": 1.08
},
"qed": {
"source": 0.73,
"target": 0.88,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.19,
"target": 0.46,
"change": 0.27
},
"mutagenicity": {
... | 2 | train | seen | CCC(C)NC1=NS(=O)(=O)c2cc(OC)ccc2N1 | bbbp+plogp+qed |
mumoinstruct:train:c5055f4b972693cf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNS(=O)(=O)c1cccc(C(=O)NCC(c2cccs2)N2CCOCC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> O=C(NCC(c1cccs1)N1CCOCC1)c1cccc(F)c1 </SMILES> | {"source_smiles": "CNS(=O)(=O)c1cccc(C(=O)NCC(c2cccs2)N2CCOCC2)c1", "properties": {"plogp": {"source": -0.11, "target": 0.97, "change": 1.08}, "qed": {"source": 0.72, "target": 0.91, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.72, "target": 0.99, "change": 0.27}, "mutage... | bbbp+plogp+qed | CNS(=O)(=O)c1cccc(C(=O)NCC(c2cccs2)N2CCOCC2)c1 | O=C(NCC(c1cccs1)N1CCOCC1)c1cccc(F)c1 | {
"plogp": {
"source": -0.11,
"target": 0.97,
"change": 1.08
},
"qed": {
"source": 0.72,
"target": 0.91,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.72,
"target": 0.99,
"change": 0.27
},
"mutagenicity": {
... | 1 | train | seen | O=C(NCC(c1cccs1)N1CCOCC1)c1cccc(F)c1 | bbbp+plogp+qed |
mumoinstruct:train:6c3c6b293a3f1258 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1c[nH]c2ccccc12 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -19.39, "change": 2.21}, "qed": {"source": 0.34, "target": 0.46, "change": 0.12}, "drd2": {"source": 0.06, "target": 0.9, "change": 0.84}, "bbbp": {"source": 0.52, "target": 0.85, "chan... | bbbp+plogp+qed | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1c[nH]c2ccccc12 | {
"plogp": {
"source": -21.6,
"target": -19.39,
"change": 2.21
},
"qed": {
"source": 0.34,
"target": 0.46,
"change": 0.12
},
"drd2": {
"source": 0.06,
"target": 0.9,
"change": 0.84
},
"bbbp": {
"source": 0.52,
"target": 0.85,
"change": 0.33
},
"mutagenic... | 0 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1c[nH]c2ccccc12 | bbbp+plogp+qed |
mumoinstruct:train:59f84773295dcbc4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(NS(=O)(=O)c2ccc(NO)cc2)no1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> Cc1cc(NS(=O)(=O)c2ccc(CC(C)C)cc2)no1 </SMILES> | {"source_smiles": "Cc1cc(NS(=O)(=O)c2ccc(NO)cc2)no1", "properties": {"plogp": {"source": 0.52, "target": 1.77, "change": 1.25}, "qed": {"source": 0.73, "target": 0.92, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.48, "target": 0.78, "change": 0.3}, "mutagenicity": {"sourc... | bbbp+plogp+qed | Cc1cc(NS(=O)(=O)c2ccc(NO)cc2)no1 | Cc1cc(NS(=O)(=O)c2ccc(CC(C)C)cc2)no1 | {
"plogp": {
"source": 0.52,
"target": 1.77,
"change": 1.25
},
"qed": {
"source": 0.73,
"target": 0.92,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.48,
"target": 0.78,
"change": 0.3
},
"mutagenicity": {
... | 0 | train | seen | Cc1cc(NS(=O)(=O)c2ccc(CC(C)C)cc2)no1 | bbbp+plogp+qed |
mumoinstruct:train:216aade6b2383bfb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc(SCCO)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only conta... | <SMILES> NS(=O)(=O)c1ccc(SCCc2ccccc2)cc1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc(SCCO)cc1", "properties": {"plogp": {"source": -0.02, "target": 1.85, "change": 1.87}, "qed": {"source": 0.74, "target": 0.86, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.31, "target": 0.66, "change": 0.35}, "mutagenicity": {"source": 0.... | bbbp+plogp+qed | NS(=O)(=O)c1ccc(SCCO)cc1 | NS(=O)(=O)c1ccc(SCCc2ccccc2)cc1 | {
