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:34952fb5eb13913c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Nc1ccc(-n2nccn2)nc1)N1CCC2(CC1)CN(Cc1cccc(Oc3ccc(Cl)cc3)c1)C2 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a v... | <SMILES> O=C(Nc1cccnc1)N1CCC2(CC1)CN(Cc1cccc(Oc3ccc(Cl)cc3)c1)C2 </SMILES> | {"source_smiles": "O=C(Nc1ccc(-n2nccn2)nc1)N1CCC2(CC1)CN(Cc1cccc(Oc3ccc(Cl)cc3)c1)C2", "properties": {"plogp": {"source": 1.91, "target": 2.72, "change": 0.81}, "qed": {"source": 0.37, "target": 0.53, "change": 0.16}, "drd2": {"source": 0.05, "target": 0.31, "change": 0.26}, "bbbp": {"source": 0.66, "target": 0.88, "ch... | bbbp+drd2+qed | O=C(Nc1ccc(-n2nccn2)nc1)N1CCC2(CC1)CN(Cc1cccc(Oc3ccc(Cl)cc3)c1)C2 | O=C(Nc1cccnc1)N1CCC2(CC1)CN(Cc1cccc(Oc3ccc(Cl)cc3)c1)C2 | {
"plogp": {
"source": 1.91,
"target": 2.72,
"change": 0.81
},
"qed": {
"source": 0.37,
"target": 0.53,
"change": 0.16
},
"drd2": {
"source": 0.05,
"target": 0.31,
"change": 0.26
},
"bbbp": {
"source": 0.66,
"target": 0.88,
"change": 0.22
},
"mutagenicit... | 0 | train | seen | O=C(Nc1cccnc1)N1CCC2(CC1)CN(Cc1cccc(Oc3ccc(Cl)cc3)c1)C2 | bbbp+drd2+qed |
mumoinstruct:train:215d3db62f5c5ae8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCNc1nnc(-c2cnc(N3CCN(C4CCN(C(=O)c5ccc(Cl)nc5N)CC4)C(CC)C3)c(C(F)(F)F)n2)o1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only c... | <SMILES> CCC1CN(c2ncc(C(=O)NC3CC3)nc2C(F)(F)F)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1 </SMILES> | {"source_smiles": "CCNc1nnc(-c2cnc(N3CCN(C4CCN(C(=O)c5ccc(Cl)nc5N)CC4)C(CC)C3)c(C(F)(F)F)n2)o1", "properties": {"plogp": {"source": 0.2, "target": 0.08, "change": -0.12}, "qed": {"source": 0.38, "target": 0.5, "change": 0.12}, "drd2": {"source": 0.16, "target": 0.38, "change": 0.22}, "bbbp": {"source": 0.67, "target": ... | bbbp+drd2+qed | CCNc1nnc(-c2cnc(N3CCN(C4CCN(C(=O)c5ccc(Cl)nc5N)CC4)C(CC)C3)c(C(F)(F)F)n2)o1 | CCC1CN(c2ncc(C(=O)NC3CC3)nc2C(F)(F)F)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1 | {
"plogp": {
"source": 0.2,
"target": 0.08,
"change": -0.12
},
"qed": {
"source": 0.38,
"target": 0.5,
"change": 0.12
},
"drd2": {
"source": 0.16,
"target": 0.38,
"change": 0.22
},
"bbbp": {
"source": 0.67,
"target": 0.91,
"change": 0.24
},
"mutagenicity... | 5 | train | seen | CCC1CN(c2ncc(C(=O)NC3CC3)nc2C(F)(F)F)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1 | bbbp+drd2+qed |
mumoinstruct:train:5c66d783cc64ffe0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=S(=O)(c1ccccc1Cl)N1CCC(N2CCC(O)(c3ccc(Oc4ccccc4)cc3)CC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid... | <SMILES> O=S(=O)(c1ccccc1Cl)N1CCC(N2CCC(O)(c3ccc(Cl)cc3)CC2)CC1 </SMILES> | {"source_smiles": "O=S(=O)(c1ccccc1Cl)N1CCC(N2CCC(O)(c3ccc(Oc4ccccc4)cc3)CC2)CC1", "properties": {"plogp": {"source": 2.88, "target": 2.15, "change": -0.73}, "qed": {"source": 0.47, "target": 0.73, "change": 0.26}, "drd2": {"source": 0.37, "target": 0.89, "change": 0.52}, "bbbp": {"source": 0.52, "target": 0.83, "chang... | bbbp+drd2+qed | O=S(=O)(c1ccccc1Cl)N1CCC(N2CCC(O)(c3ccc(Oc4ccccc4)cc3)CC2)CC1 | O=S(=O)(c1ccccc1Cl)N1CCC(N2CCC(O)(c3ccc(Cl)cc3)CC2)CC1 | {
"plogp": {
"source": 2.88,
"target": 2.15,
"change": -0.73
},
"qed": {
"source": 0.47,
"target": 0.73,
"change": 0.26
},
"drd2": {
"source": 0.37,
"target": 0.89,
"change": 0.52
},
"bbbp": {
"source": 0.52,
