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:fc5dae9ae53fcaf6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1ccc(C(=O)N2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMI... | <SMILES> CC=CC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 </SMILES> | {"source_smiles": "O=C(O)c1ccc(C(=O)N2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)cc1", "properties": {"plogp": {"source": -0.68, "target": -1.26, "change": -0.58}, "qed": {"source": 0.57, "target": 0.67, "change": 0.1}, "drd2": {"source": 0.04, "target": 0.4, "change": 0.36}, "bbbp": {"source": 0.53, "target": 0.98, "change": ... | bbbp+drd2+qed | O=C(O)c1ccc(C(=O)N2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)cc1 | CC=CC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 | {
"plogp": {
"source": -0.68,
"target": -1.26,
"change": -0.58
},
"qed": {
"source": 0.57,
"target": 0.67,
"change": 0.1
},
"drd2": {
"source": 0.04,
"target": 0.4,
"change": 0.36
},
"bbbp": {
"source": 0.53,
"target": 0.98,
"change": 0.45
},
"mutagenici... | 0 | train | seen | CC=CC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 | bbbp+drd2+qed |
mumoinstruct:train:1de6b38611f35704 | 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 DRD2 inhibition and increase QED
Your response should only... | <SMILES> CC(C)Oc1ccc(N2CCN(Cc3ccccc3)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": 2.16, "change": 0.67}, "qed": {"source": 0.33, "target": 0.61, "change": 0.28}, "drd2": {"source": 0.01, "target": 0.28, "change": 0.27}, "bbbp": {"source": 0.35, "target... | bbbp+drd2+qed | CC(C)Oc1ccc(N2CCN(Cc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)CC2)cc1NC(=O)c1cnccn1 | CC(C)Oc1ccc(N2CCN(Cc3ccccc3)CC2)cc1NC(=O)c1cnccn1 | {
"plogp": {
"source": 1.49,
"target": 2.16,
"change": 0.67
},
"qed": {
"source": 0.33,
"target": 0.61,
"change": 0.28
},
"drd2": {
"source": 0.01,
"target": 0.28,
"change": 0.27
},
"bbbp": {
"source": 0.35,
"target": 0.8,
"change": 0.45
},
"mutagenicity... | 5 | train | seen | CC(C)Oc1ccc(N2CCN(Cc3ccccc3)CC2)cc1NC(=O)c1cnccn1 | bbbp+drd2+qed |
mumoinstruct:train:96e6a9ba4a854f38 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)c1cccc(OCCNC2CCN(CC(O)c3ccnc4ccc(OC)cc34)CC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES... | <SMILES> COc1ccc2nccc(C(O)CN3CCC(NCCOc4cccc(F)c4F)CC3)c2c1 </SMILES> | {"source_smiles": "COC(=O)c1cccc(OCCNC2CCN(CC(O)c3ccnc4ccc(OC)cc34)CC2)c1", "properties": {"plogp": {"source": 0.9, "target": 1.18, "change": 0.28}, "qed": {"source": 0.34, "target": 0.48, "change": 0.14}, "drd2": {"source": 0.22, "target": 0.97, "change": 0.75}, "bbbp": {"source": 0.49, "target": 0.86, "change": 0.37}... | bbbp+drd2+qed | COC(=O)c1cccc(OCCNC2CCN(CC(O)c3ccnc4ccc(OC)cc34)CC2)c1 | COc1ccc2nccc(C(O)CN3CCC(NCCOc4cccc(F)c4F)CC3)c2c1 | {
"plogp": {
"source": 0.9,
"target": 1.18,
"change": 0.28
},
"qed": {
"source": 0.34,
"target": 0.48,
"change": 0.14
},
"drd2": {
"source": 0.22,
"target": 0.97,
"change": 0.75
},
"bbbp": {
"source": 0.49,
"target": 0.86,
"change": 0.37
},
"mutagenicity... | 4 | train | seen | COc1ccc2nccc(C(O)CN3CCC(NCCOc4cccc(F)c4F)CC3)c2c1 | bbbp+drd2+qed |
mumoinstruct:train:320f64afd3b31ed4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1NCCc2ccc3c(c21)CC(N(CCCc1c[nH]c2ccc(F)cc12)C(=O)c1ccccc1)CO3 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a va... | <SMILES> CN(CCCc1c[nH]c2ccc(F)cc12)C1COc2ccc3c(c2C1)C(=O)NCC3 </SMILES> | {"source_smiles": "O=C1NCCc2ccc3c(c21)CC(N(CCCc1c[nH]c2ccc(F)cc12)C(=O)c1ccccc1)CO3", "properties": {"plogp": {"source": 1.41, "target": 0.52, "change": -0.89}, "qed": {"source": 0.41, "target": 0.68, "change": 0.27}, "drd2": {"source": 0.06, "target": 0.99, "change": 0.93}, "bbbp": {"source": 0.61, "target": 0.93, "ch... | bbbp+drd2+qed | O=C1NCCc2ccc3c(c21)CC(N(CCCc1c[nH]c2ccc(F)cc12)C(=O)c1ccccc1)CO3 | CN(CCCc1c[nH]c2ccc(F)cc12)C1COc2ccc3c(c2C1)C(=O)NCC3 | {
"plogp": {
"source": 1.41,
"target": 0.52,
"change": -0.89
},
"qed": {
"source": 0.41,
"target": 0.68,
"change": 0.27
},
"drd2": {
"source": 0.06,
"target": 0.99,
"change": 0.93
},
"bbbp": {
"source": 0.61,
"target": 0.93,
"change": 0.32
},
"mutagenici... | 5 | train | seen | CN(CCCc1c[nH]c2ccc(F)cc12)C1COc2ccc3c(c2C1)C(=O)NCC3 | bbbp+drd2+qed |
mumoinstruct:train:9dc620a023a390b7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNCc1cc(C#CCCN2CCOCC2)ccc1Oc1ccc(SC)c(C)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES representat... | <SMILES> CNCc1cc(C#CCCN2CCOCC2)ccc1Oc1ccc(F)cc1Cl </SMILES> | {"source_smiles": "CNCc1cc(C#CCCN2CCOCC2)ccc1Oc1ccc(SC)c(C)c1", "properties": {"plogp": {"source": 1.94, "target": 1.95, "change": 0.01}, "qed": {"source": 0.54, "target": 0.74, "change": 0.2}, "drd2": {"source": 0.49, "target": 0.82, "change": 0.33}, "bbbp": {"source": 0.64, "target": 0.88, "change": 0.24}, "mutagenic... | bbbp+drd2+qed | CNCc1cc(C#CCCN2CCOCC2)ccc1Oc1ccc(SC)c(C)c1 | CNCc1cc(C#CCCN2CCOCC2)ccc1Oc1ccc(F)cc1Cl | {
"plogp": {
"source": 1.94,
"target": 1.95,
"change": 0.01
},
"qed": {
"source": 0.54,
"target": 0.74,
"change": 0.2
},
"drd2": {
"source": 0.49,
"target": 0.82,
"change": 0.33
},
"bbbp": {
"source": 0.64,
"target": 0.88,
"change": 0.24
},
"mutagenicity... | 5 | train | seen | CNCc1cc(C#CCCN2CCOCC2)ccc1Oc1ccc(F)cc1Cl | bbbp+drd2+qed |
mumoinstruct:train:57cff2fca0198a8e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)Nc1ccc(CCN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SM... | <SMILES> Fc1ccc(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1 </SMILES> | {"source_smiles": "CC(=O)Nc1ccc(CCN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1", "properties": {"plogp": {"source": 1.48, "target": 1.71, "change": 0.23}, "qed": {"source": 0.39, "target": 0.5, "change": 0.11}, "drd2": {"source": 0.42, "target": 0.79, "change": 0.37}, "bbbp": {"source": 0.65, "target": 0.9, "change": 0.... | bbbp+drd2+qed | CC(=O)Nc1ccc(CCN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1 | Fc1ccc(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1 | {
"plogp": {
"source": 1.48,
"target": 1.71,
"change": 0.23
},
"qed": {
"source": 0.39,
"target": 0.5,
"change": 0.11
},
"drd2": {
"source": 0.42,
"target": 0.79,
"change": 0.37
},
"bbbp": {
"source": 0.65,
"target": 0.9,
"change": 0.25
},
"mutagenicity"... | 2 | train | seen | Fc1ccc(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1 | bbbp+drd2+qed |
mumoinstruct:train:cd9ed8d6f1fd6167 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(c4ccccn4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a va... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C(C)C)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCN(c4ccccn4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": 1.58, "target": 1.45, "change": -0.13}, "qed": {"source": 0.4, "target": 0.56, "change": 0.16}, "drd2": {"source": 0.01, "target": 0.22, "change": 0.21}, "bbbp": {"source": 0.4, "target": 0.63, "chan... | bbbp+drd2+qed | CCc1ncnc(-c2ccc(C(=O)N3CCN(c4ccccn4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(C(C)C)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": 1.58,
"target": 1.45,
"change": -0.13
},
"qed": {
"source": 0.4,
"target": 0.56,
"change": 0.16
},
"drd2": {
"source": 0.01,
"target": 0.22,
"change": 0.21
},
"bbbp": {
"source": 0.4,
"target": 0.63,
"change": 0.23
},
"mutagenicity... | 4 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C(C)C)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+qed |
mumoinstruct:train:069d54a676f6786d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1(O)CN(S(=O)(=O)c2ccc3c(C(=O)NCC(O)CN4CCC(Oc5ccc(Cl)c(Cl)c5)CC4)c[nH]c(=O)c3c2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response shoul... | <SMILES> O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2ccccc12 </SMILES> | {"source_smiles": "CC1(O)CN(S(=O)(=O)c2ccc3c(C(=O)NCC(O)CN4CCC(Oc5ccc(Cl)c(Cl)c5)CC4)c[nH]c(=O)c3c2)C1", "properties": {"plogp": {"source": -0.44, "target": 1.05, "change": 1.49}, "qed": {"source": 0.28, "target": 0.47, "change": 0.19}, "drd2": {"source": 0.19, "target": 0.8, "change": 0.61}, "bbbp": {"source": 0.17, "... | bbbp+drd2+qed | CC1(O)CN(S(=O)(=O)c2ccc3c(C(=O)NCC(O)CN4CCC(Oc5ccc(Cl)c(Cl)c5)CC4)c[nH]c(=O)c3c2)C1 | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2ccccc12 | {
"plogp": {
"source": -0.44,
"target": 1.05,
"change": 1.49
},
"qed": {
"source": 0.28,
"target": 0.47,
"change": 0.19
},
"drd2": {
"source": 0.19,
"target": 0.8,
"change": 0.61
},
"bbbp": {
"source": 0.17,
"target": 0.52,
"change": 0.35
},
"mutagenicit... | 1 | train | seen | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2ccccc12 | bbbp+drd2+qed |
mumoinstruct:train:588bb3153c89e9b0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2CCC(O)(c1ccccc1)c1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMI... | <SMILES> CCCN1CCC2(c3ccccc3)c3cc(O)ccc3CC1C2C </SMILES> | {"source_smiles": "CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2CCC(O)(c1ccccc1)c1ccccc1", "properties": {"plogp": {"source": 1.28, "target": 0.18, "change": -1.1}, "qed": {"source": 0.34, "target": 0.91, "change": 0.57}, "drd2": {"source": 0.04, "target": 0.97, "change": 0.93}, "bbbp": {"source": 0.75, "target": 0.99, "change": 0... | bbbp+drd2+qed | CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2CCC(O)(c1ccccc1)c1ccccc1 | CCCN1CCC2(c3ccccc3)c3cc(O)ccc3CC1C2C | {
"plogp": {
"source": 1.28,
"target": 0.18,
"change": -1.1
},
"qed": {
"source": 0.34,
"target": 0.91,
"change": 0.57
},
"drd2": {
"source": 0.04,
"target": 0.97,
"change": 0.93
},
"bbbp": {
"source": 0.75,
"target": 0.99,
"change": 0.24
},
"mutagenicit... | 5 | train | seen | CCCN1CCC2(c3ccccc3)c3cc(O)ccc3CC1C2C | bbbp+drd2+qed |
mumoinstruct:train:c612e43c3bd579b5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.0, "target": 1.27, "change": 1.27}, "qed": {"source": 0.41, "target": 0.57, "change": 0.16}, "drd2": {"source": 0.1, "target": 0.46, "change": 0.36}, "bbbp": {"source": 0.51, "target": 0.8, "... | bbbp+drd2+qed | CCc1ncnc(-c2ccc(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": 0,
"target": 1.27,
"change": 1.27
},
"qed": {
"source": 0.41,
"target": 0.57,
"change": 0.16
},
"drd2": {
"source": 0.1,
"target": 0.46,
"change": 0.36
},
"bbbp": {
"source": 0.51,
"target": 0.8,
"change": 0.29
},
"mutagenicity": {... | 4 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+qed |
mumoinstruct:train:858fa4605f40fa03 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#CC(CCCN1CCC(O)(c2ccc(-c3ccccc3)cc2)CC1)(c1ccccc1)c1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid S... | <SMILES> N#CC(CCCN1CCC(O)(c2cccs2)CC1)(c1ccccc1)c1ccccc1 </SMILES> | {"source_smiles": "N#CC(CCCN1CCC(O)(c2ccc(-c3ccccc3)cc2)CC1)(c1ccccc1)c1ccccc1", "properties": {"plogp": {"source": 3.94, "target": 2.62, "change": -1.32}, "qed": {"source": 0.29, "target": 0.57, "change": 0.28}, "drd2": {"source": 0.09, "target": 0.76, "change": 0.67}, "bbbp": {"source": 0.65, "target": 0.86, "change"... | bbbp+drd2+qed | N#CC(CCCN1CCC(O)(c2ccc(-c3ccccc3)cc2)CC1)(c1ccccc1)c1ccccc1 | N#CC(CCCN1CCC(O)(c2cccs2)CC1)(c1ccccc1)c1ccccc1 | {
"plogp": {
"source": 3.94,
"target": 2.62,
"change": -1.32
},
"qed": {
"source": 0.29,
"target": 0.57,
"change": 0.28
},
"drd2": {
"source": 0.09,
"target": 0.76,
"change": 0.67
},
"bbbp": {
"source": 0.65,
"target": 0.86,
"change": 0.21
},
"mutagenici... | 0 | train | seen | N#CC(CCCN1CCC(O)(c2cccs2)CC1)(c1ccccc1)c1ccccc1 | bbbp+drd2+qed |
mumoinstruct:train:65a3611b7c561f68 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(CNC(=O)C(=O)NCC(c2cccnc2)N2CCN(c3ccccc3F)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILE... | <SMILES> O=C(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)c1cccc(Cl)c1 </SMILES> | {"source_smiles": "Cc1ccc(CNC(=O)C(=O)NCC(c2cccnc2)N2CCN(c3ccccc3F)CC2)cc1", "properties": {"plogp": {"source": 0.81, "target": 1.93, "change": 1.12}, "qed": {"source": 0.51, "target": 0.63, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.38, "change": 0.38}, "bbbp": {"source": 0.7, "target": 0.94, "change": 0.24}... | bbbp+drd2+qed | Cc1ccc(CNC(=O)C(=O)NCC(c2cccnc2)N2CCN(c3ccccc3F)CC2)cc1 | O=C(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)c1cccc(Cl)c1 | {
"plogp": {
"source": 0.81,
"target": 1.93,
"change": 1.12
},
"qed": {
"source": 0.51,
"target": 0.63,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0.38,
"change": 0.38
},
"bbbp": {
"source": 0.7,
"target": 0.94,
"change": 0.24
},
"mutagenicity": ... | 0 | train | seen | O=C(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)c1cccc(Cl)c1 | bbbp+drd2+qed |
mumoinstruct:train:55747c289fe424dc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=S(=O)(NCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2)c1ccc2ccccc2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a v... | <SMILES> CN(C)CCS(=O)(=O)NCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2 </SMILES> | {"source_smiles": "O=S(=O)(NCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2)c1ccc2ccccc2c1", "properties": {"plogp": {"source": 2.67, "target": 0.6, "change": -2.07}, "qed": {"source": 0.26, "target": 0.5, "change": 0.24}, "drd2": {"source": 0.12, "target": 0.36, "change": 0.24}, "bbbp": {"source": 0.55, "target": 0.84, "cha... | bbbp+drd2+qed | O=S(=O)(NCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2)c1ccc2ccccc2c1 | CN(C)CCS(=O)(=O)NCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2 | {
"plogp": {
"source": 2.67,
"target": 0.6,