"plogp": {
"source": -0.02,
"target": 1.85,
"change": 1.87
},
"qed": {
"source": 0.74,
"target": 0.86,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.31,
"target": 0.66,
"change": 0.35
},
"mutagenicity": {
... | 4 | train | seen | NS(=O)(=O)c1ccc(SCCc2ccccc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:048580ba0d086c9e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CNS(=O)(=O)c1ccc(C(=O)N2CCOCC2)cc1)N1CCOCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> O=C(CNS(=O)(=O)c1ccc(Br)cc1)N1CCOCC1 </SMILES> | {"source_smiles": "O=C(CNS(=O)(=O)c1ccc(C(=O)N2CCOCC2)cc1)N1CCOCC1", "properties": {"plogp": {"source": -0.94, "target": 0.14, "change": 1.08}, "qed": {"source": 0.7, "target": 0.85, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.58, "target": 0.91, "change": 0.33}, "mutage... | bbbp+plogp+qed | O=C(CNS(=O)(=O)c1ccc(C(=O)N2CCOCC2)cc1)N1CCOCC1 | O=C(CNS(=O)(=O)c1ccc(Br)cc1)N1CCOCC1 | {
"plogp": {
"source": -0.94,
"target": 0.14,
"change": 1.08
},
"qed": {
"source": 0.7,
"target": 0.85,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.58,
"target": 0.91,
"change": 0.33
},
"mutagenicity": {
... | 2 | train | seen | O=C(CNS(=O)(=O)c1ccc(Br)cc1)N1CCOCC1 | bbbp+plogp+qed |
mumoinstruct:train:03e89235942e39c2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCC1CCCO1)c1ccccc1NC(=O)C1CC[NH+](Cc2ccccc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CC(=O)Nc1ccccc1C(=O)NCC1CCCO1 </SMILES> | {"source_smiles": "O=C(NCC1CCCO1)c1ccccc1NC(=O)C1CC[NH+](Cc2ccccc2)CC1", "properties": {"plogp": {"source": -0.6, "target": 0.51, "change": 1.11}, "qed": {"source": 0.64, "target": 0.86, "change": 0.22}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.6, "target": 0.99, "change": 0.39}, "mut... | bbbp+plogp+qed | O=C(NCC1CCCO1)c1ccccc1NC(=O)C1CC[NH+](Cc2ccccc2)CC1 | CC(=O)Nc1ccccc1C(=O)NCC1CCCO1 | {
"plogp": {
"source": -0.6,
"target": 0.51,
"change": 1.11
},
"qed": {
"source": 0.64,
"target": 0.86,
"change": 0.22
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.6,
"target": 0.99,
"change": 0.39
},
"mutagenicity": {
... | 0 | train | seen | CC(=O)Nc1ccccc1C(=O)NCC1CCCO1 | bbbp+plogp+qed |
mumoinstruct:train:438e964365562a50 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC1CN(c2nccc(N3CCC(Oc4ccc(C(C)NC(C)=O)cc4)C3)c2F)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(C(F)(F)F)c3)C2)cc1 </SMILES> | {"source_smiles": "COC1CN(c2nccc(N3CCC(Oc4ccc(C(C)NC(C)=O)cc4)C3)c2F)C1", "properties": {"plogp": {"source": 0.07, "target": 1.09, "change": 1.02}, "qed": {"source": 0.73, "target": 0.84, "change": 0.11}, "drd2": {"source": 0.02, "target": 0.03, "change": 0.01}, "bbbp": {"source": 0.66, "target": 0.92, "change": 0.26},... | bbbp+plogp+qed | COC1CN(c2nccc(N3CCC(Oc4ccc(C(C)NC(C)=O)cc4)C3)c2F)C1 | CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(C(F)(F)F)c3)C2)cc1 | {
"plogp": {
"source": 0.07,
"target": 1.09,
"change": 1.02
},
"qed": {
"source": 0.73,
"target": 0.84,
"change": 0.11
},
"drd2": {
"source": 0.02,
"target": 0.03,
"change": 0.01
},
"bbbp": {
"source": 0.66,
"target": 0.92,
"change": 0.26
},