"target": 0.83,
"change": 0.31
},
"mutagenici... | 4 | train | seen | O=S(=O)(c1ccccc1Cl)N1CCC(N2CCC(O)(c3ccc(Cl)cc3)CC2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:bc63acacf97240f5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1cc(C=C2Oc3cccc(O)c3C2=O)c2c(-c3ccc(C(=O)N4CCOCC4)cc3)ccnc21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a vali... | <SMILES> CN1CCN(c2ccnc3c2c(C=C2Oc4cccc(O)c4C2=O)cn3C)CC1 </SMILES> | {"source_smiles": "Cn1cc(C=C2Oc3cccc(O)c3C2=O)c2c(-c3ccc(C(=O)N4CCOCC4)cc3)ccnc21", "properties": {"plogp": {"source": 1.59, "target": 0.6, "change": -0.99}, "qed": {"source": 0.44, "target": 0.68, "change": 0.24}, "drd2": {"source": 0.0, "target": 0.43, "change": 0.43}, "bbbp": {"source": 0.16, "target": 0.75, "change... | bbbp+drd2+qed | Cn1cc(C=C2Oc3cccc(O)c3C2=O)c2c(-c3ccc(C(=O)N4CCOCC4)cc3)ccnc21 | CN1CCN(c2ccnc3c2c(C=C2Oc4cccc(O)c4C2=O)cn3C)CC1 | {
"plogp": {
"source": 1.59,
"target": 0.6,
"change": -0.99
},
"qed": {
"source": 0.44,
"target": 0.68,
"change": 0.24
},
"drd2": {
"source": 0,
"target": 0.43,
"change": 0.43
},
"bbbp": {
"source": 0.16,
"target": 0.75,
"change": 0.59
},
"mutagenicity":... | 0 | train | seen | CN1CCN(c2ccnc3c2c(C=C2Oc4cccc(O)c4C2=O)cn3C)CC1 | bbbp+drd2+qed |
mumoinstruct:train:5a6fdd59977b5787 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(S(=O)(=O)c4ccc(N)cc4)CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a va... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Cl)o4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(S(=O)(=O)c4ccc(N)cc4)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -0.42, "target": 0.47, "change": 0.89}, "qed": {"source": 0.59, "target": 0.73, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.51, "change": 0.51}, "bbbp": {"source": 0.32, "target": 0.66, "cha... | bbbp+drd2+qed | CC(=O)NCC1CN(c2ccc(N3CCN(S(=O)(=O)c4ccc(N)cc4)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Cl)o4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -0.42,
"target": 0.47,
"change": 0.89
},
"qed": {
"source": 0.59,
"target": 0.73,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0.51,
"change": 0.51
},
"bbbp": {
"source": 0.32,
"target": 0.66,
"change": 0.34
},
"mutagenicity"... | 0 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Cl)o4)CC3)c(F)c2)C(=O)O1 | bbbp+drd2+qed |
mumoinstruct:train:2e7cac84a8207af9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2nccc(C(O)CN3CCC(NCc4nc5c(OCc6ccccc6)cccc5[nH]4)CC3)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a val... | <SMILES> COc1ccc2nccc(C(O)CN3CCC(NCc4cc5ccc(Cl)cc5[nH]4)CC3)c2c1 </SMILES> | {"source_smiles": "COc1ccc2nccc(C(O)CN3CCC(NCc4nc5c(OCc6ccccc6)cccc5[nH]4)CC3)c2c1", "properties": {"plogp": {"source": 1.89, "target": 1.75, "change": -0.14}, "qed": {"source": 0.23, "target": 0.37, "change": 0.14}, "drd2": {"source": 0.4, "target": 0.93, "change": 0.53}, "bbbp": {"source": 0.35, "target": 0.63, "chan... | bbbp+drd2+qed | COc1ccc2nccc(C(O)CN3CCC(NCc4nc5c(OCc6ccccc6)cccc5[nH]4)CC3)c2c1 | COc1ccc2nccc(C(O)CN3CCC(NCc4cc5ccc(Cl)cc5[nH]4)CC3)c2c1 | {
"plogp": {
"source": 1.89,
"target": 1.75,
"change": -0.14
},
"qed": {
"source": 0.23,
"target": 0.37,
"change": 0.14
},
"drd2": {
"source": 0.4,
"target": 0.93,
"change": 0.53
},
"bbbp": {
"source": 0.35,
"target": 0.63,
"change": 0.28
},