"change": -2.07
},
"qed": {
"source": 0.26,
"target": 0.5,
"change": 0.24
},
"drd2": {
"source": 0.12,
"target": 0.36,
"change": 0.24
},
"bbbp": {
"source": 0.55,
"target": 0.84,
"change": 0.29
},
"mutagenicity... | 4 | train | seen | CN(C)CCS(=O)(=O)NCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2 | bbbp+drd2+qed |
mumoinstruct:train:f83aa18db33e7873 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1nccc1C(=O)NCc1cnc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)s1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES re... | <SMILES> CN1CCN(Cc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)CC1 </SMILES> | {"source_smiles": "Cn1nccc1C(=O)NCc1cnc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)s1", "properties": {"plogp": {"source": 1.59, "target": 1.85, "change": 0.26}, "qed": {"source": 0.47, "target": 0.59, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.47, "change": 0.47}, "bbbp": {"source": 0.61, "target": 0.97, "change": 0.36}, "... | bbbp+drd2+qed | Cn1nccc1C(=O)NCc1cnc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)s1 | CN1CCN(Cc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)CC1 | {
"plogp": {
"source": 1.59,
"target": 1.85,
"change": 0.26
},
"qed": {
"source": 0.47,
"target": 0.59,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0.47,
"change": 0.47
},
"bbbp": {
"source": 0.61,
"target": 0.97,
"change": 0.36
},
"mutagenicity":... | 5 | train | seen | CN1CCN(Cc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:e296727381b7580f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1nccc1S(=O)(=O)NCc1cnc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)s1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILE... | <SMILES> CN1CCN(Cc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)CC1 </SMILES> | {"source_smiles": "Cn1nccc1S(=O)(=O)NCc1cnc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)s1", "properties": {"plogp": {"source": 0.99, "target": 1.85, "change": 0.86}, "qed": {"source": 0.42, "target": 0.59, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.47, "change": 0.47}, "bbbp": {"source": 0.62, "target": 0.97, "change": 0.35... | bbbp+drd2+qed | Cn1nccc1S(=O)(=O)NCc1cnc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)s1 | CN1CCN(Cc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)CC1 | {
"plogp": {
"source": 0.99,
"target": 1.85,
"change": 0.86
},
"qed": {
"source": 0.42,
"target": 0.59,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0.47,
"change": 0.47
},
"bbbp": {
"source": 0.62,
"target": 0.97,
"change": 0.35
},
"mutagenicity":... | 5 | train | seen | CN1CCN(Cc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:dcd60b81c5b4360d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2cnc(C(=O)NC3CCC4(O)C5Cc6ccc(O)c7c6C4(CCN5CC4CC4)C3O7)cc2cc1OC </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain ... | <SMILES> O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccc(C(F)(F)F)cc1 </SMILES> | {"source_smiles": "COc1cc2cnc(C(=O)NC3CCC4(O)C5Cc6ccc(O)c7c6C4(CCN5CC4CC4)C3O7)cc2cc1OC", "properties": {"plogp": {"source": -19.53, "target": -18.97, "change": 0.56}, "qed": {"source": 0.42, "target": 0.58, "change": 0.16}, "drd2": {"source": 0.19, "target": 0.53, "change": 0.34}, "bbbp": {"source": 0.69, "target": 0.... | bbbp+drd2+qed | COc1cc2cnc(C(=O)NC3CCC4(O)C5Cc6ccc(O)c7c6C4(CCN5CC4CC4)C3O7)cc2cc1OC | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccc(C(F)(F)F)cc1 | {
"plogp": {
"source": -19.53,
"target": -18.97,
"change": 0.56
},
"qed": {
"source": 0.42,
"target": 0.58,
"change": 0.16
},
"drd2": {
"source": 0.19,
"target": 0.53,
"change": 0.34
},
"bbbp": {
"source": 0.69,
"target": 0.89,
"change": 0.2
},
"mutageni... | 4 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccc(C(F)(F)F)cc1 | bbbp+drd2+qed |
mumoinstruct:train:4ded45aa9c421d91 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1NC1CCC(NC(=O)C(N)C(C)C)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain ... | <SMILES> CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1NC1CCN(CCN(C)C)CC1 </SMILES> | {"source_smiles": "CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1NC1CCC(NC(=O)C(N)C(C)C)CC1", "properties": {"plogp": {"source": 2.41, "target": 2.82, "change": 0.41}, "qed": {"source": 0.27, "target": 0.41, "change": 0.14}, "drd2": {"source": 0.05, "target": 0.62, "change": 0.57}, "bbbp": {"source": 0.48, "target": 0.88, ... | bbbp+drd2+qed | CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1NC1CCC(NC(=O)C(N)C(C)C)CC1 | CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1NC1CCN(CCN(C)C)CC1 | {
"plogp": {
"source": 2.41,
"target": 2.82,
"change": 0.41
},
"qed": {
"source": 0.27,
"target": 0.41,
"change": 0.14
},
"drd2": {
"source": 0.05,
"target": 0.62,
"change": 0.57
},
"bbbp": {
"source": 0.48,
"target": 0.88,
"change": 0.4
},
"mutagenicity... | 4 | train | seen | CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1NC1CCN(CCN(C)C)CC1 | bbbp+drd2+qed |
mumoinstruct:train:f15893b2cbcb7075 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a val... | <SMILES> NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "CC(=O)NCC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -21.95, "target": -20.83, "change": 1.12}, "qed": {"source": 0.35, "target": 0.75, "change": 0.4}, "drd2": {"source": 0.02, "target": 0.87, "change": 0.85}, "bbbp": {"source": 0.56, "target": 0.95, "c... | bbbp+drd2+qed | CC(=O)NCC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -21.95,
"target": -20.83,
"change": 1.12
},
"qed": {
"source": 0.35,
"target": 0.75,
"change": 0.4
},
"drd2": {
"source": 0.02,
"target": 0.87,
"change": 0.85
},
"bbbp": {
"source": 0.56,
"target": 0.95,
"change": 0.39
},
"mutageni... | 4 | train | seen | NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | bbbp+drd2+qed |
mumoinstruct:train:8736944319661fe0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4ccc([N+](=O)[O-])cc4F)CC3)cc21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a ... | <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CCCN(C)C)CC3)cc21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4ccc([N+](=O)[O-])cc4F)CC3)cc21", "properties": {"plogp": {"source": 1.35, "target": 0.56, "change": -0.79}, "qed": {"source": 0.46, "target": 0.76, "change": 0.3}, "drd2": {"source": 0.01, "target": 0.5, "change": 0.49}, "bbbp": {"source": 0.22, "target": 0.6, "cha... | bbbp+drd2+qed | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4ccc([N+](=O)[O-])cc4F)CC3)cc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CCCN(C)C)CC3)cc21 | {
"plogp": {
"source": 1.35,
"target": 0.56,
"change": -0.79
},
"qed": {
"source": 0.46,
"target": 0.76,
"change": 0.3
},
"drd2": {
"source": 0.01,
"target": 0.5,
"change": 0.49
},
"bbbp": {
"source": 0.22,
"target": 0.6,
"change": 0.38
},
"mutagenicity"... | 1 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CCCN(C)C)CC3)cc21 | bbbp+drd2+qed |
mumoinstruct:train:8f7e363fb9726c20 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)CCCOc1ccc2c(=O)cc(-c3ccc(O)c(O)c3)oc2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES represent... | <SMILES> CN(C)CCCOc1ccc2c(=O)cc(-c3ccccc3)oc2c1 </SMILES> | {"source_smiles": "CN(C)CCCOc1ccc2c(=O)cc(-c3ccc(O)c(O)c3)oc2c1", "properties": {"plogp": {"source": 1.58, "target": 2.34, "change": 0.76}, "qed": {"source": 0.52, "target": 0.65, "change": 0.13}, "drd2": {"source": 0.15, "target": 0.5, "change": 0.35}, "bbbp": {"source": 0.62, "target": 0.95, "change": 0.33}, "mutagen... | bbbp+drd2+qed | CN(C)CCCOc1ccc2c(=O)cc(-c3ccc(O)c(O)c3)oc2c1 | CN(C)CCCOc1ccc2c(=O)cc(-c3ccccc3)oc2c1 | {
"plogp": {
"source": 1.58,
"target": 2.34,
"change": 0.76
},
"qed": {
"source": 0.52,
"target": 0.65,
"change": 0.13
},
"drd2": {
"source": 0.15,
"target": 0.5,
"change": 0.35
},
"bbbp": {
"source": 0.62,
"target": 0.95,
"change": 0.33
},
"mutagenicity... | 5 | train | seen | CN(C)CCCOc1ccc2c(=O)cc(-c3ccccc3)oc2c1 | bbbp+drd2+qed |
mumoinstruct:train:08947405c5cc5dac | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(CC(=O)NCCO)c4ccccc43)CC2)C(C)C)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a v... | <SMILES> COc1ccc(C)c(OC(CCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)C(C)C)c1 </SMILES> | {"source_smiles": "COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(CC(=O)NCCO)c4ccccc43)CC2)C(C)C)c1", "properties": {"plogp": {"source": 0.63, "target": 1.9, "change": 1.27}, "qed": {"source": 0.37, "target": 0.55, "change": 0.18}, "drd2": {"source": 0.06, "target": 0.7, "change": 0.64}, "bbbp": {"source": 0.39, "target": 0.82, "chan... | bbbp+drd2+qed | COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(CC(=O)NCCO)c4ccccc43)CC2)C(C)C)c1 | COc1ccc(C)c(OC(CCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)C(C)C)c1 | {
"plogp": {
"source": 0.63,
"target": 1.9,
"change": 1.27
},
"qed": {
"source": 0.37,
"target": 0.55,
"change": 0.18
},
"drd2": {
"source": 0.06,
"target": 0.7,
"change": 0.64
},
"bbbp": {
"source": 0.39,
"target": 0.82,
"change": 0.43
},
"mutagenicity"... | 5 | train | seen | COc1ccc(C)c(OC(CCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)C(C)C)c1 | bbbp+drd2+qed |
mumoinstruct:train:64a15a316d3384d2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCn1ccnc1[N+](=O)[O-] </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMIL... | <SMILES> COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN1CC2(COC2)C1 </SMILES> | {"source_smiles": "COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCn1ccnc1[N+](=O)[O-]", "properties": {"plogp": {"source": 1.99, "target": 1.16, "change": -0.83}, "qed": {"source": 0.31, "target": 0.59, "change": 0.28}, "drd2": {"source": 0.01, "target": 0.27, "change": 0.26}, "bbbp": {"source": 0.65, "target": 0.88, "change": 0... | bbbp+drd2+qed | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCn1ccnc1[N+](=O)[O-] | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN1CC2(COC2)C1 | {
"plogp": {
"source": 1.99,
"target": 1.16,
"change": -0.83
},
"qed": {
"source": 0.31,
"target": 0.59,
"change": 0.28
},
"drd2": {
"source": 0.01,
"target": 0.27,
"change": 0.26
},
"bbbp": {
"source": 0.65,
"target": 0.88,
"change": 0.23
},
"mutagenici... | 1 | train | seen | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN1CC2(COC2)C1 | bbbp+drd2+qed |
mumoinstruct:train:3a6ed8b9fff2dad3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)C(C#N)=Cc3ccncc3)c2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only conta... | <SMILES> COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)CCN(C)C)c2)n1 </SMILES> | {"source_smiles": "COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)C(C#N)=Cc3ccncc3)c2)n1", "properties": {"plogp": {"source": 2.39, "target": 1.98, "change": -0.41}, "qed": {"source": 0.19, "target": 0.39, "change": 0.2}, "drd2": {"source": 0.04, "target": 0.37, "change": 0.33}, "bbbp": {"source": 0.23, "target": 0.5... | bbbp+drd2+qed | COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)C(C#N)=Cc3ccncc3)c2)n1 | COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)CCN(C)C)c2)n1 | {
"plogp": {
"source": 2.39,
"target": 1.98,
"change": -0.41
},
"qed": {
"source": 0.19,
"target": 0.39,
"change": 0.2
},
"drd2": {
"source": 0.04,
"target": 0.37,
"change": 0.33
},
"bbbp": {
"source": 0.23,
"target": 0.52,
"change": 0.29
},
"mutagenicit... | 2 | train | seen | COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)CCN(C)C)c2)n1 | bbbp+drd2+qed |
mumoinstruct:train:d9d1dd804b474cff | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1c(O)c(Cc2ccc(Cl)cc2)nc2c3c(ccc12)CCN(C(=O)c1ccccc1)C3 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid... | <SMILES> CCN1CCc2ccc3c(C(=O)O)c(O)c(Cc4ccc(Cl)cc4)nc3c2C1 </SMILES> | {"source_smiles": "O=C(O)c1c(O)c(Cc2ccc(Cl)cc2)nc2c3c(ccc12)CCN(C(=O)c1ccccc1)C3", "properties": {"plogp": {"source": 2.62, "target": 1.97, "change": -0.65}, "qed": {"source": 0.43, "target": 0.69, "change": 0.26}, "drd2": {"source": 0.01, "target": 0.33, "change": 0.32}, "bbbp": {"source": 0.09, "target": 0.39, "chang... | bbbp+drd2+qed | O=C(O)c1c(O)c(Cc2ccc(Cl)cc2)nc2c3c(ccc12)CCN(C(=O)c1ccccc1)C3 | CCN1CCc2ccc3c(C(=O)O)c(O)c(Cc4ccc(Cl)cc4)nc3c2C1 | {
"plogp": {
"source": 2.62,
"target": 1.97,
"change": -0.65
},
"qed": {
"source": 0.43,
"target": 0.69,
"change": 0.26
},
"drd2": {
"source": 0.01,
"target": 0.33,
"change": 0.32
},
"bbbp": {
"source": 0.09,
"target": 0.39,
"change": 0.3
},
"mutagenicit... | 0 | train | seen | CCN1CCc2ccc3c(C(=O)O)c(O)c(Cc4ccc(Cl)cc4)nc3c2C1 | bbbp+drd2+qed |
mumoinstruct:train:86105d1097ef2dd7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#Cc1cccc(-c2ccc(C3(CCC(=O)Nc4ccc(F)c(F)c4)CCN(C(=O)OCc4ccccc4)CC3)cc2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only con... | <SMILES> N#Cc1cccc(-c2ccc(C3(CCC(=O)Nc4ccc(F)c(F)c4)CCN(CC4CC4)CC3)cc2)c1 </SMILES> | {"source_smiles": "N#Cc1cccc(-c2ccc(C3(CCC(=O)Nc4ccc(F)c(F)c4)CCN(C(=O)OCc4ccccc4)CC3)cc2)c1", "properties": {"plogp": {"source": 4.24, "target": 3.65, "change": -0.59}, "qed": {"source": 0.23, "target": 0.38, "change": 0.15}, "drd2": {"source": 0.04, "target": 0.75, "change": 0.71}, "bbbp": {"source": 0.59, "target": ... | bbbp+drd2+qed | N#Cc1cccc(-c2ccc(C3(CCC(=O)Nc4ccc(F)c(F)c4)CCN(C(=O)OCc4ccccc4)CC3)cc2)c1 | N#Cc1cccc(-c2ccc(C3(CCC(=O)Nc4ccc(F)c(F)c4)CCN(CC4CC4)CC3)cc2)c1 | {
"plogp": {
"source": 4.24,
"target": 3.65,
"change": -0.59
},
"qed": {
"source": 0.23,
"target": 0.38,
"change": 0.15
},
"drd2": {
"source": 0.04,