"mutagenicit... | 5 | train | seen | CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(C(F)(F)F)c3)C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:f9a28c872cc327d1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(O)C#Cc1ccc(C(=O)NCCC(=O)O)s1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> CC(C)(O)C#Cc1ccc(C(=O)NCc2cccs2)s1 </SMILES> | {"source_smiles": "CC(C)(O)C#Cc1ccc(C(=O)NCCC(=O)O)s1", "properties": {"plogp": {"source": -0.22, "target": 0.99, "change": 1.21}, "qed": {"source": 0.72, "target": 0.86, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.47, "target": 0.74, "change": 0.27}, "mutagenicity": {"s... | bbbp+plogp+qed | CC(C)(O)C#Cc1ccc(C(=O)NCCC(=O)O)s1 | CC(C)(O)C#Cc1ccc(C(=O)NCc2cccs2)s1 | {
"plogp": {
"source": -0.22,
"target": 0.99,
"change": 1.21
},
"qed": {
"source": 0.72,
"target": 0.86,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.47,
"target": 0.74,
"change": 0.27
},
"mutagenicity": {
... | 2 | train | seen | CC(C)(O)C#Cc1ccc(C(=O)NCc2cccs2)s1 | bbbp+plogp+qed |
mumoinstruct:train:b3e4d172ec5b7354 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(-c2cc(C(=O)NNC(=O)NC3CCC([NH+](C)C)C3)[nH]n2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> Cc1ccc(-c2cc(C(=O)NNC(=O)NC3CCCC3)[nH]n2)cc1 </SMILES> | {"source_smiles": "Cc1ccc(-c2cc(C(=O)NNC(=O)NC3CCC([NH+](C)C)C3)[nH]n2)cc1", "properties": {"plogp": {"source": -2.28, "target": 1.05, "change": 3.33}, "qed": {"source": 0.5, "target": 0.65, "change": 0.15}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.32, "target": 0.84, "change": 0.5... | bbbp+plogp+qed | Cc1ccc(-c2cc(C(=O)NNC(=O)NC3CCC([NH+](C)C)C3)[nH]n2)cc1 | Cc1ccc(-c2cc(C(=O)NNC(=O)NC3CCCC3)[nH]n2)cc1 | {
"plogp": {
"source": -2.28,
"target": 1.05,
"change": 3.33
},
"qed": {
"source": 0.5,
"target": 0.65,
"change": 0.15
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.32,
"target": 0.84,
"change": 0.52
},
"mutagenicity"... | 5 | train | seen | Cc1ccc(-c2cc(C(=O)NNC(=O)NC3CCCC3)[nH]n2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:ea4f26e25cb4f33e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC(O)Cc1cn(-c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)nn1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> CN1CCC(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)CC1 </SMILES> | {"source_smiles": "CCC(O)Cc1cn(-c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)nn1", "properties": {"plogp": {"source": -2.99, "target": -1.89, "change": 1.1}, "qed": {"source": 0.59, "target": 0.82, "change": 0.23}, "drd2": {"source": 0.02, "target": 0.68, "change": 0.66}, "bbbp": {"source": 0.75, "target": 0.98, "change": 0.2... | bbbp+plogp+qed | CCC(O)Cc1cn(-c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)nn1 | CN1CCC(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)CC1 | {
"plogp": {
"source": -2.99,
"target": -1.89,
"change": 1.1
},
"qed": {
"source": 0.59,
"target": 0.82,
"change": 0.23
},
"drd2": {
"source": 0.02,
"target": 0.68,
"change": 0.66
},
"bbbp": {
"source": 0.75,
"target": 0.98,
"change": 0.23
},