"mutagenicit... | 0 | train | seen | COc1ccc2nccc(C(O)CN3CCC(NCc4cc5ccc(Cl)cc5[nH]4)CC3)c2c1 | bbbp+drd2+qed |
mumoinstruct:train:f7193bd16e0f825e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNC(=O)c1c2cc(C3CC3)c(N(CCCNC(=O)c3ncoc3C)S(C)(=O)=O)cc2nn1-c1ccc(Br)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only cont... | <SMILES> CNC(=O)c1c2cc(C3CC3)c(N(CCCN3CCOCC3)S(C)(=O)=O)cc2nn1-c1ccc(Br)cc1 </SMILES> | {"source_smiles": "CNC(=O)c1c2cc(C3CC3)c(N(CCCNC(=O)c3ncoc3C)S(C)(=O)=O)cc2nn1-c1ccc(Br)cc1", "properties": {"plogp": {"source": 1.04, "target": 1.06, "change": 0.02}, "qed": {"source": 0.25, "target": 0.41, "change": 0.16}, "drd2": {"source": 0.01, "target": 0.38, "change": 0.37}, "bbbp": {"source": 0.69, "target": 0.... | bbbp+drd2+qed | CNC(=O)c1c2cc(C3CC3)c(N(CCCNC(=O)c3ncoc3C)S(C)(=O)=O)cc2nn1-c1ccc(Br)cc1 | CNC(=O)c1c2cc(C3CC3)c(N(CCCN3CCOCC3)S(C)(=O)=O)cc2nn1-c1ccc(Br)cc1 | {
"plogp": {
"source": 1.04,
"target": 1.06,
"change": 0.02
},
"qed": {
"source": 0.25,
"target": 0.41,
"change": 0.16
},
"drd2": {
"source": 0.01,
"target": 0.38,
"change": 0.37
},
"bbbp": {
"source": 0.69,
"target": 0.9,
"change": 0.21
},
"mutagenicity... | 0 | train | seen | CNC(=O)c1c2cc(C3CC3)c(N(CCCN3CCOCC3)S(C)(=O)=O)cc2nn1-c1ccc(Br)cc1 | bbbp+drd2+qed |
mumoinstruct:train:0b682ef416b7d2a8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(c1ncc[nH]1)N1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contai... | <SMILES> CCN(CC)C1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 </SMILES> | {"source_smiles": "O=C(c1ncc[nH]1)N1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1", "properties": {"plogp": {"source": 0.52, "target": 1.78, "change": 1.26}, "qed": {"source": 0.43, "target": 0.55, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.4, "change": 0.39}, "bbbp": {"source": 0.44, "target": 0.96,... | bbbp+drd2+qed | O=C(c1ncc[nH]1)N1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 | CCN(CC)C1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 | {
"plogp": {
"source": 0.52,
"target": 1.78,
"change": 1.26
},
"qed": {
"source": 0.43,
"target": 0.55,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0.4,
"change": 0.39
},
"bbbp": {
"source": 0.44,
"target": 0.96,
"change": 0.52
},
"mutagenicity... | 5 | train | seen | CCN(CC)C1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 | bbbp+drd2+qed |
mumoinstruct:train:0d39259aaf658e3b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(Cc4nc(C)c(C)o4)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)N3CCN(CC4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCN(Cc4nc(C)c(C)o4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": 1.1, "target": 1.06, "change": -0.04}, "qed": {"source": 0.38, "target": 0.56, "change": 0.18}, "drd2": {"source": 0.05, "target": 0.57, "change": 0.52}, "bbbp": {"source": 0.58, "target": 0.86,... | bbbp+drd2+qed | CCc1ncnc(-c2ccc(C(=O)N3CCN(Cc4nc(C)c(C)o4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": 1.1,
"target": 1.06,
"change": -0.04
},
"qed": {
"source": 0.38,
"target": 0.56,
"change": 0.18
},
"drd2": {
"source": 0.05,
"target": 0.57,
"change": 0.52
},
"bbbp": {
"source": 0.58,
"target": 0.86,
"change": 0.28
},
"mutagenicit... | 5 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+qed |