"target": 0.75,
"change": 0.71
},
"bbbp": {
"source": 0.59,
"target": 0.95,
"change": 0.36
},
"mutagenici... | 5 | train | seen | N#Cc1cccc(-c2ccc(C3(CCC(=O)Nc4ccc(F)c(F)c4)CCN(CC4CC4)CC3)cc2)c1 | bbbp+drd2+qed |
mumoinstruct:train:64d0edf5de020383 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#Cc1cc(Nc2nc(NC3CC3)c3ncc(C#N)n3n2)c(Cl)c(C2CCN(C3CC(CO)(CO)C3)CC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contai... | <SMILES> N#Cc1cc(Nc2nc(NC3CC3)c3ncc(C#N)n3n2)c(Cl)c(C2CCN(CCC(F)(F)F)CC2)c1 </SMILES> | {"source_smiles": "N#Cc1cc(Nc2nc(NC3CC3)c3ncc(C#N)n3n2)c(Cl)c(C2CCN(C3CC(CO)(CO)C3)CC2)c1", "properties": {"plogp": {"source": -0.02, "target": 1.52, "change": 1.54}, "qed": {"source": 0.33, "target": 0.44, "change": 0.11}, "drd2": {"source": 0.16, "target": 0.46, "change": 0.3}, "bbbp": {"source": 0.58, "target": 0.79... | bbbp+drd2+qed | N#Cc1cc(Nc2nc(NC3CC3)c3ncc(C#N)n3n2)c(Cl)c(C2CCN(C3CC(CO)(CO)C3)CC2)c1 | N#Cc1cc(Nc2nc(NC3CC3)c3ncc(C#N)n3n2)c(Cl)c(C2CCN(CCC(F)(F)F)CC2)c1 | {
"plogp": {
"source": -0.02,
"target": 1.52,
"change": 1.54
},
"qed": {
"source": 0.33,
"target": 0.44,
"change": 0.11
},
"drd2": {
"source": 0.16,
"target": 0.46,
"change": 0.3
},
"bbbp": {
"source": 0.58,
"target": 0.79,
"change": 0.21
},
"mutagenicit... | 1 | train | seen | N#Cc1cc(Nc2nc(NC3CC3)c3ncc(C#N)n3n2)c(Cl)c(C2CCN(CCC(F)(F)F)CC2)c1 | bbbp+drd2+qed |
mumoinstruct:train:62eb094fed347d29 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCNS(=O)(=O)c1ccc(OC)c(C(=O)NCCN(C)Cc2ccccc2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES repres... | <SMILES> COc1ccc(OC)c(C(=O)NCCN(C)Cc2ccccc2)c1 </SMILES> | {"source_smiles": "CCNS(=O)(=O)c1ccc(OC)c(C(=O)NCCN(C)Cc2ccccc2)c1", "properties": {"plogp": {"source": 0.96, "target": 1.78, "change": 0.82}, "qed": {"source": 0.63, "target": 0.81, "change": 0.18}, "drd2": {"source": 0.03, "target": 0.39, "change": 0.36}, "bbbp": {"source": 0.66, "target": 0.92, "change": 0.26}, "mut... | bbbp+drd2+qed | CCNS(=O)(=O)c1ccc(OC)c(C(=O)NCCN(C)Cc2ccccc2)c1 | COc1ccc(OC)c(C(=O)NCCN(C)Cc2ccccc2)c1 | {
"plogp": {
"source": 0.96,
"target": 1.78,
"change": 0.82
},
"qed": {
"source": 0.63,
"target": 0.81,
"change": 0.18
},
"drd2": {
"source": 0.03,
"target": 0.39,
"change": 0.36
},
"bbbp": {
"source": 0.66,
"target": 0.92,
"change": 0.26
},
"mutagenicit... | 2 | train | seen | COc1ccc(OC)c(C(=O)NCCN(C)Cc2ccccc2)c1 | bbbp+drd2+qed |
mumoinstruct:train:66616c19be8676ee | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#Cc1cccc(OCCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES repr... | <SMILES> N#Cc1ccc(OCCCN2CCC(C(O)(c3ccccc3)C3CC3)CC2)cc1 </SMILES> | {"source_smiles": "N#Cc1cccc(OCCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)c1", "properties": {"plogp": {"source": 2.82, "target": 1.72, "change": -1.1}, "qed": {"source": 0.52, "target": 0.68, "change": 0.16}, "drd2": {"source": 0.23, "target": 0.49, "change": 0.26}, "bbbp": {"source": 0.62, "target": 0.86, "change": 0.24}, "m... | bbbp+drd2+qed | N#Cc1cccc(OCCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)c1 | N#Cc1ccc(OCCCN2CCC(C(O)(c3ccccc3)C3CC3)CC2)cc1 | {
"plogp": {
"source": 2.82,
"target": 1.72,
"change": -1.1
},
"qed": {
"source": 0.52,
"target": 0.68,
"change": 0.16
},
"drd2": {
"source": 0.23,
"target": 0.49,
"change": 0.26
},
"bbbp": {
"source": 0.62,
"target": 0.86,
"change": 0.24
},
"mutagenicit... | 1 | train | seen | N#Cc1ccc(OCCCN2CCC(C(O)(c3ccccc3)C3CC3)CC2)cc1 | bbbp+drd2+qed |
mumoinstruct:train:9b39f0769bc4f8c3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid... | <SMILES> Oc1ccc2c3c1OC1C(O)CCC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -27.7, "change": -6.1}, "qed": {"source": 0.34, "target": 0.76, "change": 0.42}, "drd2": {"source": 0.06, "target": 0.78, "change": 0.72}, "bbbp": {"source": 0.52, "target": 0.93, "chan... | bbbp+drd2+qed | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | Oc1ccc2c3c1OC1C(O)CCC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -21.6,
"target": -27.7,
"change": -6.1
},
"qed": {
"source": 0.34,
"target": 0.76,
"change": 0.42
},
"drd2": {
"source": 0.06,
"target": 0.78,
"change": 0.72
},
"bbbp": {
"source": 0.52,
"target": 0.93,
"change": 0.41
},
"mutagenic... | 4 | train | seen | Oc1ccc2c3c1OC1C(O)CCC4(O)C(C2)N(CC2CC2)CCC314 | bbbp+drd2+qed |
mumoinstruct:train:9b732ed93ebc4941 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(S(=O)(=O)N2CCN(c3ccc(N4CC(Cn5ccnn5)OC4=O)cc3F)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid... | <SMILES> Nc1ccc(CN2CCN(c3ccc(N4CC(Cn5ccnn5)OC4=O)cc3F)CC2)cc1 </SMILES> | {"source_smiles": "COc1ccc(S(=O)(=O)N2CCN(c3ccc(N4CC(Cn5ccnn5)OC4=O)cc3F)CC2)cc1", "properties": {"plogp": {"source": -0.21, "target": 0.08, "change": 0.29}, "qed": {"source": 0.47, "target": 0.58, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.36, "change": 0.36}, "bbbp": {"source": 0.35, "target": 0.55, "change... | bbbp+drd2+qed | COc1ccc(S(=O)(=O)N2CCN(c3ccc(N4CC(Cn5ccnn5)OC4=O)cc3F)CC2)cc1 | Nc1ccc(CN2CCN(c3ccc(N4CC(Cn5ccnn5)OC4=O)cc3F)CC2)cc1 | {
"plogp": {
"source": -0.21,
"target": 0.08,
"change": 0.29
},
"qed": {
"source": 0.47,
"target": 0.58,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0.36,
"change": 0.36
},
"bbbp": {
"source": 0.35,
"target": 0.55,
"change": 0.2
},
"mutagenicity":... | 5 | train | seen | Nc1ccc(CN2CCN(c3ccc(N4CC(Cn5ccnn5)OC4=O)cc3F)CC2)cc1 | bbbp+drd2+qed |
mumoinstruct:train:b282e5c49f11c4d1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Nc1cccc(Nc2nc(N)c(C(=O)c3cccc(F)c3)s2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES representatio... | <SMILES> Nc1nc(NC2CCNCC2)sc1C(=O)c1cccc(F)c1 </SMILES> | {"source_smiles": "Nc1cccc(Nc2nc(N)c(C(=O)c3cccc(F)c3)s2)c1", "properties": {"plogp": {"source": 1.78, "target": 0.7, "change": -1.08}, "qed": {"source": 0.5, "target": 0.75, "change": 0.25}, "drd2": {"source": 0.0, "target": 0.26, "change": 0.26}, "bbbp": {"source": 0.68, "target": 0.96, "change": 0.28}, "mutagenicity... | bbbp+drd2+qed | Nc1cccc(Nc2nc(N)c(C(=O)c3cccc(F)c3)s2)c1 | Nc1nc(NC2CCNCC2)sc1C(=O)c1cccc(F)c1 | {
"plogp": {
"source": 1.78,
"target": 0.7,
"change": -1.08
},
"qed": {
"source": 0.5,
"target": 0.75,
"change": 0.25
},
"drd2": {
"source": 0,
"target": 0.26,
"change": 0.26
},
"bbbp": {
"source": 0.68,
"target": 0.96,
"change": 0.28
},
"mutagenicity": ... | 0 | train | seen | Nc1nc(NC2CCNCC2)sc1C(=O)c1cccc(F)c1 | bbbp+drd2+qed |
mumoinstruct:train:cf3db327b24fe8a2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CC1CC(O)CO1)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES r... | <SMILES> CC(C)(C)CC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 </SMILES> | {"source_smiles": "O=C(CC1CC(O)CO1)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1", "properties": {"plogp": {"source": -1.02, "target": 1.44, "change": 2.46}, "qed": {"source": 0.64, "target": 0.75, "change": 0.11}, "drd2": {"source": 0.28, "target": 0.78, "change": 0.5}, "bbbp": {"source": 0.76, "target": 0.97, "change": 0.21},... | bbbp+drd2+qed | O=C(CC1CC(O)CO1)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | CC(C)(C)CC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | {
"plogp": {
"source": -1.02,
"target": 1.44,
"change": 2.46
},
"qed": {
"source": 0.64,
"target": 0.75,
"change": 0.11
},
"drd2": {
"source": 0.28,
"target": 0.78,
"change": 0.5
},
"bbbp": {
"source": 0.76,
"target": 0.97,
"change": 0.21
},
"mutagenicit... | 2 | train | seen | CC(C)(C)CC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:266b9d45cb6dbbe0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cccc(CCc2ccccc2OCc2ccccc2OC)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES representation of t... | <SMILES> COc1cccc(CCc2ccccc2OCCN2CCN(C)CC2)c1 </SMILES> | {"source_smiles": "COc1cccc(CCc2ccccc2OCc2ccccc2OC)c1", "properties": {"plogp": {"source": 3.52, "target": 1.97, "change": -1.55}, "qed": {"source": 0.57, "target": 0.73, "change": 0.16}, "drd2": {"source": 0.01, "target": 0.83, "change": 0.82}, "bbbp": {"source": 0.54, "target": 0.97, "change": 0.43}, "mutagenicity": ... | bbbp+drd2+qed | COc1cccc(CCc2ccccc2OCc2ccccc2OC)c1 | COc1cccc(CCc2ccccc2OCCN2CCN(C)CC2)c1 | {
"plogp": {
"source": 3.52,
"target": 1.97,
"change": -1.55
},
"qed": {
"source": 0.57,
"target": 0.73,
"change": 0.16
},
"drd2": {
"source": 0.01,
"target": 0.83,
"change": 0.82
},
"bbbp": {
"source": 0.54,
"target": 0.97,
"change": 0.43
},
"mutagenici... | 4 | train | seen | COc1cccc(CCc2ccccc2OCCN2CCN(C)CC2)c1 | bbbp+drd2+qed |
mumoinstruct:train:9bb4dbbfb781cf9a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1cc2c(cc1Cc1ccccc1)OC(CCc1ccccc1)C2 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES representation o... | <SMILES> C=CCc1cc2c(cc1O)CC(CCc1ccccc1)O2 </SMILES> | {"source_smiles": "Oc1cc2c(cc1Cc1ccccc1)OC(CCc1ccccc1)C2", "properties": {"plogp": {"source": 2.51, "target": 1.62, "change": -0.89}, "qed": {"source": 0.72, "target": 0.84, "change": 0.12}, "drd2": {"source": 0.05, "target": 0.35, "change": 0.3}, "bbbp": {"source": 0.42, "target": 0.7, "change": 0.28}, "mutagenicity":... | bbbp+drd2+qed | Oc1cc2c(cc1Cc1ccccc1)OC(CCc1ccccc1)C2 | C=CCc1cc2c(cc1O)CC(CCc1ccccc1)O2 | {
"plogp": {
"source": 2.51,
"target": 1.62,
"change": -0.89
},
"qed": {
"source": 0.72,
"target": 0.84,
"change": 0.12
},
"drd2": {
"source": 0.05,
"target": 0.35,
"change": 0.3
},
"bbbp": {
"source": 0.42,
"target": 0.7,
"change": 0.28
},
"mutagenicity... | 0 | train | seen | C=CCc1cc2c(cc1O)CC(CCc1ccccc1)O2 | bbbp+drd2+qed |
mumoinstruct:train:bfd0732dd97cb9f1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cccc(C)c1NC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES repr... | <SMILES> NC(=O)COc1cccc(OCCNCC(O)COc2ccccc2)c1 </SMILES> | {"source_smiles": "Cc1cccc(C)c1NC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1", "properties": {"plogp": {"source": 1.66, "target": -0.16, "change": -1.82}, "qed": {"source": 0.33, "target": 0.49, "change": 0.16}, "drd2": {"source": 0.02, "target": 0.31, "change": 0.29}, "bbbp": {"source": 0.33, "target": 0.67, "change": 0.34}, ... | bbbp+drd2+qed | Cc1cccc(C)c1NC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1 | NC(=O)COc1cccc(OCCNCC(O)COc2ccccc2)c1 | {
"plogp": {
"source": 1.66,
"target": -0.16,
"change": -1.82
},
"qed": {
"source": 0.33,
"target": 0.49,
"change": 0.16
},
"drd2": {
"source": 0.02,
"target": 0.31,
"change": 0.29
},
"bbbp": {
"source": 0.33,
"target": 0.67,
"change": 0.34
},
"mutagenic... | 2 | train | seen | NC(=O)COc1cccc(OCCNCC(O)COc2ccccc2)c1 | bbbp+drd2+qed |
mumoinstruct:train:8d8b2cae2f883f69 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OCC(c1ccccc1)N1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES r... | <SMILES> c1cnc(N2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)nc1 </SMILES> | {"source_smiles": "OCC(c1ccccc1)N1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1", "properties": {"plogp": {"source": 0.59, "target": 0.58, "change": -0.01}, "qed": {"source": 0.45, "target": 0.55, "change": 0.1}, "drd2": {"source": 0.4, "target": 0.73, "change": 0.33}, "bbbp": {"source": 0.59, "target": 0.83, "change": 0.24}, ... | bbbp+drd2+qed | OCC(c1ccccc1)N1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 | c1cnc(N2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)nc1 | {
"plogp": {
"source": 0.59,
"target": 0.58,
"change": -0.01
},
"qed": {
"source": 0.45,
"target": 0.55,
"change": 0.1
},
"drd2": {
"source": 0.4,
"target": 0.73,
"change": 0.33
},
"bbbp": {
"source": 0.59,
"target": 0.83,
"change": 0.24
},
"mutagenicity... | 2 | train | seen | c1cnc(N2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)nc1 | bbbp+drd2+qed |
mumoinstruct:train:2c2037b1f792c42c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCn1ccnc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES represent... | <SMILES> COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN1CC2(COC2)C1 </SMILES> | {"source_smiles": "COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCn1ccnc1", "properties": {"plogp": {"source": 2.33, "target": 1.16, "change": -1.17}, "qed": {"source": 0.48, "target": 0.59, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.27, "change": 0.26}, "bbbp": {"source": 0.57, "target": 0.88, "change": 0.31}, "mutag... | bbbp+drd2+qed | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCn1ccnc1 | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN1CC2(COC2)C1 | {
"plogp": {
"source": 2.33,
"target": 1.16,
"change": -1.17
},
"qed": {
"source": 0.48,
"target": 0.59,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0.27,
"change": 0.26
},
"bbbp": {
"source": 0.57,
"target": 0.88,
"change": 0.31
},
"mutagenici... | 2 | train | seen | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN1CC2(COC2)C1 | bbbp+drd2+qed |
mumoinstruct:train:29aaf5fc043e9c73 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CCC2=C(C1)c1c(O)cc(C(C)CCCc3ccccc3)cc1OC2(C)C </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES repre... | <SMILES> CC1CCC2=C(C1)c1c(O)cc(C(C)CCCN(C)C)cc1OC2(C)C </SMILES> | {"source_smiles": "CC1CCC2=C(C1)c1c(O)cc(C(C)CCCc3ccccc3)cc1OC2(C)C", "properties": {"plogp": {"source": 3.02, "target": 1.56, "change": -1.46}, "qed": {"source": 0.58, "target": 0.75, "change": 0.17}, "drd2": {"source": 0.14, "target": 0.47, "change": 0.33}, "bbbp": {"source": 0.67, "target": 0.97, "change": 0.3}, "mu... | bbbp+drd2+qed | CC1CCC2=C(C1)c1c(O)cc(C(C)CCCc3ccccc3)cc1OC2(C)C | CC1CCC2=C(C1)c1c(O)cc(C(C)CCCN(C)C)cc1OC2(C)C | {