"mutagenici... | 0 | train | seen | CN1CCC(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:fb86f419832cc0be | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C[NH+]1C(C)CCCC1C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1CCOC1C </SMILES> | {"source_smiles": "COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C[NH+]1C(C)CCCC1C", "properties": {"plogp": {"source": -1.98, "target": -0.62, "change": 1.36}, "qed": {"source": 0.67, "target": 0.82, "change": 0.15}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.62, "target": 0.9, "change": 0.28}, ... | bbbp+plogp+qed | COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C[NH+]1C(C)CCCC1C | COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1CCOC1C | {
"plogp": {
"source": -1.98,
"target": -0.62,
"change": 1.36
},
"qed": {
"source": 0.67,
"target": 0.82,
"change": 0.15
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.62,
"target": 0.9,
"change": 0.28
},
"mutagenicity... | 0 | train | seen | COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1CCOC1C | bbbp+plogp+qed |
mumoinstruct:train:7c04989f40a2b1d3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1c(N2CCC(n3ccnn3)C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> Cc1c(N2CCC2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 </SMILES> | {"source_smiles": "Cc1c(N2CCC(n3ccnn3)C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12", "properties": {"plogp": {"source": -0.42, "target": 0.77, "change": 1.19}, "qed": {"source": 0.73, "target": 0.95, "change": 0.22}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.46, "target": 0.72, "change": 0.2... | bbbp+plogp+qed | Cc1c(N2CCC(n3ccnn3)C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 | Cc1c(N2CCC2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 | {
"plogp": {
"source": -0.42,
"target": 0.77,
"change": 1.19
},
"qed": {
"source": 0.73,
"target": 0.95,
"change": 0.22
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.46,
"target": 0.72,
"change": 0.26
},
"mutagenicity"... | 4 | train | seen | Cc1c(N2CCC2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 | bbbp+plogp+qed |
mumoinstruct:train:87e5541662b4a58a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(Nc1nccc(N2C(=O)OCC2C(C)C)n1)c1ccc(S(N)(=O)=O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CC(Nc1nccc(N2C(=O)OCC2C(C)C)n1)c1cccc(F)c1 </SMILES> | {"source_smiles": "CC(Nc1nccc(N2C(=O)OCC2C(C)C)n1)c1ccc(S(N)(=O)=O)cc1", "properties": {"plogp": {"source": -0.36, "target": 0.75, "change": 1.11}, "qed": {"source": 0.75, "target": 0.89, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.46, "target": 0.89, "change": 0.43}, "m... | bbbp+plogp+qed | CC(Nc1nccc(N2C(=O)OCC2C(C)C)n1)c1ccc(S(N)(=O)=O)cc1 | CC(Nc1nccc(N2C(=O)OCC2C(C)C)n1)c1cccc(F)c1 | {
"plogp": {
"source": -0.36,
"target": 0.75,
"change": 1.11
},
"qed": {
"source": 0.75,
"target": 0.89,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.46,
"target": 0.89,
"change": 0.43
},
"mutagenicity": {
... | 4 | train | seen | CC(Nc1nccc(N2C(=O)OCC2C(C)C)n1)c1cccc(F)c1 | bbbp+plogp+qed |
mumoinstruct:train:6c3c6b293a3f1258 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccc(Br)cc1 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -19.07, "change": 2.53}, "qed": {"source": 0.34, "target": 0.57, "change": 0.23}, "drd2": {"source": 0.06, "target": 0.95, "change": 0.89}, "bbbp": {"source": 0.52, "target": 0.82, "cha... | bbbp+plogp+qed | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccc(Br)cc1 | {
"plogp": {
"source": -21.6,
"target": -19.07,
"change": 2.53
},
"qed": {
"source": 0.34,
"target": 0.57,
"change": 0.23
},
"drd2": {
"source": 0.06,