"plogp": {
"source": 3.02,
"target": 1.56,
"change": -1.46
},
"qed": {
"source": 0.58,
"target": 0.75,
"change": 0.17
},
"drd2": {
"source": 0.14,
"target": 0.47,
"change": 0.33
},
"bbbp": {
"source": 0.67,
"target": 0.97,
"change": 0.3
},
"mutagenicit... | 4 | train | seen | CC1CCC2=C(C1)c1c(O)cc(C(C)CCCN(C)C)cc1OC2(C)C | bbbp+drd2+qed |
mumoinstruct:train:c92c3c45503a69e8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NC3CCN(Cc4ccccc4)CC3)cc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMI... | <SMILES> CC(C)(C)c1ccc(C(=O)NC2CCN(Cc3ccccc3)CC2)cc1 </SMILES> | {"source_smiles": "Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NC3CCN(Cc4ccccc4)CC3)cc2)cc1", "properties": {"plogp": {"source": 2.42, "target": 3.05, "change": 0.63}, "qed": {"source": 0.52, "target": 0.89, "change": 0.37}, "drd2": {"source": 0.01, "target": 0.26, "change": 0.25}, "bbbp": {"source": 0.67, "target": 0.97, "change": 0... | bbbp+drd2+qed | Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NC3CCN(Cc4ccccc4)CC3)cc2)cc1 | CC(C)(C)c1ccc(C(=O)NC2CCN(Cc3ccccc3)CC2)cc1 | {
"plogp": {
"source": 2.42,
"target": 3.05,
"change": 0.63
},
"qed": {
"source": 0.52,
"target": 0.89,
"change": 0.37
},
"drd2": {
"source": 0.01,
"target": 0.26,
"change": 0.25
},
"bbbp": {
"source": 0.67,
"target": 0.97,
"change": 0.3
},
"mutagenicity... | 2 | train | seen | CC(C)(C)c1ccc(C(=O)NC2CCN(Cc3ccccc3)CC2)cc1 | bbbp+drd2+qed |
mumoinstruct:train:d88e586407d36d09 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccccc1SCCOc1c(OC)ccc2cc3[n+](cc12)CCc1cc2c(cc1-3)OCO2 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMI... | <SMILES> CCCN(CCC)CCCOc1c(OC)ccc2cc3[n+](cc12)CCc1cc2c(cc1-3)OCO2 </SMILES> | {"source_smiles": "COc1ccccc1SCCOc1c(OC)ccc2cc3[n+](cc12)CCc1cc2c(cc1-3)OCO2", "properties": {"plogp": {"source": 2.25, "target": 1.99, "change": -0.26}, "qed": {"source": 0.2, "target": 0.31, "change": 0.11}, "drd2": {"source": 0.02, "target": 0.3, "change": 0.28}, "bbbp": {"source": 0.62, "target": 0.9, "change": 0.2... | bbbp+drd2+qed | COc1ccccc1SCCOc1c(OC)ccc2cc3[n+](cc12)CCc1cc2c(cc1-3)OCO2 | CCCN(CCC)CCCOc1c(OC)ccc2cc3[n+](cc12)CCc1cc2c(cc1-3)OCO2 | {
"plogp": {
"source": 2.25,
"target": 1.99,
"change": -0.26
},
"qed": {
"source": 0.2,
"target": 0.31,
"change": 0.11
},
"drd2": {
"source": 0.02,
"target": 0.3,
"change": 0.28
},
"bbbp": {
"source": 0.62,
"target": 0.9,
"change": 0.28
},
"mutagenicity"... | 2 | train | seen | CCCN(CCC)CCCOc1c(OC)ccc2cc3[n+](cc12)CCc1cc2c(cc1-3)OCO2 | bbbp+drd2+qed |
mumoinstruct:train:93c19df703b3951e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)C(C)(C)c3ccc(Cl)cc3)cc2F)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain... | <SMILES> CCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(-c3ccccc3)cc2F)CC1 </SMILES> | {"source_smiles": "CCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)C(C)(C)c3ccc(Cl)cc3)cc2F)CC1", "properties": {"plogp": {"source": 2.78, "target": 2.61, "change": -0.17}, "qed": {"source": 0.34, "target": 0.5, "change": 0.16}, "drd2": {"source": 0.15, "target": 0.87, "change": 0.72}, "bbbp": {"source": 0.59, "target": 0.89,... | bbbp+drd2+qed | CCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)C(C)(C)c3ccc(Cl)cc3)cc2F)CC1 | CCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(-c3ccccc3)cc2F)CC1 | {
"plogp": {
"source": 2.78,
"target": 2.61,
"change": -0.17
},
"qed": {
"source": 0.34,
"target": 0.5,
"change": 0.16
},
"drd2": {
"source": 0.15,
"target": 0.87,
"change": 0.72
},
"bbbp": {
"source": 0.59,
"target": 0.89,
"change": 0.3
},
"mutagenicity... | 4 | train | seen | CCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(-c3ccccc3)cc2F)CC1 | bbbp+drd2+qed |
mumoinstruct:train:59cf4429b86d91cc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COCCNC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES representati... | <SMILES> NC(=O)COc1cccc(OCCNCC(O)COc2ccccc2)c1 </SMILES> | {"source_smiles": "COCCNC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1", "properties": {"plogp": {"source": -0.02, "target": -0.16, "change": -0.14}, "qed": {"source": 0.37, "target": 0.49, "change": 0.12}, "drd2": {"source": 0.1, "target": 0.31, "change": 0.21}, "bbbp": {"source": 0.31, "target": 0.67, "change": 0.36}, "mutagen... | bbbp+drd2+qed | COCCNC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1 | NC(=O)COc1cccc(OCCNCC(O)COc2ccccc2)c1 | {
"plogp": {
"source": -0.02,
"target": -0.16,
"change": -0.14
},
"qed": {
"source": 0.37,
"target": 0.49,
"change": 0.12
},
"drd2": {
"source": 0.1,
"target": 0.31,
"change": 0.21
},
"bbbp": {
"source": 0.31,
"target": 0.67,
"change": 0.36
},
"mutagenic... | 1 | train | seen | NC(=O)COc1cccc(OCCNCC(O)COc2ccccc2)c1 | bbbp+drd2+qed |
mumoinstruct:train:fc7baec21b59b07b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(c4ccccn4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a val... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CCCO4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCN(c4ccccn4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": 1.21, "target": 0.3, "change": -0.91}, "qed": {"source": 0.42, "target": 0.52, "change": 0.1}, "drd2": {"source": 0.01, "target": 0.48, "change": 0.47}, "bbbp": {"source": 0.46, "target": 0.66, "chang... | bbbp+drd2+qed | CCc1ncnc(-c2ccc(C(=O)N3CCN(c4ccccn4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CCCO4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": 1.21,
"target": 0.3,
"change": -0.91
},
"qed": {
"source": 0.42,
"target": 0.52,
"change": 0.1
},
"drd2": {
"source": 0.01,
"target": 0.48,
"change": 0.47
},
"bbbp": {
"source": 0.46,
"target": 0.66,
"change": 0.2
},
"mutagenicity"... | 2 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CCCO4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+qed |
mumoinstruct:train:058935334f7e9df3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)CC2CCC1N2C(=O)NCc1ccc(Cl)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a vali... | <SMILES> COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)CC2CCC1N2C </SMILES> | {"source_smiles": "COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)CC2CCC1N2C(=O)NCc1ccc(Cl)cc1", "properties": {"plogp": {"source": 1.67, "target": 0.53, "change": -1.14}, "qed": {"source": 0.37, "target": 0.73, "change": 0.36}, "drd2": {"source": 0.02, "target": 0.23, "change": 0.21}, "bbbp": {"source": 0.58, "target": 0.97, "chan... | bbbp+drd2+qed | COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)CC2CCC1N2C(=O)NCc1ccc(Cl)cc1 | COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)CC2CCC1N2C | {
"plogp": {
"source": 1.67,
"target": 0.53,
"change": -1.14
},
"qed": {
"source": 0.37,
"target": 0.73,
"change": 0.36
},
"drd2": {
"source": 0.02,
"target": 0.23,
"change": 0.21
},
"bbbp": {
"source": 0.58,
"target": 0.97,
"change": 0.39
},
"mutagenici... | 4 | train | seen | COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)CC2CCC1N2C | bbbp+drd2+qed |
mumoinstruct:train:7bd4a1dbd565f9ad | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccc6[nH]c(=O)c(=O)[nH]c56)CC4)cccc3[nH]2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only ... | <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccco5)CC4)cccc3[nH]2)cc1 </SMILES> | {"source_smiles": "CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccc6[nH]c(=O)c(=O)[nH]c56)CC4)cccc3[nH]2)cc1", "properties": {"plogp": {"source": 1.92, "target": 3.09, "change": 1.17}, "qed": {"source": 0.31, "target": 0.48, "change": 0.17}, "drd2": {"source": 0.26, "target": 0.78, "change": 0.52}, "bbbp": {"source": 0.55, "target"... | bbbp+drd2+qed | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccc6[nH]c(=O)c(=O)[nH]c56)CC4)cccc3[nH]2)cc1 | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccco5)CC4)cccc3[nH]2)cc1 | {
"plogp": {
"source": 1.92,
"target": 3.09,
"change": 1.17
},
"qed": {
"source": 0.31,
"target": 0.48,
"change": 0.17
},
"drd2": {
"source": 0.26,
"target": 0.78,
"change": 0.52
},
"bbbp": {
"source": 0.55,
"target": 0.84,
"change": 0.29
},
"mutagenicit... | 5 | train | seen | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccco5)CC4)cccc3[nH]2)cc1 | bbbp+drd2+qed |
mumoinstruct:train:4083ea712086ce91 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2[nH]cc(Cc3c[nH]c4ccc(OC)cc34)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES representati... | <SMILES> COc1ccc2[nH]cc(CC3CCNCC3)c2c1 </SMILES> | {"source_smiles": "COc1ccc2[nH]cc(Cc3c[nH]c4ccc(OC)cc34)c2c1", "properties": {"plogp": {"source": 2.53, "target": 1.39, "change": -1.14}, "qed": {"source": 0.59, "target": 0.87, "change": 0.28}, "drd2": {"source": 0.03, "target": 0.55, "change": 0.52}, "bbbp": {"source": 0.67, "target": 0.97, "change": 0.3}, "mutagenic... | bbbp+drd2+qed | COc1ccc2[nH]cc(Cc3c[nH]c4ccc(OC)cc34)c2c1 | COc1ccc2[nH]cc(CC3CCNCC3)c2c1 | {
"plogp": {
"source": 2.53,
"target": 1.39,
"change": -1.14
},
"qed": {
"source": 0.59,
"target": 0.87,
"change": 0.28
},
"drd2": {
"source": 0.03,
"target": 0.55,
"change": 0.52
},
"bbbp": {
"source": 0.67,
"target": 0.97,
"change": 0.3
},
"mutagenicit... | 4 | train | seen | COc1ccc2[nH]cc(CC3CCNCC3)c2c1 | bbbp+drd2+qed |
mumoinstruct:train:683a50a541651ea3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cccc([N+]2(c3ccccc3)CCN(CC(O)COc3ccccc3C(=O)CCc3ccc(F)cc3)CC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a... | <SMILES> O=C(CCc1ccc(F)cc1)c1ccccc1OCC(O)CN1CCC(O)(Cc2ccccc2)CC1 </SMILES> | {"source_smiles": "Cc1cccc([N+]2(c3ccccc3)CCN(CC(O)COc3ccccc3C(=O)CCc3ccc(F)cc3)CC2)c1", "properties": {"plogp": {"source": 2.41, "target": 1.81, "change": -0.6}, "qed": {"source": 0.17, "target": 0.39, "change": 0.22}, "drd2": {"source": 0.19, "target": 0.63, "change": 0.44}, "bbbp": {"source": 0.28, "target": 0.77, "... | bbbp+drd2+qed | Cc1cccc([N+]2(c3ccccc3)CCN(CC(O)COc3ccccc3C(=O)CCc3ccc(F)cc3)CC2)c1 | O=C(CCc1ccc(F)cc1)c1ccccc1OCC(O)CN1CCC(O)(Cc2ccccc2)CC1 | {
"plogp": {
"source": 2.41,
"target": 1.81,
"change": -0.6
},
"qed": {
"source": 0.17,
"target": 0.39,
"change": 0.22
},
"drd2": {
"source": 0.19,
"target": 0.63,
"change": 0.44
},
"bbbp": {
"source": 0.28,
"target": 0.77,
"change": 0.49
},
"mutagenicit... | 0 | train | seen | O=C(CCc1ccc(F)cc1)c1ccccc1OCC(O)CN1CCC(O)(Cc2ccccc2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:59360376b27652e6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN=C(S)NC(C)(C)C </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILE... | <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN(C)C </SMILES> | {"source_smiles": "Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN=C(S)NC(C)(C)C", "properties": {"plogp": {"source": -0.07, "target": -0.19, "change": -0.12}, "qed": {"source": 0.31, "target": 0.83, "change": 0.52}, "drd2": {"source": 0.04, "target": 0.36, "change": 0.32}, "bbbp": {"source": 0.41, "target": 0.8, "change": 0... | bbbp+drd2+qed | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN=C(S)NC(C)(C)C | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN(C)C | {
"plogp": {
"source": -0.07,
"target": -0.19,
"change": -0.12
},
"qed": {
"source": 0.31,
"target": 0.83,
"change": 0.52
},
"drd2": {
"source": 0.04,
"target": 0.36,
"change": 0.32
},
"bbbp": {
"source": 0.41,
"target": 0.8,
"change": 0.39
},
"mutagenic... | 1 | train | seen | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN(C)C | bbbp+drd2+qed |
mumoinstruct:train:f03d9f62f5602f5e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC1CN2CCC1CC2C(O)c1cc(-c2ccc(Oc3ccccc3)cc2)nc2ccc(OC)cc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SM... | <SMILES> CCC1CN2CCC1CC2C(O)c1cc(-c2ccccc2)nc2ccc(OC)cc12 </SMILES> | {"source_smiles": "CCC1CN2CCC1CC2C(O)c1cc(-c2ccc(Oc3ccccc3)cc2)nc2ccc(OC)cc12", "properties": {"plogp": {"source": 1.64, "target": 0.48, "change": -1.16}, "qed": {"source": 0.3, "target": 0.65, "change": 0.35}, "drd2": {"source": 0.45, "target": 0.71, "change": 0.26}, "bbbp": {"source": 0.57, "target": 0.89, "change": ... | bbbp+drd2+qed | CCC1CN2CCC1CC2C(O)c1cc(-c2ccc(Oc3ccccc3)cc2)nc2ccc(OC)cc12 | CCC1CN2CCC1CC2C(O)c1cc(-c2ccccc2)nc2ccc(OC)cc12 | {
"plogp": {
"source": 1.64,
"target": 0.48,
"change": -1.16
},
"qed": {
"source": 0.3,
"target": 0.65,
"change": 0.35
},
"drd2": {
"source": 0.45,
"target": 0.71,
"change": 0.26
},
"bbbp": {
"source": 0.57,
"target": 0.89,
"change": 0.32
},
"mutagenicit... | 4 | train | seen | CCC1CN2CCC1CC2C(O)c1cc(-c2ccccc2)nc2ccc(OC)cc12 | bbbp+drd2+qed |
mumoinstruct:train:bd4633a73f389943 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(Nc2c(C#N)cnc3cc(C=Cc4cc[n+]([O-])cc4)ccc23)c(Cl)cc1Cl </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid ... | <SMILES> COc1cc(Nc2c(C#N)cnc3cc(C=CCCN4CCOCC4)ccc23)c(Cl)cc1Cl </SMILES> | {"source_smiles": "COc1cc(Nc2c(C#N)cnc3cc(C=Cc4cc[n+]([O-])cc4)ccc23)c(Cl)cc1Cl", "properties": {"plogp": {"source": 2.84, "target": 2.95, "change": 0.11}, "qed": {"source": 0.29, "target": 0.45, "change": 0.16}, "drd2": {"source": 0.01, "target": 0.25, "change": 0.24}, "bbbp": {"source": 0.29, "target": 0.76, "change"... | bbbp+drd2+qed | COc1cc(Nc2c(C#N)cnc3cc(C=Cc4cc[n+]([O-])cc4)ccc23)c(Cl)cc1Cl | COc1cc(Nc2c(C#N)cnc3cc(C=CCCN4CCOCC4)ccc23)c(Cl)cc1Cl | {
"plogp": {
"source": 2.84,
"target": 2.95,
"change": 0.11
},
"qed": {
"source": 0.29,
"target": 0.45,
"change": 0.16
},
"drd2": {
"source": 0.01,
"target": 0.25,
"change": 0.24
},
"bbbp": {
"source": 0.29,
"target": 0.76,
"change": 0.47
},