"target": 0.95,
"change": 0.89
},
"bbbp": {
"source": 0.52,
"target": 0.82,
"change": 0.3
},
"mutagenic... | 0 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccc(Br)cc1 | bbbp+plogp+qed |
mumoinstruct:train:772c93f943a16654 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCCN1C(=O)CC(C(=O)[O-])C1c1c[nH+]cn1C1CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> CCCN1C(=O)CC(C(=O)Nc2cccc(C)c2)C1c1c[nH+]cn1C1CC1 </SMILES> | {"source_smiles": "CCCN1C(=O)CC(C(=O)[O-])C1c1c[nH+]cn1C1CC1", "properties": {"plogp": {"source": -3.93, "target": -0.64, "change": 3.29}, "qed": {"source": 0.74, "target": 0.85, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.61, "target": 0.88, "change": 0.27}, "mutagen... | bbbp+plogp+qed | CCCN1C(=O)CC(C(=O)[O-])C1c1c[nH+]cn1C1CC1 | CCCN1C(=O)CC(C(=O)Nc2cccc(C)c2)C1c1c[nH+]cn1C1CC1 | {
"plogp": {
"source": -3.93,
"target": -0.64,
"change": 3.29
},
"qed": {
"source": 0.74,
"target": 0.85,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.61,
"target": 0.88,
"change": 0.27
},
"mutagenicit... | 4 | train | seen | CCCN1C(=O)CC(C(=O)Nc2cccc(C)c2)C1c1c[nH+]cn1C1CC1 | bbbp+plogp+qed |
mumoinstruct:train:35d4a9349f639ba3 | 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 Penalized octanol-water partition coefficient (penalized logP) and increase ... | <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+plogp+qed | 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... | 0 | train | seen | Cc1ccc2c3c1OC1C(O)C=CC4C(C2)N(C)CCC341 | bbbp+plogp+qed |
mumoinstruct:train:16ac419ca9385611 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(NC)C(NC)C3)c(F)c21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(C(C)N)C3)c(F)c21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(NC)C(NC)C3)c(F)c21", "properties": {"plogp": {"source": -1.59, "target": -0.46, "change": 1.13}, "qed": {"source": 0.72, "target": 0.87, "change": 0.15}, "drd2": {"source": 0.05, "target": 0.01, "change": -0.04}, "bbbp": {"source": 0.21, "target": 0.44, "change": 0.23... | bbbp+plogp+qed | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(NC)C(NC)C3)c(F)c21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(C(C)N)C3)c(F)c21 | {
"plogp": {
"source": -1.59,
"target": -0.46,
"change": 1.13
},
"qed": {
"source": 0.72,
"target": 0.87,
"change": 0.15
},
"drd2": {
"source": 0.05,
"target": 0.01,
"change": -0.04
},
"bbbp": {
"source": 0.21,
"target": 0.44,
"change": 0.23
},
"mutageni... | 0 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(C(C)N)C3)c(F)c21 | bbbp+plogp+qed |
mumoinstruct:train:39f1d45c5c90b7f2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#Cc1cccnc1N1CCN(C(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> Cc1ccccc1NC(=O)N1CCN(c2ncccc2C#N)CC1 </SMILES> | {"source_smiles": "N#Cc1cccnc1N1CCN(C(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1", "properties": {"plogp": {"source": 0.15, "target": 1.5, "change": 1.35}, "qed": {"source": 0.81, "target": 0.92, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.61, "target": 0.95, "change": 0.34}, "mutagen... | bbbp+plogp+qed | N#Cc1cccnc1N1CCN(C(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1 | Cc1ccccc1NC(=O)N1CCN(c2ncccc2C#N)CC1 | {
"plogp": {
"source": 0.15,
"target": 1.5,
"change": 1.35
},
"qed": {
"source": 0.81,