"mutagenicit... | 2 | train | seen | COc1cc(Nc2c(C#N)cnc3cc(C=CCCN4CCOCC4)ccc23)c(Cl)cc1Cl | bbbp+drd2+qed |
mumoinstruct:train:54a07f2862f42434 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)c(OC2CCN(Cc3ccccc3)CC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only cont... | <SMILES> CC(C)(C)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)c(OC2CCN(CC3CC3)CC2)c1 </SMILES> | {"source_smiles": "CC(C)(C)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)c(OC2CCN(Cc3ccccc3)CC2)c1", "properties": {"plogp": {"source": 4.4, "target": 3.78, "change": -0.62}, "qed": {"source": 0.22, "target": 0.32, "change": 0.1}, "drd2": {"source": 0.05, "target": 0.26, "change": 0.21}, "bbbp": {"source": 0.59, "target": 0.8... | bbbp+drd2+qed | CC(C)(C)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)c(OC2CCN(Cc3ccccc3)CC2)c1 | CC(C)(C)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)c(OC2CCN(CC3CC3)CC2)c1 | {
"plogp": {
"source": 4.4,
"target": 3.78,
"change": -0.62
},
"qed": {
"source": 0.22,
"target": 0.32,
"change": 0.1
},
"drd2": {
"source": 0.05,
"target": 0.26,
"change": 0.21
},
"bbbp": {
"source": 0.59,
"target": 0.85,
"change": 0.26
},
"mutagenicity... | 2 | train | seen | CC(C)(C)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)c(OC2CCN(CC3CC3)CC2)c1 | bbbp+drd2+qed |
mumoinstruct:train:08451a4db7e4bec7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2c(Nc3ccc(Sc4ccccc4)cc3)c(C#N)cnc2cc1OCCCN1CCOCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILE... | <SMILES> COc1cc2c(Nc3ccc(Cl)cc3Cl)c(C#N)cnc2cc1OCCCN1CCOCC1 </SMILES> | {"source_smiles": "COc1cc2c(Nc3ccc(Sc4ccccc4)cc3)c(C#N)cnc2cc1OCCCN1CCOCC1", "properties": {"plogp": {"source": 3.28, "target": 2.8, "change": -0.48}, "qed": {"source": 0.25, "target": 0.43, "change": 0.18}, "drd2": {"source": 0.1, "target": 0.4, "change": 0.3}, "bbbp": {"source": 0.6, "target": 0.82, "change": 0.22}, ... | bbbp+drd2+qed | COc1cc2c(Nc3ccc(Sc4ccccc4)cc3)c(C#N)cnc2cc1OCCCN1CCOCC1 | COc1cc2c(Nc3ccc(Cl)cc3Cl)c(C#N)cnc2cc1OCCCN1CCOCC1 | {
"plogp": {
"source": 3.28,
"target": 2.8,
"change": -0.48
},
"qed": {
"source": 0.25,
"target": 0.43,
"change": 0.18
},
"drd2": {
"source": 0.1,
"target": 0.4,
"change": 0.3
},
"bbbp": {
"source": 0.6,
"target": 0.82,
"change": 0.22
},
"mutagenicity": ... | 0 | train | seen | COc1cc2c(Nc3ccc(Cl)cc3Cl)c(C#N)cnc2cc1OCCCN1CCOCC1 | bbbp+drd2+qed |
mumoinstruct:train:27aee9a5483af27e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)cc2c1NC1CCC(NC(=O)C(C)N)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a val... | <SMILES> CC(=O)c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)cc2c1NC1CCN(CCN(C)C)CC1 </SMILES> | {"source_smiles": "CC(=O)c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)cc2c1NC1CCC(NC(=O)C(C)N)CC1", "properties": {"plogp": {"source": 1.66, "target": 2.43, "change": 0.77}, "qed": {"source": 0.36, "target": 0.46, "change": 0.1}, "drd2": {"source": 0.06, "target": 0.62, "change": 0.56}, "bbbp": {"source": 0.52, "target": 0.91, "chang... | bbbp+drd2+qed | CC(=O)c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)cc2c1NC1CCC(NC(=O)C(C)N)CC1 | CC(=O)c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)cc2c1NC1CCN(CCN(C)C)CC1 | {
"plogp": {
"source": 1.66,
"target": 2.43,
"change": 0.77
},
"qed": {
"source": 0.36,
"target": 0.46,
"change": 0.1
},
"drd2": {
"source": 0.06,
"target": 0.62,
"change": 0.56
},
"bbbp": {
"source": 0.52,
"target": 0.91,
"change": 0.39
},
"mutagenicity... | 0 | train | seen | CC(=O)c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)cc2c1NC1CCN(CCN(C)C)CC1 | bbbp+drd2+qed |
mumoinstruct:train:156fe3809f5902cf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOC(=O)c1coc(NC2CCC(Nc3cc(-c4cccc(NCc5cccc(F)c5)n4)c(Cl)cn3)CC2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a... | <SMILES> Fc1cccc(CNc2cccc(-c3cc(NC4CCC(N5CCOCC5)CC4)ncc3Cl)n2)c1 </SMILES> | {"source_smiles": "CCOC(=O)c1coc(NC2CCC(Nc3cc(-c4cccc(NCc5cccc(F)c5)n4)c(Cl)cn3)CC2)n1", "properties": {"plogp": {"source": 3.13, "target": 2.83, "change": -0.3}, "qed": {"source": 0.18, "target": 0.44, "change": 0.26}, "drd2": {"source": 0.03, "target": 0.6, "change": 0.57}, "bbbp": {"source": 0.41, "target": 0.78, "c... | bbbp+drd2+qed | CCOC(=O)c1coc(NC2CCC(Nc3cc(-c4cccc(NCc5cccc(F)c5)n4)c(Cl)cn3)CC2)n1 | Fc1cccc(CNc2cccc(-c3cc(NC4CCC(N5CCOCC5)CC4)ncc3Cl)n2)c1 | {
"plogp": {
"source": 3.13,
"target": 2.83,
"change": -0.3
},
"qed": {
"source": 0.18,
"target": 0.44,
"change": 0.26
},
"drd2": {
"source": 0.03,
"target": 0.6,
"change": 0.57
},
"bbbp": {
"source": 0.41,
"target": 0.78,
"change": 0.37
},
"mutagenicity... | 1 | train | seen | Fc1cccc(CNc2cccc(-c3cc(NC4CCC(N5CCOCC5)CC4)ncc3Cl)n2)c1 | bbbp+drd2+qed |
mumoinstruct:train:5b685dd429c3b00d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2cc(F)c(C(=O)N3CCn4ccnc4C3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid... | <SMILES> CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(C4CCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2cc(F)c(C(=O)N3CCn4ccnc4C3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": 0.53, "target": 1.07, "change": 0.54}, "qed": {"source": 0.45, "target": 0.55, "change": 0.1}, "drd2": {"source": 0.01, "target": 0.36, "change": 0.35}, "bbbp": {"source": 0.54, "target": 0.84, "change"... | bbbp+drd2+qed | CCc1ncnc(-c2cc(F)c(C(=O)N3CCn4ccnc4C3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(C4CCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": 0.53,
"target": 1.07,
"change": 0.54
},
"qed": {
"source": 0.45,
"target": 0.55,
"change": 0.1
},
"drd2": {
"source": 0.01,
"target": 0.36,
"change": 0.35
},
"bbbp": {
"source": 0.54,
"target": 0.84,
"change": 0.3
},
"mutagenicity"... | 5 | train | seen | CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(C4CCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+qed |
mumoinstruct:train:595c9a62f74a3d17 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(=NCc1cccc(O)c1)Nc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only... | <SMILES> O=[N+]([O-])c1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES> | {"source_smiles": "NC(=NCc1cccc(O)c1)Nc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5", "properties": {"plogp": {"source": -18.97, "target": -19.21, "change": -0.24}, "qed": {"source": 0.15, "target": 0.41, "change": 0.26}, "drd2": {"source": 0.29, "target": 0.82, "change": 0.53}, "bbbp": {"source": 0.69, "t... | bbbp+drd2+qed | NC(=NCc1cccc(O)c1)Nc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | O=[N+]([O-])c1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -18.97,
"target": -19.21,
"change": -0.24
},
"qed": {
"source": 0.15,
"target": 0.41,
"change": 0.26
},
"drd2": {
"source": 0.29,
"target": 0.82,
"change": 0.53
},
"bbbp": {
"source": 0.69,
"target": 0.9,
"change": 0.21
},
"mutagen... | 4 | train | seen | O=[N+]([O-])c1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | bbbp+drd2+qed |
mumoinstruct:train:00dc129d12d625b7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(CO)cc2[nH]c(=O)c3c(c12)NCCC3 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES representation of ... | <SMILES> COc1cc(CN(C)CCF)cc2[nH]c(=O)c3c(c12)NCCC3 </SMILES> | {"source_smiles": "COc1cc(CO)cc2[nH]c(=O)c3c(c12)NCCC3", "properties": {"plogp": {"source": -0.14, "target": 0.2, "change": 0.34}, "qed": {"source": 0.76, "target": 0.89, "change": 0.13}, "drd2": {"source": 0.09, "target": 0.37, "change": 0.28}, "bbbp": {"source": 0.67, "target": 0.96, "change": 0.29}, "mutagenicity": ... | bbbp+drd2+qed | COc1cc(CO)cc2[nH]c(=O)c3c(c12)NCCC3 | COc1cc(CN(C)CCF)cc2[nH]c(=O)c3c(c12)NCCC3 | {
"plogp": {
"source": -0.14,
"target": 0.2,
"change": 0.34
},
"qed": {
"source": 0.76,
"target": 0.89,
"change": 0.13
},
"drd2": {
"source": 0.09,
"target": 0.37,
"change": 0.28
},
"bbbp": {
"source": 0.67,
"target": 0.96,
"change": 0.29
},
"mutagenicit... | 4 | train | seen | COc1cc(CN(C)CCF)cc2[nH]c(=O)c3c(c12)NCCC3 | bbbp+drd2+qed |
mumoinstruct:train:f5eee520e4acd224 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)c1ccc(C(=O)N2COC(CCN3CCC(C(N)=O)(c4ccccc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only... | <SMILES> NC(=O)C1(c2ccccc2)CCN(CCC2(c3ccc(Cl)c(Cl)c3)CN(C(=O)c3ccccn3)CO2)CC1 </SMILES> | {"source_smiles": "COC(=O)c1ccc(C(=O)N2COC(CCN3CCC(C(N)=O)(c4ccccc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc1", "properties": {"plogp": {"source": 1.55, "target": 1.24, "change": -0.31}, "qed": {"source": 0.36, "target": 0.46, "change": 0.1}, "drd2": {"source": 0.11, "target": 0.57, "change": 0.46}, "bbbp": {"source": 0.52, "target... | bbbp+drd2+qed | COC(=O)c1ccc(C(=O)N2COC(CCN3CCC(C(N)=O)(c4ccccc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc1 | NC(=O)C1(c2ccccc2)CCN(CCC2(c3ccc(Cl)c(Cl)c3)CN(C(=O)c3ccccn3)CO2)CC1 | {
"plogp": {
"source": 1.55,
"target": 1.24,
"change": -0.31
},
"qed": {
"source": 0.36,
"target": 0.46,
"change": 0.1
},
"drd2": {
"source": 0.11,
"target": 0.57,
"change": 0.46
},
"bbbp": {
"source": 0.52,
"target": 0.76,
"change": 0.24
},
"mutagenicit... | 5 | train | seen | NC(=O)C1(c2ccccc2)CCN(CCC2(c3ccc(Cl)c(Cl)c3)CN(C(=O)c3ccccn3)CO2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:4a1c3a0784d37a87 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCNC(C)(CO)CO </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES repre... | <SMILES> COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN1CC2(CSC2)C1 </SMILES> | {"source_smiles": "COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCNC(C)(CO)CO", "properties": {"plogp": {"source": 1.0, "target": 1.51, "change": 0.51}, "qed": {"source": 0.35, "target": 0.55, "change": 0.2}, "drd2": {"source": 0.05, "target": 0.27, "change": 0.22}, "bbbp": {"source": 0.48, "target": 0.87, "change": 0.39}, "muta... | bbbp+drd2+qed | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCNC(C)(CO)CO | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN1CC2(CSC2)C1 | {
"plogp": {
"source": 1,
"target": 1.51,
"change": 0.51
},
"qed": {
"source": 0.35,
"target": 0.55,
"change": 0.2
},
"drd2": {
"source": 0.05,
"target": 0.27,
"change": 0.22
},
"bbbp": {
"source": 0.48,
"target": 0.87,
"change": 0.39
},
"mutagenicity": ... | 2 | train | seen | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN1CC2(CSC2)C1 | bbbp+drd2+qed |
mumoinstruct:train:33df85644c08588b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)CCn1c(=C2C(=O)Nc3cc(F)ccc32)sc(=Cc2ccc(C=O)c(C=O)c2)c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid... | <SMILES> CN(C)CCn1c(=C2C(=O)Nc3cc(F)ccc32)sc(=Cc2ccc(F)c(F)c2)c1=O </SMILES> | {"source_smiles": "CN(C)CCn1c(=C2C(=O)Nc3cc(F)ccc32)sc(=Cc2ccc(C=O)c(C=O)c2)c1=O", "properties": {"plogp": {"source": -0.74, "target": 0.06, "change": 0.8}, "qed": {"source": 0.55, "target": 0.67, "change": 0.12}, "drd2": {"source": 0.02, "target": 0.28, "change": 0.26}, "bbbp": {"source": 0.69, "target": 0.91, "change... | bbbp+drd2+qed | CN(C)CCn1c(=C2C(=O)Nc3cc(F)ccc32)sc(=Cc2ccc(C=O)c(C=O)c2)c1=O | CN(C)CCn1c(=C2C(=O)Nc3cc(F)ccc32)sc(=Cc2ccc(F)c(F)c2)c1=O | {
"plogp": {
"source": -0.74,
"target": 0.06,
"change": 0.8
},
"qed": {
"source": 0.55,
"target": 0.67,
"change": 0.12
},
"drd2": {
"source": 0.02,
"target": 0.28,
"change": 0.26
},
"bbbp": {
"source": 0.69,
"target": 0.91,
"change": 0.22
},
"mutagenicit... | 5 | train | seen | CN(C)CCn1c(=C2C(=O)Nc3cc(F)ccc32)sc(=Cc2ccc(F)c(F)c2)c1=O | bbbp+drd2+qed |
mumoinstruct:train:f78f97b02d763a73 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[N+](C)(CCCNc1cc(Cl)ccc1Sc1ccccc1)c1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES representa... | <SMILES> NCCNCCCNc1cc(Cl)ccc1Sc1ccccc1 </SMILES> | {"source_smiles": "C[N+](C)(CCCNc1cc(Cl)ccc1Sc1ccccc1)c1ccccc1", "properties": {"plogp": {"source": 3.66, "target": 2.15, "change": -1.51}, "qed": {"source": 0.34, "target": 0.61, "change": 0.27}, "drd2": {"source": 0.06, "target": 0.86, "change": 0.8}, "bbbp": {"source": 0.73, "target": 0.96, "change": 0.23}, "mutagen... | bbbp+drd2+qed | C[N+](C)(CCCNc1cc(Cl)ccc1Sc1ccccc1)c1ccccc1 | NCCNCCCNc1cc(Cl)ccc1Sc1ccccc1 | {
"plogp": {
"source": 3.66,
"target": 2.15,
"change": -1.51
},
"qed": {
"source": 0.34,
"target": 0.61,
"change": 0.27
},
"drd2": {
"source": 0.06,
"target": 0.86,
"change": 0.8
},
"bbbp": {
"source": 0.73,
"target": 0.96,
"change": 0.23
},
"mutagenicit... | 0 | train | seen | NCCNCCCNc1cc(Cl)ccc1Sc1ccccc1 | bbbp+drd2+qed |
mumoinstruct:train:86b661f559f5b842 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)CCCNS(=O)(=O)c2ccc(-c3ccccc3)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only con... | <SMILES> COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)c2ccccc2F)CC1 </SMILES> | {"source_smiles": "COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)CCCNS(=O)(=O)c2ccc(-c3ccccc3)cc2)CC1", "properties": {"plogp": {"source": 1.87, "target": 1.57, "change": -0.3}, "qed": {"source": 0.15, "target": 0.5, "change": 0.35}, "drd2": {"source": 0.28, "target": 0.93, "change": 0.65}, "bbbp": {"source": 0.63, "target": 0.... | bbbp+drd2+qed | COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)CCCNS(=O)(=O)c2ccc(-c3ccccc3)cc2)CC1 | COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)c2ccccc2F)CC1 | {
"plogp": {
"source": 1.87,
"target": 1.57,
"change": -0.3
},
"qed": {
"source": 0.15,
"target": 0.5,
"change": 0.35
},
"drd2": {
"source": 0.28,
"target": 0.93,
"change": 0.65
},
"bbbp": {
"source": 0.63,
"target": 0.92,
"change": 0.29
},
"mutagenicity... | 5 | train | seen | COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)c2ccccc2F)CC1 | bbbp+drd2+qed |
mumoinstruct:train:66bcb1734bd8c51d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)Oc1cccc(C(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES r... | <SMILES> CC(C)Oc1cccc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)c1 </SMILES> | {"source_smiles": "CC(C)Oc1cccc(C(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)c1", "properties": {"plogp": {"source": 1.67, "target": 2.33, "change": 0.66}, "qed": {"source": 0.78, "target": 0.89, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.2, "change": 0.2}, "bbbp": {"source": 0.61, "target": 0.88, "change": 0.27}, "m... | bbbp+drd2+qed | CC(C)Oc1cccc(C(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)c1 | CC(C)Oc1cccc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)c1 | {
"plogp": {
"source": 1.67,
"target": 2.33,
"change": 0.66
},
"qed": {
"source": 0.78,
"target": 0.89,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0.2,
"change": 0.2
},
"bbbp": {
"source": 0.61,
"target": 0.88,
"change": 0.27
},
"mutagenicity": {... | 5 | train | seen | CC(C)Oc1cccc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)c1 | bbbp+drd2+qed |
mumoinstruct:train:368ff59540475d24 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Nc1cccc(CN2CCCN(Cc3ccc(O)cc3)CC2)c1)c1ccc(-c2ccccc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid S... | <SMILES> O=C(Nc1cccc(CN2CCCN(CC3CC3)CC2)c1)c1ccc(-c2ccccc2)cc1 </SMILES> | {"source_smiles": "O=C(Nc1cccc(CN2CCCN(Cc3ccc(O)cc3)CC2)c1)c1ccc(-c2ccccc2)cc1", "properties": {"plogp": {"source": 0.38, "target": 0.11, "change": -0.27}, "qed": {"source": 0.33, "target": 0.53, "change": 0.2}, "drd2": {"source": 0.16, "target": 0.82, "change": 0.66}, "bbbp": {"source": 0.75, "target": 0.97, "change":... | bbbp+drd2+qed | O=C(Nc1cccc(CN2CCCN(Cc3ccc(O)cc3)CC2)c1)c1ccc(-c2ccccc2)cc1 | O=C(Nc1cccc(CN2CCCN(CC3CC3)CC2)c1)c1ccc(-c2ccccc2)cc1 | {
"plogp": {
"source": 0.38,
"target": 0.11,
"change": -0.27
},
"qed": {
"source": 0.33,
"target": 0.53,
"change": 0.2
},
"drd2": {
"source": 0.16,
"target": 0.82,
"change": 0.66
},
"bbbp": {
"source": 0.75,
"target": 0.97,
"change": 0.22
},
"mutagenicit... | 5 | train | seen | O=C(Nc1cccc(CN2CCCN(CC3CC3)CC2)c1)c1ccc(-c2ccccc2)cc1 | bbbp+drd2+qed |
mumoinstruct:train:4b08b82f24ba72de | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2CCC(C#N)(c1ccccc1)c1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid S... | <SMILES> CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2CC1CCC1 </SMILES> | {"source_smiles": "CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2CCC(C#N)(c1ccccc1)c1ccccc1", "properties": {"plogp": {"source": 1.56, "target": 0.39, "change": -1.17}, "qed": {"source": 0.32, "target": 0.87, "change": 0.55}, "drd2": {"source": 0.04, "target": 0.94, "change": 0.9}, "bbbp": {"source": 0.78, "target": 0.99, "change":... | bbbp+drd2+qed | CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2CCC(C#N)(c1ccccc1)c1ccccc1 | CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2CC1CCC1 | {
"plogp": {
"source": 1.56,
"target": 0.39,
"change": -1.17
},
"qed": {
"source": 0.32,
"target": 0.87,
"change": 0.55
},
"drd2": {
"source": 0.04,
"target": 0.94,
"change": 0.9
},
"bbbp": {
"source": 0.78,
"target": 0.99,
"change": 0.21
},
"mutagenicit... | 0 | train | seen | CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2CC1CCC1 | bbbp+drd2+qed |
mumoinstruct:train:5593e2a36b63e160 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2CCC(O)(c1ccccc1)c1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMI... | <SMILES> CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2CC1CC1 </SMILES> | {"source_smiles": "CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2CCC(O)(c1ccccc1)c1ccccc1", "properties": {"plogp": {"source": 1.28, "target": 0.12, "change": -1.16}, "qed": {"source": 0.34, "target": 0.9, "change": 0.56}, "drd2": {"source": 0.04, "target": 0.95, "change": 0.91}, "bbbp": {"source": 0.75, "target": 0.99, "change": 0... | bbbp+drd2+qed | CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2CCC(O)(c1ccccc1)c1ccccc1 | CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2CC1CC1 | {
"plogp": {
"source": 1.28,
"target": 0.12,
"change": -1.16
},
"qed": {
"source": 0.34,
"target": 0.9,
"change": 0.56
},
"drd2": {
"source": 0.04,
"target": 0.95,
"change": 0.91
},
"bbbp": {
"source": 0.75,
"target": 0.99,
"change": 0.24
},
"mutagenicit... | 4 | train | seen | CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2CC1CC1 | bbbp+drd2+qed |
mumoinstruct:train:1d2681af4d5c3ff3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Fc1cccc(CNc2cccc(-c3cc(NCCc4ccncc4)ncc3Cl)n2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES repres... | <SMILES> Fc1cccc(CNc2cccc(-c3cc(NCCN4CCNCC4)ncc3Cl)n2)c1 </SMILES> | {"source_smiles": "Fc1cccc(CNc2cccc(-c3cc(NCCc4ccncc4)ncc3Cl)n2)c1", "properties": {"plogp": {"source": 3.11, "target": 1.76, "change": -1.35}, "qed": {"source": 0.38, "target": 0.49, "change": 0.11}, "drd2": {"source": 0.02, "target": 0.35, "change": 0.33}, "bbbp": {"source": 0.54, "target": 0.76, "change": 0.22}, "mu... | bbbp+drd2+qed | Fc1cccc(CNc2cccc(-c3cc(NCCc4ccncc4)ncc3Cl)n2)c1 | Fc1cccc(CNc2cccc(-c3cc(NCCN4CCNCC4)ncc3Cl)n2)c1 | {
"plogp": {
"source": 3.11,
"target": 1.76,
"change": -1.35
},
"qed": {
"source": 0.38,
"target": 0.49,
"change": 0.11
},
"drd2": {
"source": 0.02,
"target": 0.35,
"change": 0.33
},
"bbbp": {
"source": 0.54,
"target": 0.76,
"change": 0.22
},
"mutagenici... | 2 | train | seen | Fc1cccc(CNc2cccc(-c3cc(NCCN4CCNCC4)ncc3Cl)n2)c1 | bbbp+drd2+qed |
mumoinstruct:train:730b1fa48afc992f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccc(C(F)(F)F)cc5)ccn4)cc3F)ccnc2cc1OCCCN1CCOCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only... | <SMILES> COc1cc2c(Oc3ccc(N)cc3F)ccnc2cc1OCCCN1CCOCC1 </SMILES> | {"source_smiles": "COc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccc(C(F)(F)F)cc5)ccn4)cc3F)ccnc2cc1OCCCN1CCOCC1", "properties": {"plogp": {"source": 3.99, "target": 1.95, "change": -2.04}, "qed": {"source": 0.11, "target": 0.43, "change": 0.32}, "drd2": {"source": 0.04, "target": 0.45, "change": 0.41}, "bbbp": {"source": 0.72, "targe... | bbbp+drd2+qed | COc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccc(C(F)(F)F)cc5)ccn4)cc3F)ccnc2cc1OCCCN1CCOCC1 | COc1cc2c(Oc3ccc(N)cc3F)ccnc2cc1OCCCN1CCOCC1 | {
"plogp": {
"source": 3.99,
"target": 1.95,
"change": -2.04
},
"qed": {
"source": 0.11,
"target": 0.43,
"change": 0.32
},
"drd2": {
"source": 0.04,
"target": 0.45,
"change": 0.41
},
"bbbp": {
"source": 0.72,
"target": 0.94,
"change": 0.22
},
"mutagenici... | 1 | train | seen | COc1cc2c(Oc3ccc(N)cc3F)ccnc2cc1OCCCN1CCOCC1 | bbbp+drd2+qed |
mumoinstruct:train:d98ec44d45899789 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2nc(-c3ccc(F)cc3)cc(C(O)C3CC4CCN3CC4C=NO)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES r... | <SMILES> C=CC1CN2CCC1CC2C(O)c1cc(-c2ccc(F)cc2)nc2ccc(OC)cc12 </SMILES> | {"source_smiles": "COc1ccc2nc(-c3ccc(F)cc3)cc(C(O)C3CC4CCN3CC4C=NO)c2c1", "properties": {"plogp": {"source": -0.5, "target": 0.22, "change": 0.72}, "qed": {"source": 0.36, "target": 0.59, "change": 0.23}, "drd2": {"source": 0.45, "target": 0.68, "change": 0.23}, "bbbp": {"source": 0.69, "target": 0.89, "change": 0.2}, ... | bbbp+drd2+qed | COc1ccc2nc(-c3ccc(F)cc3)cc(C(O)C3CC4CCN3CC4C=NO)c2c1 | C=CC1CN2CCC1CC2C(O)c1cc(-c2ccc(F)cc2)nc2ccc(OC)cc12 | {
"plogp": {
"source": -0.5,
"target": 0.22,
"change": 0.72
},
"qed": {
"source": 0.36,
"target": 0.59,
"change": 0.23
},
"drd2": {
"source": 0.45,
"target": 0.68,
"change": 0.23
},
"bbbp": {
"source": 0.69,
"target": 0.89,
"change": 0.2
},
"mutagenicity... | 4 | train | seen | C=CC1CN2CCC1CC2C(O)c1cc(-c2ccc(F)cc2)nc2ccc(OC)cc12 | bbbp+drd2+qed |
mumoinstruct:train:8d8b8e59db12d54b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2nc3cc(Cl)ccc3c(NCCCN(C)CCCNc3c4ccc(Cl)cc4nc4ccc(OC)cc34)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain ... | <SMILES> COc1ccc2nc3cc(Cl)ccc3c(NCCCN(C)C)c2c1 </SMILES> | {"source_smiles": "COc1ccc2nc3cc(Cl)ccc3c(NCCCN(C)CCCNc3c4ccc(Cl)cc4nc4ccc(OC)cc34)c2c1", "properties": {"plogp": {"source": 4.8, "target": 2.64, "change": -2.16}, "qed": {"source": 0.1, "target": 0.53, "change": 0.43}, "drd2": {"source": 0.03, "target": 0.28, "change": 0.25}, "bbbp": {"source": 0.48, "target": 0.98, "... | bbbp+drd2+qed | COc1ccc2nc3cc(Cl)ccc3c(NCCCN(C)CCCNc3c4ccc(Cl)cc4nc4ccc(OC)cc34)c2c1 | COc1ccc2nc3cc(Cl)ccc3c(NCCCN(C)C)c2c1 | {
"plogp": {
"source": 4.8,
"target": 2.64,
"change": -2.16
},
"qed": {
"source": 0.1,
"target": 0.53,
"change": 0.43
},
"drd2": {
"source": 0.03,
"target": 0.28,
"change": 0.25
},
"bbbp": {
"source": 0.48,
"target": 0.98,
"change": 0.5
},
"mutagenicity"... | 0 | train | seen | COc1ccc2nc3cc(Cl)ccc3c(NCCCN(C)C)c2c1 | bbbp+drd2+qed |
mumoinstruct:train:56e8435648174715 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)NC(C)(C)CO3)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only ... | <SMILES> CNc1nc(Nc2ccc(C(=O)NC3CCN(C)CC3)cc2OC)ncc1C(F)(F)F </SMILES> | {"source_smiles": "COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)NC(C)(C)CO3)n1", "properties": {"plogp": {"source": -1.84, "target": 1.29, "change": 3.13}, "qed": {"source": 0.35, "target": 0.64, "change": 0.29}, "drd2": {"source": 0.11, "target": 0.58, "change": 0.47}, "bbbp": {"source": 0.64, "target... | bbbp+drd2+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... | 4 | train | seen | CNc1nc(Nc2ccc(C(=O)NC3CCN(C)CC3)cc2OC)ncc1C(F)(F)F | bbbp+drd2+qed |
mumoinstruct:train:4e4909b21013fe2e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(NC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1)c1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES repr... | <SMILES> NC(=O)COc1cccc(OCCNCC(O)COc2ccccc2)c1 </SMILES> | {"source_smiles": "CC(NC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1)c1ccccc1", "properties": {"plogp": {"source": 1.14, "target": -0.16, "change": -1.3}, "qed": {"source": 0.32, "target": 0.49, "change": 0.17}, "drd2": {"source": 0.02, "target": 0.31, "change": 0.29}, "bbbp": {"source": 0.18, "target": 0.67, "change": 0.49}, "... | bbbp+drd2+qed | CC(NC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1)c1ccccc1 | NC(=O)COc1cccc(OCCNCC(O)COc2ccccc2)c1 | {
"plogp": {
"source": 1.14,
"target": -0.16,
"change": -1.3
},
"qed": {
"source": 0.32,
"target": 0.49,
"change": 0.17
},
"drd2": {
"source": 0.02,
"target": 0.31,
"change": 0.29
},
"bbbp": {
"source": 0.18,
"target": 0.67,
"change": 0.49
},
"mutagenici... | 4 | train | seen | NC(=O)COc1cccc(OCCNCC(O)COc2ccccc2)c1 | bbbp+drd2+qed |
mumoinstruct:train:d29ae8d0e854c112 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CCc1ccccc1)c1cc(F)ccc1OCC(O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a v... | <SMILES> Cc1ccccc1N1CCN(CC(O)COc2ccc(F)cc2C(=O)CCc2ccccc2)CC1 </SMILES> | {"source_smiles": "O=C(CCc1ccccc1)c1cc(F)ccc1OCC(O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1", "properties": {"plogp": {"source": 1.66, "target": 2.07, "change": 0.41}, "qed": {"source": 0.24, "target": 0.44, "change": 0.2}, "drd2": {"source": 0.38, "target": 0.96, "change": 0.58}, "bbbp": {"source": 0.36, "target": 0.77, "cha... | bbbp+drd2+qed | O=C(CCc1ccccc1)c1cc(F)ccc1OCC(O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 | Cc1ccccc1N1CCN(CC(O)COc2ccc(F)cc2C(=O)CCc2ccccc2)CC1 | {
"plogp": {
"source": 1.66,
"target": 2.07,
"change": 0.41
},
"qed": {
"source": 0.24,
"target": 0.44,
"change": 0.2
},
"drd2": {
"source": 0.38,
"target": 0.96,
"change": 0.58
},
"bbbp": {
"source": 0.36,
"target": 0.77,
"change": 0.41
},
"mutagenicity... | 2 | train | seen | Cc1ccccc1N1CCN(CC(O)COc2ccc(F)cc2C(=O)CCc2ccccc2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:3e4821ab4d569e86 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOc1cc(OCC)cc(C(=O)NCCN2CCC(n3c(O)nc4ccccc43)CC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES r... | <SMILES> O=C(NCCN1CCC(n2c(O)nc3ccccc32)CC1)c1ccc(Cl)c(Cl)c1 </SMILES> | {"source_smiles": "CCOc1cc(OCC)cc(C(=O)NCCN2CCC(n3c(O)nc4ccccc43)CC2)c1", "properties": {"plogp": {"source": 1.65, "target": 2.18, "change": 0.53}, "qed": {"source": 0.52, "target": 0.64, "change": 0.12}, "drd2": {"source": 0.31, "target": 0.98, "change": 0.67}, "bbbp": {"source": 0.69, "target": 0.92, "change": 0.23},... | bbbp+drd2+qed | CCOc1cc(OCC)cc(C(=O)NCCN2CCC(n3c(O)nc4ccccc43)CC2)c1 | O=C(NCCN1CCC(n2c(O)nc3ccccc32)CC1)c1ccc(Cl)c(Cl)c1 | {
"plogp": {
"source": 1.65,
"target": 2.18,
"change": 0.53
},
"qed": {
"source": 0.52,
"target": 0.64,
"change": 0.12
},
"drd2": {
"source": 0.31,
"target": 0.98,
"change": 0.67
},
"bbbp": {
"source": 0.69,
"target": 0.92,
"change": 0.23
},
"mutagenicit... | 5 | train | seen | O=C(NCCN1CCC(n2c(O)nc3ccccc32)CC1)c1ccc(Cl)c(Cl)c1 | bbbp+drd2+qed |
mumoinstruct:train:8c4759eb4f33feef | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC1CN(c2nc(N)c(-c3nnc(NC)o3)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a... | <SMILES> CCC1CN(c2ncc(C(=O)NC(C)C)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1 </SMILES> | {"source_smiles": "CCC1CN(c2nc(N)c(-c3nnc(NC)o3)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1", "properties": {"plogp": {"source": -0.54, "target": 0.16, "change": 0.7}, "qed": {"source": 0.37, "target": 0.53, "change": 0.16}, "drd2": {"source": 0.13, "target": 0.33, "change": 0.2}, "bbbp": {"source": 0.57, "target": 0.77, "c... | bbbp+drd2+qed | CCC1CN(c2nc(N)c(-c3nnc(NC)o3)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1 | CCC1CN(c2ncc(C(=O)NC(C)C)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1 | {