"target": 0.92,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.61,
"target": 0.95,
"change": 0.34
},
"mutagenicity": {
... | 5 | train | seen | Cc1ccccc1NC(=O)N1CCN(c2ncccc2C#N)CC1 | bbbp+plogp+qed |
mumoinstruct:train:2bf5f2d5a5e1adee | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)NCCN3CCNCC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCOC(C)(C)C3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)NCCN3CCNCC3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.06, "target": 0.94, "change": 1.0}, "qed": {"source": 0.47, "target": 0.6, "change": 0.13}, "drd2": {"source": 0.28, "target": 0.01, "change": -0.27}, "bbbp": {"source": 0.44, "target": 0.66, "change": 0.... | bbbp+plogp+qed | CCc1ncnc(-c2ccc(C(=O)NCCN3CCNCC3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCOC(C)(C)C3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.06,
"target": 0.94,
"change": 1
},
"qed": {
"source": 0.47,
"target": 0.6,
"change": 0.13
},
"drd2": {
"source": 0.28,
"target": 0.01,
"change": -0.27
},
"bbbp": {
"source": 0.44,
"target": 0.66,
"change": 0.22
},
"mutagenicity"... | 2 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCOC(C)(C)C3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+plogp+qed |
mumoinstruct:train:40e3d7212781f551 | 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 Penalized octanol-water partition coefficient (penalized logP) and increase Q... | <SMILES> O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccccc1 </SMILES> | {"source_smiles": "N=C(N)NCCOCCOCCNC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -21.71, "target": -19.51, "change": 2.2}, "qed": {"source": 0.13, "target": 0.67, "change": 0.54}, "drd2": {"source": 0.04, "target": 0.67, "change": 0.63}, "bbbp": {"source": 0.48, "target": 0.82, "change... | bbbp+plogp+qed | N=C(N)NCCOCCOCCNC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccccc1 | {
"plogp": {
"source": -21.71,
"target": -19.51,
"change": 2.2
},
"qed": {
"source": 0.13,
"target": 0.67,
"change": 0.54
},
"drd2": {
"source": 0.04,
"target": 0.67,
"change": 0.63
},
"bbbp": {
"source": 0.48,
"target": 0.82,
"change": 0.34
},
"mutageni... | 2 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:aa47f4e7217d36c8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1cc(=O)oc2nc(CO)[nH]c(=O)c12 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should onl... | <SMILES> CCc1cc(=O)oc2nc(C3CC3)[nH]c(=O)c12 </SMILES> | {"source_smiles": "CCc1cc(=O)oc2nc(CO)[nH]c(=O)c12", "properties": {"plogp": {"source": -1.2, "target": -0.18, "change": 1.02}, "qed": {"source": 0.74, "target": 0.85, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.52, "target": 0.87, "change": 0.35}, "mutagenicity": {"sour... | bbbp+plogp+qed | CCc1cc(=O)oc2nc(CO)[nH]c(=O)c12 | CCc1cc(=O)oc2nc(C3CC3)[nH]c(=O)c12 | {
"plogp": {
"source": -1.2,
"target": -0.18,
"change": 1.02
},
"qed": {
"source": 0.74,
"target": 0.85,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.52,
"target": 0.87,
"change": 0.35
},
"mutagenicity": {
... | 0 | train | seen | CCc1cc(=O)oc2nc(C3CC3)[nH]c(=O)c12 | bbbp+plogp+qed |