"plogp": {
"source": -0.54,
"target": 0.16,
"change": 0.7
},
"qed": {
"source": 0.37,
"target": 0.53,
"change": 0.16
},
"drd2": {
"source": 0.13,
"target": 0.33,
"change": 0.2
},
"bbbp": {
"source": 0.57,
"target": 0.77,
"change": 0.2
},
"mutagenicity"... | 5 | train | seen | CCC1CN(c2ncc(C(=O)NC(C)C)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1 | bbbp+drd2+qed |
mumoinstruct:train:b8fb777cb9b54869 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(OCC2CNCCC2c2ccc(F)cc2)ccc1OC1OC(C(=O)O)C(O)C(O)C1O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMI... | <SMILES> COc1ccc(OCC2CNCCC2c2ccc(F)cc2)cc1O </SMILES> | {"source_smiles": "COc1cc(OCC2CNCCC2c2ccc(F)cc2)ccc1OC1OC(C(=O)O)C(O)C(O)C1O", "properties": {"plogp": {"source": -2.14, "target": 0.91, "change": 3.05}, "qed": {"source": 0.35, "target": 0.88, "change": 0.53}, "drd2": {"source": 0.04, "target": 0.49, "change": 0.45}, "bbbp": {"source": 0.37, "target": 0.93, "change": ... | bbbp+drd2+qed | COc1cc(OCC2CNCCC2c2ccc(F)cc2)ccc1OC1OC(C(=O)O)C(O)C(O)C1O | COc1ccc(OCC2CNCCC2c2ccc(F)cc2)cc1O | {
"plogp": {
"source": -2.14,
"target": 0.91,
"change": 3.05
},
"qed": {
"source": 0.35,
"target": 0.88,
"change": 0.53
},
"drd2": {
"source": 0.04,
"target": 0.49,
"change": 0.45
},
"bbbp": {
"source": 0.37,
"target": 0.93,
"change": 0.56
},
"mutagenici... | 2 | train | seen | COc1ccc(OCC2CNCCC2c2ccc(F)cc2)cc1O | bbbp+drd2+qed |
mumoinstruct:train:dad6141ec4655e99 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cccc(OC)c1OCCNCC1Oc2ccccc2OC1c1ccc(O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES represent... | <SMILES> COc1cccc(OC)c1OCCNCC1Oc2ccccc2OC1C(C)C </SMILES> | {"source_smiles": "COc1cccc(OC)c1OCCNCC1Oc2ccccc2OC1c1ccc(O)cc1", "properties": {"plogp": {"source": 1.14, "target": 0.79, "change": -0.35}, "qed": {"source": 0.49, "target": 0.66, "change": 0.17}, "drd2": {"source": 0.17, "target": 0.93, "change": 0.76}, "bbbp": {"source": 0.46, "target": 0.8, "change": 0.34}, "mutage... | bbbp+drd2+qed | COc1cccc(OC)c1OCCNCC1Oc2ccccc2OC1c1ccc(O)cc1 | COc1cccc(OC)c1OCCNCC1Oc2ccccc2OC1C(C)C | {
"plogp": {
"source": 1.14,
"target": 0.79,
"change": -0.35
},
"qed": {
"source": 0.49,
"target": 0.66,
"change": 0.17
},
"drd2": {
"source": 0.17,
"target": 0.93,
"change": 0.76
},
"bbbp": {
"source": 0.46,
"target": 0.8,
"change": 0.34
},
"mutagenicit... | 4 | train | seen | COc1cccc(OC)c1OCCNCC1Oc2ccccc2OC1C(C)C | bbbp+drd2+qed |
mumoinstruct:train:6b4570015de02abf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)C(NC(=O)c1cc2ccccc2s1)C(=O)NC1CCN(Cc2ccc(OCCCN(C)C)cc2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a vali... | <SMILES> CN(C)CCCOc1ccc(CN2CCC(NC(=O)c3ccc4ccccc4c3)C2)cc1 </SMILES> | {"source_smiles": "CC(C)C(NC(=O)c1cc2ccccc2s1)C(=O)NC1CCN(Cc2ccc(OCCCN(C)C)cc2)C1", "properties": {"plogp": {"source": 1.38, "target": 2.02, "change": 0.64}, "qed": {"source": 0.34, "target": 0.52, "change": 0.18}, "drd2": {"source": 0.03, "target": 0.7, "change": 0.67}, "bbbp": {"source": 0.58, "target": 0.9, "change"... | bbbp+drd2+qed | CC(C)C(NC(=O)c1cc2ccccc2s1)C(=O)NC1CCN(Cc2ccc(OCCCN(C)C)cc2)C1 | CN(C)CCCOc1ccc(CN2CCC(NC(=O)c3ccc4ccccc4c3)C2)cc1 | {
"plogp": {
"source": 1.38,
"target": 2.02,
"change": 0.64
},
"qed": {
"source": 0.34,
"target": 0.52,
"change": 0.18
},
"drd2": {
"source": 0.03,
"target": 0.7,
"change": 0.67
},
"bbbp": {
"source": 0.58,
"target": 0.9,
"change": 0.32
},
"mutagenicity"... | 4 | train | seen | CN(C)CCCOc1ccc(CN2CCC(NC(=O)c3ccc4ccccc4c3)C2)cc1 | bbbp+drd2+qed |
mumoinstruct:train:2f9c30c8a991f983 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2nccc(C(O)CN3CCC(NC(=O)C=Cc4cc([N+](=O)[O-])ccc4OC)CC3)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a ... | <SMILES> COc1ccc2nccc(C(O)CN3CCC(NC(=O)C=Cc4ccc(Cl)c(C(F)(F)F)c4)CC3)c2c1 </SMILES> | {"source_smiles": "COc1ccc2nccc(C(O)CN3CCC(NC(=O)C=Cc4cc([N+](=O)[O-])ccc4OC)CC3)c2c1", "properties": {"plogp": {"source": 0.87, "target": 2.06, "change": 1.19}, "qed": {"source": 0.26, "target": 0.41, "change": 0.15}, "drd2": {"source": 0.03, "target": 0.48, "change": 0.45}, "bbbp": {"source": 0.26, "target": 0.79, "c... | bbbp+drd2+qed | COc1ccc2nccc(C(O)CN3CCC(NC(=O)C=Cc4cc([N+](=O)[O-])ccc4OC)CC3)c2c1 | COc1ccc2nccc(C(O)CN3CCC(NC(=O)C=Cc4ccc(Cl)c(C(F)(F)F)c4)CC3)c2c1 | {
"plogp": {
"source": 0.87,
"target": 2.06,
"change": 1.19
},
"qed": {
"source": 0.26,
"target": 0.41,
"change": 0.15
},
"drd2": {
"source": 0.03,
"target": 0.48,
"change": 0.45
},
"bbbp": {
"source": 0.26,
"target": 0.79,
"change": 0.53
},
"mutagenicit... | 0 | train | seen | COc1ccc2nccc(C(O)CN3CCC(NC(=O)C=Cc4ccc(Cl)c(C(F)(F)F)c4)CC3)c2c1 | bbbp+drd2+qed |
mumoinstruct:train:3a958a30fe0ca98e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain ... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCOCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.37, "target": 0.77, "change": 1.14}, "qed": {"source": 0.42, "target": 0.53, "change": 0.11}, "drd2": {"source": 0.1, "target": 0.35, "change": 0.25}, "bbbp": {"source": 0.54, "target": 0.75, ... | bbbp+drd2+qed | CCc1ncnc(-c2ccc(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCOCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.37,
"target": 0.77,
"change": 1.14
},
"qed": {
"source": 0.42,
"target": 0.53,
"change": 0.11
},
"drd2": {
"source": 0.1,
"target": 0.35,
"change": 0.25
},
"bbbp": {
"source": 0.54,
"target": 0.75,
"change": 0.21
},
"mutagenicit... | 1 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCOCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+qed |
mumoinstruct:train:389050f92cacc275 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NCCc1ccc(O)c2nc(O)sc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES representation of the modified ... | <SMILES> CCCN(CCC)CCc1ccc(O)c2nc(O)sc12 </SMILES> | {"source_smiles": "NCCc1ccc(O)c2nc(O)sc12", "properties": {"plogp": {"source": -0.7, "target": 0.98, "change": 1.68}, "qed": {"source": 0.7, "target": 0.82, "change": 0.12}, "drd2": {"source": 0.48, "target": 0.9, "change": 0.42}, "bbbp": {"source": 0.43, "target": 0.91, "change": 0.48}, "mutagenicity": {"source": 0.41... | bbbp+drd2+qed | NCCc1ccc(O)c2nc(O)sc12 | CCCN(CCC)CCc1ccc(O)c2nc(O)sc12 | {
"plogp": {
"source": -0.7,
"target": 0.98,
"change": 1.68
},
"qed": {
"source": 0.7,
"target": 0.82,
"change": 0.12
},
"drd2": {
"source": 0.48,
"target": 0.9,
"change": 0.42
},
"bbbp": {
"source": 0.43,
"target": 0.91,
"change": 0.48
},
"mutagenicity"... | 5 | train | seen | CCCN(CCC)CCc1ccc(O)c2nc(O)sc12 | bbbp+drd2+qed |
mumoinstruct:train:447bf96f56d0e584 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCCOc1ccc(-c2cc(OCCN3C(=O)c4ccccc4C3=O)c3ccccc3n2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES ... | <SMILES> CCCOc1ccc(-c2cc(OCCN3CCN(C)CC3)c3ccccc3n2)cc1 </SMILES> | {"source_smiles": "CCCOc1ccc(-c2cc(OCCN3C(=O)c4ccccc4C3=O)c3ccccc3n2)cc1", "properties": {"plogp": {"source": 3.26, "target": 2.62, "change": -0.64}, "qed": {"source": 0.34, "target": 0.56, "change": 0.22}, "drd2": {"source": 0.01, "target": 0.55, "change": 0.54}, "bbbp": {"source": 0.71, "target": 0.94, "change": 0.23... | bbbp+drd2+qed | CCCOc1ccc(-c2cc(OCCN3C(=O)c4ccccc4C3=O)c3ccccc3n2)cc1 | CCCOc1ccc(-c2cc(OCCN3CCN(C)CC3)c3ccccc3n2)cc1 | {
"plogp": {
"source": 3.26,
"target": 2.62,
"change": -0.64
},
"qed": {
"source": 0.34,
"target": 0.56,
"change": 0.22
},
"drd2": {
"source": 0.01,
"target": 0.55,
"change": 0.54
},
"bbbp": {
"source": 0.71,
"target": 0.94,
"change": 0.23
},
"mutagenici... | 1 | train | seen | CCCOc1ccc(-c2cc(OCCN3CCN(C)CC3)c3ccccc3n2)cc1 | bbbp+drd2+qed |
mumoinstruct:train:2aa49c48e518f73c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(C=Cc1ccccc1F)Nc1ccc(N2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a v... | <SMILES> CC(C)(C)c1ccc(N2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 </SMILES> | {"source_smiles": "O=C(C=Cc1ccccc1F)Nc1ccc(N2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1", "properties": {"plogp": {"source": 1.06, "target": 0.93, "change": -0.13}, "qed": {"source": 0.3, "target": 0.62, "change": 0.32}, "drd2": {"source": 0.09, "target": 0.56, "change": 0.47}, "bbbp": {"source": 0.49, "target": 0.82, "ch... | bbbp+drd2+qed | O=C(C=Cc1ccccc1F)Nc1ccc(N2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 | CC(C)(C)c1ccc(N2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 | {
"plogp": {
"source": 1.06,
"target": 0.93,
"change": -0.13
},
"qed": {
"source": 0.3,
"target": 0.62,
"change": 0.32
},
"drd2": {
"source": 0.09,
"target": 0.56,
"change": 0.47
},
"bbbp": {
"source": 0.49,
"target": 0.82,
"change": 0.33
},
"mutagenicit... | 0 | train | seen | CC(C)(C)c1ccc(N2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 | bbbp+drd2+qed |
mumoinstruct:train:92778f2aa4fadb7b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1c(Nc2c(C#N)cncc2C=Cc2cccc(OCCN3CCN(C)CC3)c2)ccc2[nH]ccc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid ... | <SMILES> Cc1c(Nc2c(C#N)cncc2C=CCCN2CCC(N)CC2)ccc2[nH]ccc12 </SMILES> | {"source_smiles": "Cc1c(Nc2c(C#N)cncc2C=Cc2cccc(OCCN3CCN(C)CC3)c2)ccc2[nH]ccc12", "properties": {"plogp": {"source": 2.39, "target": 1.56, "change": -0.83}, "qed": {"source": 0.35, "target": 0.57, "change": 0.22}, "drd2": {"source": 0.16, "target": 0.51, "change": 0.35}, "bbbp": {"source": 0.61, "target": 0.88, "change... | bbbp+drd2+qed | Cc1c(Nc2c(C#N)cncc2C=Cc2cccc(OCCN3CCN(C)CC3)c2)ccc2[nH]ccc12 | Cc1c(Nc2c(C#N)cncc2C=CCCN2CCC(N)CC2)ccc2[nH]ccc12 | {
"plogp": {
"source": 2.39,
"target": 1.56,
"change": -0.83
},
"qed": {
"source": 0.35,
"target": 0.57,
"change": 0.22
},
"drd2": {
"source": 0.16,
"target": 0.51,
"change": 0.35
},
"bbbp": {
"source": 0.61,
"target": 0.88,
"change": 0.27
},
"mutagenici... | 1 | train | seen | Cc1c(Nc2c(C#N)cncc2C=CCCN2CCC(N)CC2)ccc2[nH]ccc12 | bbbp+drd2+qed |
mumoinstruct:train:e6c83bf1369344af | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2nc3cc(Cl)ccc3c(NCCNc3c4ccc(Cl)cc4nc4ccc(OC)cc34)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid ... | <SMILES> COc1ccc2nc3cc(Cl)ccc3c(NCCCN3CCN(CCCN)CC3)c2c1 </SMILES> | {"source_smiles": "COc1ccc2nc3cc(Cl)ccc3c(NCCNc3c4ccc(Cl)cc4nc4ccc(OC)cc34)c2c1", "properties": {"plogp": {"source": 4.6, "target": 1.98, "change": -2.62}, "qed": {"source": 0.16, "target": 0.39, "change": 0.23}, "drd2": {"source": 0.02, "target": 0.44, "change": 0.42}, "bbbp": {"source": 0.28, "target": 0.93, "change"... | bbbp+drd2+qed | COc1ccc2nc3cc(Cl)ccc3c(NCCNc3c4ccc(Cl)cc4nc4ccc(OC)cc34)c2c1 | COc1ccc2nc3cc(Cl)ccc3c(NCCCN3CCN(CCCN)CC3)c2c1 | {
"plogp": {
"source": 4.6,
"target": 1.98,
"change": -2.62
},
"qed": {
"source": 0.16,
"target": 0.39,
"change": 0.23
},
"drd2": {
"source": 0.02,
"target": 0.44,
"change": 0.42
},
"bbbp": {
"source": 0.28,
"target": 0.93,
"change": 0.65
},
"mutagenicit... | 5 | train | seen | COc1ccc2nc3cc(Cl)ccc3c(NCCCN3CCN(CCCN)CC3)c2c1 | bbbp+drd2+qed |
mumoinstruct:train:0baf865e145feb9c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)CCCNS(=O)(=O)c2ccc(C)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a v... | <SMILES> COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(C)=O)CC1 </SMILES> | {"source_smiles": "COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)CCCNS(=O)(=O)c2ccc(C)cc2)CC1", "properties": {"plogp": {"source": 1.0, "target": 0.58, "change": -0.42}, "qed": {"source": 0.2, "target": 0.59, "change": 0.39}, "drd2": {"source": 0.2, "target": 0.49, "change": 0.29}, "bbbp": {"source": 0.64, "target": 0.95, "chan... | bbbp+drd2+qed | COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)CCCNS(=O)(=O)c2ccc(C)cc2)CC1 | COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(C)=O)CC1 | {
"plogp": {
"source": 1,
"target": 0.58,
"change": -0.42
},
"qed": {
"source": 0.2,
"target": 0.59,
"change": 0.39
},
"drd2": {
"source": 0.2,
"target": 0.49,
"change": 0.29
},
"bbbp": {
"source": 0.64,
"target": 0.95,
"change": 0.31
},
"mutagenicity": ... | 4 | train | seen | COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(C)=O)CC1 | bbbp+drd2+qed |
mumoinstruct:train:de4a96d0fd80bce3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(Nc4cnc(N5CCC(N)C5)nc4)c3c2)cc(Cl)c1O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a... | <SMILES> COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(N4CCN(C)CC4)c3c2)cc(Cl)c1O </SMILES> | {"source_smiles": "COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(Nc4cnc(N5CCC(N)C5)nc4)c3c2)cc(Cl)c1O", "properties": {"plogp": {"source": 1.57, "target": 2.28, "change": 0.71}, "qed": {"source": 0.28, "target": 0.57, "change": 0.29}, "drd2": {"source": 0.02, "target": 0.64, "change": 0.62}, "bbbp": {"source": 0.45, "target": 0.88, "... | bbbp+drd2+qed | COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(Nc4cnc(N5CCC(N)C5)nc4)c3c2)cc(Cl)c1O | COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(N4CCN(C)CC4)c3c2)cc(Cl)c1O | {
"plogp": {
"source": 1.57,
"target": 2.28,
"change": 0.71
},
"qed": {
"source": 0.28,
"target": 0.57,
"change": 0.29
},
"drd2": {
"source": 0.02,
"target": 0.64,
"change": 0.62
},
"bbbp": {
"source": 0.45,
"target": 0.88,
"change": 0.43
},