mumoinstruct:train:6c48650add28b284 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(=O)CC(NC(=O)c1cc2c([nH]c1=O)CC13CCN(CC4CC4)C(Cc4ccc(O)cc41)C3C2)C(N)=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP)... | <SMILES> NC(=O)c1cc2c([nH]c1=O)CC13CCN(CC4CC4)C(Cc4ccc(O)cc41)C3C2 </SMILES> | {"source_smiles": "NC(=O)CC(NC(=O)c1cc2c([nH]c1=O)CC13CCN(CC4CC4)C(Cc4ccc(O)cc41)C3C2)C(N)=O", "properties": {"plogp": {"source": -3.6, "target": -2.12, "change": 1.48}, "qed": {"source": 0.35, "target": 0.73, "change": 0.38}, "drd2": {"source": 0.1, "target": 0.95, "change": 0.85}, "bbbp": {"source": 0.57, "target": 0... | bbbp+plogp+qed | NC(=O)CC(NC(=O)c1cc2c([nH]c1=O)CC13CCN(CC4CC4)C(Cc4ccc(O)cc41)C3C2)C(N)=O | NC(=O)c1cc2c([nH]c1=O)CC13CCN(CC4CC4)C(Cc4ccc(O)cc41)C3C2 | {
"plogp": {
"source": -3.6,
"target": -2.12,
"change": 1.48
},
"qed": {
"source": 0.35,
"target": 0.73,
"change": 0.38
},
"drd2": {
"source": 0.1,
"target": 0.95,
"change": 0.85
},
"bbbp": {
"source": 0.57,
"target": 0.89,
"change": 0.32
},
"mutagenicit... | 4 | train | seen | NC(=O)c1cc2c([nH]c1=O)CC13CCN(CC4CC4)C(Cc4ccc(O)cc41)C3C2 | bbbp+plogp+qed |
mumoinstruct:train:808de034d7fae99d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+]1CCN(Cc2ccc(CNC(=O)C(C)n3cncn3)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CC(C(=O)NCc1ccc(N2CCCC2)cc1)n1cncn1 </SMILES> | {"source_smiles": "CC[NH+]1CCN(Cc2ccc(CNC(=O)C(C)n3cncn3)cc2)CC1", "properties": {"plogp": {"source": -2.42, "target": 0.29, "change": 2.71}, "qed": {"source": 0.72, "target": 0.91, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.13, "target": 0.89, "change": 0.76}, "mutagen... | bbbp+plogp+qed | CC[NH+]1CCN(Cc2ccc(CNC(=O)C(C)n3cncn3)cc2)CC1 | CC(C(=O)NCc1ccc(N2CCCC2)cc1)n1cncn1 | {
"plogp": {
"source": -2.42,
"target": 0.29,
"change": 2.71
},
"qed": {
"source": 0.72,
"target": 0.91,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.13,
"target": 0.89,
"change": 0.76
},
"mutagenicity": {
... | 4 | train | seen | CC(C(=O)NCc1ccc(N2CCCC2)cc1)n1cncn1 | bbbp+plogp+qed |
mumoinstruct:train:e4aedda0f1311831 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1C(C(=O)[O-])CCN1C(=O)c1c[nH+]cc([O-])c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> Cc1cc(C)cc(C(=O)N2CCC(C(=O)[O-])C2C)c1 </SMILES> | {"source_smiles": "CC1C(C(=O)[O-])CCN1C(=O)c1c[nH+]cc([O-])c1", "properties": {"plogp": {"source": -5.56, "target": -1.39, "change": 4.17}, "qed": {"source": 0.62, "target": 0.79, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.63, "target": 0.88, "change": 0.25}, "mutagenic... | bbbp+plogp+qed | CC1C(C(=O)[O-])CCN1C(=O)c1c[nH+]cc([O-])c1 | Cc1cc(C)cc(C(=O)N2CCC(C(=O)[O-])C2C)c1 | {
"plogp": {
"source": -5.56,
"target": -1.39,
"change": 4.17
},
"qed": {
"source": 0.62,
"target": 0.79,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.63,
"target": 0.88,
"change": 0.25
},
"mutagenicity": {
... | 2 | train | seen | Cc1cc(C)cc(C(=O)N2CCC(C(=O)[O-])C2C)c1 | bbbp+plogp+qed |
mumoinstruct:train:64e1935314add580 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNC(=O)C1CC[NH+](C(C)C(=O)Nc2cccc(N3CCCC3=O)c2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> CC(SC1CCCCC1)C(=O)Nc1cccc(N2CCCC2=O)c1 </SMILES> | {"source_smiles": "CNC(=O)C1CC[NH+](C(C)C(=O)Nc2cccc(N3CCCC3=O)c2)CC1", "properties": {"plogp": {"source": -2.23, "target": 1.78, "change": 4.01}, "qed": {"source": 0.69, "target": 0.87, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.59, "target": 0.98, "change": 0.39}, "mu... | bbbp+plogp+qed | CNC(=O)C1CC[NH+](C(C)C(=O)Nc2cccc(N3CCCC3=O)c2)CC1 | CC(SC1CCCCC1)C(=O)Nc1cccc(N2CCCC2=O)c1 | {
"plogp": {
"source": -2.23,
"target": 1.78,
"change": 4.01
},
"qed": {
"source": 0.69,
"target": 0.87,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.59,
"target": 0.98,
"change": 0.39
},
"mutagenicity": {
... | 5 | train | seen | CC(SC1CCCCC1)C(=O)Nc1cccc(N2CCCC2=O)c1 | bbbp+plogp+qed |
mumoinstruct:train:74f6fc1c2a475c9a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1cc2c(cc1O)CN(C(=S)NCCc1ccc(Cl)cc1)CCC2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> S=C(NCCc1ccc(Cl)cc1)N1CCc2ccccc2C1 </SMILES> | {"source_smiles": "Oc1cc2c(cc1O)CN(C(=S)NCCc1ccc(Cl)cc1)CCC2", "properties": {"plogp": {"source": -1.63, "target": 2.41, "change": 4.04}, "qed": {"source": 0.56, "target": 0.86, "change": 0.3}, "drd2": {"source": 0.34, "target": 0.03, "change": -0.31}, "bbbp": {"source": 0.36, "target": 0.95, "change": 0.59}, "mutageni... | bbbp+plogp+qed | Oc1cc2c(cc1O)CN(C(=S)NCCc1ccc(Cl)cc1)CCC2 | S=C(NCCc1ccc(Cl)cc1)N1CCc2ccccc2C1 | {
"plogp": {
"source": -1.63,
"target": 2.41,
"change": 4.04
},
"qed": {
"source": 0.56,
"target": 0.86,
"change": 0.3
},
"drd2": {
"source": 0.34,
"target": 0.03,
"change": -0.31
},
"bbbp": {
"source": 0.36,
"target": 0.95,
"change": 0.59
},
"mutagenici... | 0 | train | seen | S=C(NCCc1ccc(Cl)cc1)N1CCc2ccccc2C1 | bbbp+plogp+qed |
mumoinstruct:train:330014504ddf6f1e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)CN1C(=O)c2ccc(C(=O)Nc3cnc(O)nc3O)cc2C1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CC(C)CN1C(=O)c2ccc(C(=O)Nc3ccccn3)cc2C1=O </SMILES> | {"source_smiles": "CC(C)CN1C(=O)c2ccc(C(=O)Nc3cnc(O)nc3O)cc2C1=O", "properties": {"plogp": {"source": -0.14, "target": 1.48, "change": 1.62}, "qed": {"source": 0.71, "target": 0.88, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.56, "target": 0.95, "change": 0.39}, "mutagen... | bbbp+plogp+qed | CC(C)CN1C(=O)c2ccc(C(=O)Nc3cnc(O)nc3O)cc2C1=O | CC(C)CN1C(=O)c2ccc(C(=O)Nc3ccccn3)cc2C1=O | {
"plogp": {
"source": -0.14,
"target": 1.48,
"change": 1.62
},
"qed": {
"source": 0.71,
"target": 0.88,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.56,
"target": 0.95,
"change": 0.39
},
"mutagenicity": {
... | 0 | train | seen | CC(C)CN1C(=O)c2ccc(C(=O)Nc3ccccn3)cc2C1=O | bbbp+plogp+qed |
mumoinstruct:train:f52344ab8bd1d49d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1CSC(c2ccc(O)c(O)c2)N1c1ccc(O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> O=C1CSC(c2cccc(Br)c2)N1c1ccc(O)cc1 </SMILES> | {"source_smiles": "O=C1CSC(c2ccc(O)c(O)c2)N1c1ccc(O)cc1", "properties": {"plogp": {"source": 0.6, "target": 1.69, "change": 1.09}, "qed": {"source": 0.74, "target": 0.89, "change": 0.15}, "drd2": {"source": 0.03, "target": 0.01, "change": -0.02}, "bbbp": {"source": 0.51, "target": 0.87, "change": 0.36}, "mutagenicity":... | bbbp+plogp+qed | O=C1CSC(c2ccc(O)c(O)c2)N1c1ccc(O)cc1 | O=C1CSC(c2cccc(Br)c2)N1c1ccc(O)cc1 | {
"plogp": {
"source": 0.6,
"target": 1.69,
"change": 1.09
},
"qed": {
"source": 0.74,
"target": 0.89,
"change": 0.15
},
"drd2": {
"source": 0.03,
"target": 0.01,
"change": -0.02
},
"bbbp": {
"source": 0.51,
"target": 0.87,
"change": 0.36
},
"mutagenicit... | 4 | train | seen | O=C1CSC(c2cccc(Br)c2)N1c1ccc(O)cc1 | bbbp+plogp+qed |
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