"mutagenicit... | 5 | train | seen | COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(N4CCN(C)CC4)c3c2)cc(Cl)c1O | bbbp+drd2+qed |
mumoinstruct:train:e920c04865cc193a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your respons... | <SMILES> Oc1ccc2c3c1OC1c4[nH]c5ccccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -29.18, "target": -25.95, "change": 3.23}, "qed": {"source": 0.16, "target": 0.6, "change": 0.44}, "drd2": {"source": 0.03, "target": 0.98, "change": 0.95}, "bbbp": {"source... | bbbp+drd2+qed | N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1c4[nH]c5ccccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -29.18,
"target": -25.95,
"change": 3.23
},
"qed": {
"source": 0.16,
"target": 0.6,
"change": 0.44
},
"drd2": {
"source": 0.03,
"target": 0.98,
"change": 0.95
},
"bbbp": {
"source": 0.3,
"target": 0.97,
"change": 0.67
},
"mutagenic... | 4 | train | seen | Oc1ccc2c3c1OC1c4[nH]c5ccccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | bbbp+drd2+qed |
mumoinstruct:train:d421d45882c30c8b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid... | <SMILES> O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccc2ccccc2c1 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -18.78, "change": 2.82}, "qed": {"source": 0.34, "target": 0.51, "change": 0.17}, "drd2": {"source": 0.06, "target": 0.5, "change": 0.44}, "bbbp": {"source": 0.52, "target": 0.79, "chan... | bbbp+drd2+qed | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccc2ccccc2c1 | {
"plogp": {
"source": -21.6,
"target": -18.78,
"change": 2.82
},
"qed": {
"source": 0.34,
"target": 0.51,
"change": 0.17
},
"drd2": {
"source": 0.06,
"target": 0.5,
"change": 0.44
},
"bbbp": {
"source": 0.52,
"target": 0.79,
"change": 0.27
},
"mutagenic... | 1 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccc2ccccc2c1 | bbbp+drd2+qed |
mumoinstruct:train:8736e6f52eaaf52e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3C)C1O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SM... | <SMILES> CN1CCC23c4c5ccc(O)c4OC2C(O)CCC3(O)C1C5 </SMILES> | {"source_smiles": "CC(=O)NCC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3C)C1O5", "properties": {"plogp": {"source": -22.44, "target": -28.26, "change": -5.82}, "qed": {"source": 0.38, "target": 0.65, "change": 0.27}, "drd2": {"source": 0.02, "target": 0.78, "change": 0.76}, "bbbp": {"source": 0.49, "target": 0.91, "chan... | bbbp+drd2+qed | CC(=O)NCC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3C)C1O5 | CN1CCC23c4c5ccc(O)c4OC2C(O)CCC3(O)C1C5 | {
"plogp": {
"source": -22.44,
"target": -28.26,
"change": -5.82
},
"qed": {
"source": 0.38,
"target": 0.65,
"change": 0.27
},
"drd2": {
"source": 0.02,
"target": 0.78,
"change": 0.76
},
"bbbp": {
"source": 0.49,
"target": 0.91,
"change": 0.42
},
"mutage... | 4 | train | seen | CN1CCC23c4c5ccc(O)c4OC2C(O)CCC3(O)C1C5 | bbbp+drd2+qed |
mumoinstruct:train:770d0b8913cdb722 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(N2CCN(c3ccncc3)CC2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES represent... | <SMILES> CCc1ncnc(N2CCC3(CCN(C)CC3)CC2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(N2CCN(c3ccncc3)CC2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": 0.33, "target": -0.09, "change": -0.42}, "qed": {"source": 0.69, "target": 0.8, "change": 0.11}, "drd2": {"source": 0.02, "target": 0.25, "change": 0.23}, "bbbp": {"source": 0.53, "target": 0.8, "change": 0.27}, "mutage... | bbbp+drd2+qed | CCc1ncnc(N2CCN(c3ccncc3)CC2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(N2CCC3(CCN(C)CC3)CC2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": 0.33,
"target": -0.09,
"change": -0.42
},
"qed": {
"source": 0.69,
"target": 0.8,
"change": 0.11
},
"drd2": {
"source": 0.02,
"target": 0.25,
"change": 0.23
},
"bbbp": {
"source": 0.53,
"target": 0.8,
"change": 0.27
},
"mutagenicit... | 0 | train | seen | CCc1ncnc(N2CCC3(CCN(C)CC3)CC2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+qed |
mumoinstruct:train:7252ed5541d2195f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid... | <SMILES> Cc1ccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)cc1 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -19.33, "change": 2.27}, "qed": {"source": 0.34, "target": 0.65, "change": 0.31}, "drd2": {"source": 0.06, "target": 0.47, "change": 0.41}, "bbbp": {"source": 0.52, "target": 0.77, "cha... | bbbp+drd2+qed | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | Cc1ccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)cc1 | {
"plogp": {
"source": -21.6,
"target": -19.33,
"change": 2.27
},
"qed": {
"source": 0.34,
"target": 0.65,
"change": 0.31
},
"drd2": {
"source": 0.06,
"target": 0.47,
"change": 0.41
},
"bbbp": {
"source": 0.52,
"target": 0.77,
"change": 0.25
},
"mutageni... | 0 | train | seen | Cc1ccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)cc1 | bbbp+drd2+qed |
mumoinstruct:train:21a24988e276170b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc2c(C(=O)NCC(O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only cont... | <SMILES> O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2c(F)cccc12 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc2c(C(=O)NCC(O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1", "properties": {"plogp": {"source": -0.19, "target": 0.95, "change": 1.14}, "qed": {"source": 0.32, "target": 0.45, "change": 0.13}, "drd2": {"source": 0.39, "target": 0.88, "change": 0.49}, "bbbp": {"source": 0.26, "target": 0... | bbbp+drd2+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... | 0 | train | seen | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2c(F)cccc12 | bbbp+drd2+qed |
mumoinstruct:train:541405d8275c1fe4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(=NCCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5)NCc1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only ... | <SMILES> Oc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES> | {"source_smiles": "NC(=NCCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5)NCc1ccccc1", "properties": {"plogp": {"source": -18.89, "target": -19.32, "change": -0.43}, "qed": {"source": 0.16, "target": 0.5, "change": 0.34}, "drd2": {"source": 0.18, "target": 0.96, "change": 0.78}, "bbbp": {"source": 0.67, "tar... | bbbp+drd2+qed | NC(=NCCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5)NCc1ccccc1 | Oc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -18.89,
"target": -19.32,
"change": -0.43
},
"qed": {
"source": 0.16,
"target": 0.5,
"change": 0.34
},
"drd2": {
"source": 0.18,
"target": 0.96,
"change": 0.78
},
"bbbp": {
"source": 0.67,
"target": 0.88,
"change": 0.21
},
"mutagen... | 4 | train | seen | Oc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | bbbp+drd2+qed |
mumoinstruct:train:ec926f036c4edd6f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(Nc4ccc(N5CCNCC5)cn4)c3c2)cc(Cl)c1O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a v... | <SMILES> COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(NCC4CCN(C)CC4)c3c2)cc(Cl)c1O </SMILES> | {"source_smiles": "COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(Nc4ccc(N5CCNCC5)cn4)c3c2)cc(Cl)c1O", "properties": {"plogp": {"source": 2.5, "target": 2.84, "change": 0.34}, "qed": {"source": 0.27, "target": 0.43, "change": 0.16}, "drd2": {"source": 0.05, "target": 0.26, "change": 0.21}, "bbbp": {"source": 0.39, "target": 0.93, "cha... | bbbp+drd2+qed | COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(Nc4ccc(N5CCNCC5)cn4)c3c2)cc(Cl)c1O | COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(NCC4CCN(C)CC4)c3c2)cc(Cl)c1O | {
"plogp": {
"source": 2.5,
"target": 2.84,
"change": 0.34
},
"qed": {
"source": 0.27,
"target": 0.43,
"change": 0.16
},
"drd2": {
"source": 0.05,
"target": 0.26,
"change": 0.21
},
"bbbp": {
"source": 0.39,
"target": 0.93,
"change": 0.54
},
"mutagenicity... | 0 | train | seen | COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(NCC4CCN(C)CC4)c3c2)cc(Cl)c1O | bbbp+drd2+qed |
mumoinstruct:train:96d9fb386662fe73 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CCc1ccc(F)cc1)c1ccccc1OCC(O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a v... | <SMILES> COc1ccccc1N1CCN(CC(O)COc2ccccc2C(=O)CCc2ccc(F)cc2)CC1 </SMILES> | {"source_smiles": "O=C(CCc1ccc(F)cc1)c1ccccc1OCC(O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1", "properties": {"plogp": {"source": 1.68, "target": 1.87, "change": 0.19}, "qed": {"source": 0.24, "target": 0.4, "change": 0.16}, "drd2": {"source": 0.36, "target": 0.93, "change": 0.57}, "bbbp": {"source": 0.47, "target": 0.67, "cha... | bbbp+drd2+qed | O=C(CCc1ccc(F)cc1)c1ccccc1OCC(O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 | COc1ccccc1N1CCN(CC(O)COc2ccccc2C(=O)CCc2ccc(F)cc2)CC1 | {
"plogp": {
"source": 1.68,
"target": 1.87,
"change": 0.19
},
"qed": {
"source": 0.24,
"target": 0.4,
"change": 0.16
},
"drd2": {
"source": 0.36,
"target": 0.93,
"change": 0.57
},
"bbbp": {
"source": 0.47,
"target": 0.67,
"change": 0.2
},
"mutagenicity"... | 2 | train | seen | COc1ccccc1N1CCN(CC(O)COc2ccccc2C(=O)CCc2ccc(F)cc2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:21da3cc23f6f18cd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cccc(C=Cc2ccc3nc(NC4CCN(CCN)CC4)n(Cc4nc(C)ccc4O)c3c2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SM... | <SMILES> Cc1ccc(O)c(Cn2c(NC3CCN(CCN)CC3)nc3c(C)cccc32)n1 </SMILES> | {"source_smiles": "Cc1cccc(C=Cc2ccc3nc(NC4CCN(CCN)CC4)n(Cc4nc(C)ccc4O)c3c2)c1", "properties": {"plogp": {"source": 2.06, "target": 0.73, "change": -1.33}, "qed": {"source": 0.3, "target": 0.6, "change": 0.3}, "drd2": {"source": 0.16, "target": 0.39, "change": 0.23}, "bbbp": {"source": 0.62, "target": 0.88, "change": 0.... | bbbp+drd2+qed | Cc1cccc(C=Cc2ccc3nc(NC4CCN(CCN)CC4)n(Cc4nc(C)ccc4O)c3c2)c1 | Cc1ccc(O)c(Cn2c(NC3CCN(CCN)CC3)nc3c(C)cccc32)n1 | {
"plogp": {
"source": 2.06,
"target": 0.73,
"change": -1.33
},
"qed": {
"source": 0.3,
"target": 0.6,
"change": 0.3
},
"drd2": {
"source": 0.16,
"target": 0.39,
"change": 0.23
},
"bbbp": {
"source": 0.62,
"target": 0.88,
"change": 0.26
},
"mutagenicity"... | 5 | train | seen | Cc1ccc(O)c(Cn2c(NC3CCN(CCN)CC3)nc3c(C)cccc32)n1 | bbbp+drd2+qed |
mumoinstruct:train:214d9a73a270eabb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)CC2CCC1N2C(=O)NCc1ccco1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMI... | <SMILES> COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)CC2CCC1N2C </SMILES> | {"source_smiles": "COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)CC2CCC1N2C(=O)NCc1ccco1", "properties": {"plogp": {"source": 0.82, "target": 0.53, "change": -0.29}, "qed": {"source": 0.47, "target": 0.73, "change": 0.26}, "drd2": {"source": 0.0, "target": 0.23, "change": 0.23}, "bbbp": {"source": 0.69, "target": 0.97, "change": 0... | bbbp+drd2+qed | COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)CC2CCC1N2C(=O)NCc1ccco1 | COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)CC2CCC1N2C | {
"plogp": {
"source": 0.82,
"target": 0.53,
"change": -0.29
},
"qed": {
"source": 0.47,
"target": 0.73,
"change": 0.26
},
"drd2": {
"source": 0,
"target": 0.23,
"change": 0.23
},
"bbbp": {
"source": 0.69,
"target": 0.97,
"change": 0.28
},
"mutagenicity"... | 4 | train | seen | COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)CC2CCC1N2C | bbbp+drd2+qed |
mumoinstruct:train:0a21842f3e04f496 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)c4cc5ccccc5o4)CC3)cc21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid... | <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)c4cc5ccccc5o4)CC3)cc21", "properties": {"plogp": {"source": 1.6, "target": 1.67, "change": 0.07}, "qed": {"source": 0.5, "target": 0.7, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.68, "change": 0.68}, "bbbp": {"source": 0.28, "target": 0.56, "change": 0.... | bbbp+drd2+qed | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)c4cc5ccccc5o4)CC3)cc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | {
"plogp": {
"source": 1.6,
"target": 1.67,
"change": 0.07
},
"qed": {
"source": 0.5,
"target": 0.7,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0.68,
"change": 0.68
},
"bbbp": {
"source": 0.28,
"target": 0.56,
"change": 0.28
},
"mutagenicity": {
... | 2 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | bbbp+drd2+qed |
mumoinstruct:train:5c63fac26fc506ba | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccccc1N1CCN(CCn2c(=O)[nH]c3[nH]c(-c4ccc(OCCOc5ccccc5)cc4)cc3c2=O)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only cont... | <SMILES> COc1ccccc1N1CCN(CCn2c(=O)[nH]c3cc(-c4ccccc4)[nH]c3c2=O)CC1 </SMILES> | {"source_smiles": "COc1ccccc1N1CCN(CCn2c(=O)[nH]c3[nH]c(-c4ccc(OCCOc5ccccc5)cc4)cc3c2=O)CC1", "properties": {"plogp": {"source": 1.66, "target": 0.92, "change": -0.74}, "qed": {"source": 0.23, "target": 0.48, "change": 0.25}, "drd2": {"source": 0.07, "target": 0.27, "change": 0.2}, "bbbp": {"source": 0.58, "target": 0.... | bbbp+drd2+qed | COc1ccccc1N1CCN(CCn2c(=O)[nH]c3[nH]c(-c4ccc(OCCOc5ccccc5)cc4)cc3c2=O)CC1 | COc1ccccc1N1CCN(CCn2c(=O)[nH]c3cc(-c4ccccc4)[nH]c3c2=O)CC1 | {
"plogp": {
"source": 1.66,
"target": 0.92,
"change": -0.74
},
"qed": {
"source": 0.23,
"target": 0.48,
"change": 0.25
},
"drd2": {
"source": 0.07,
"target": 0.27,
"change": 0.2
},
"bbbp": {
"source": 0.58,
"target": 0.79,
"change": 0.21
},
"mutagenicit... | 5 | train | seen | COc1ccccc1N1CCN(CCn2c(=O)[nH]c3cc(-c4ccccc4)[nH]c3c2=O)CC1 | bbbp+drd2+qed |
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