mumoinstruct:train:9c7b662fd1e52d18 | 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(Oc2ccc(C(=O)O)cc2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a... | <SMILES> COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(OCC2CCCO2)n1 </SMILES> | {"source_smiles": "COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2ccc(C(=O)O)cc2)n1", "properties": {"plogp": {"source": 2.16, "target": 0.87, "change": -1.29}, "qed": {"source": 0.37, "target": 0.56, "change": 0.19}, "drd2": {"source": 0.19, "target": 0.51, "change": 0.32}, "bbbp": {"source": 0.31, "target": 0.79, ... | bbbp+drd2+qed | COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2ccc(C(=O)O)cc2)n1 | COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(OCC2CCCO2)n1 | {
"plogp": {
"source": 2.16,
"target": 0.87,
"change": -1.29
},
"qed": {
"source": 0.37,
"target": 0.56,
"change": 0.19
},
"drd2": {
"source": 0.19,
"target": 0.51,
"change": 0.32
},
"bbbp": {
"source": 0.31,
"target": 0.79,
"change": 0.48
},
"mutagenici... | 0 | train | seen | COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(OCC2CCCO2)n1 | bbbp+drd2+qed |
mumoinstruct:train:85bd41a460c28593 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1c(N2CCN(C(S)=Nc3ccc(F)cc3)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contai... | <SMILES> COc1c(N2CCN(CCC#N)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 </SMILES> | {"source_smiles": "COc1c(N2CCN(C(S)=Nc3ccc(F)cc3)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12", "properties": {"plogp": {"source": 1.0, "target": 0.01, "change": -0.99}, "qed": {"source": 0.29, "target": 0.76, "change": 0.47}, "drd2": {"source": 0.04, "target": 0.26, "change": 0.22}, "bbbp": {"source": 0.46, "target": 0.74... | bbbp+drd2+qed | COc1c(N2CCN(C(S)=Nc3ccc(F)cc3)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 | COc1c(N2CCN(CCC#N)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 | {
"plogp": {
"source": 1,
"target": 0.01,
"change": -0.99
},
"qed": {
"source": 0.29,
"target": 0.76,
"change": 0.47
},
"drd2": {
"source": 0.04,
"target": 0.26,
"change": 0.22
},
"bbbp": {
"source": 0.46,
"target": 0.74,
"change": 0.28
},
"mutagenicity"... | 2 | train | seen | COc1c(N2CCN(CCC#N)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 | bbbp+drd2+qed |
mumoinstruct:train:5951b0a1903d62c4 | 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)=Cc3ccc(C#N)cc3)c2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only ... | <SMILES> COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)CCN3CCN(C)CC3)c2)n1 </SMILES> | {"source_smiles": "COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)C(C#N)=Cc3ccc(C#N)cc3)c2)n1", "properties": {"plogp": {"source": 2.69, "target": 1.66, "change": -1.03}, "qed": {"source": 0.17, "target": 0.36, "change": 0.19}, "drd2": {"source": 0.04, "target": 0.27, "change": 0.23}, "bbbp": {"source": 0.22, "target... | bbbp+drd2+qed | COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)C(C#N)=Cc3ccc(C#N)cc3)c2)n1 | COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)CCN3CCN(C)CC3)c2)n1 | {
"plogp": {
"source": 2.69,
"target": 1.66,
"change": -1.03
},
"qed": {
"source": 0.17,
"target": 0.36,
"change": 0.19
},
"drd2": {
"source": 0.04,
"target": 0.27,
"change": 0.23
},
"bbbp": {
"source": 0.22,
"target": 0.5,
"change": 0.28
},
"mutagenicit... | 2 | train | seen | COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)CCN3CCN(C)CC3)c2)n1 | bbbp+drd2+qed |
mumoinstruct:train:7dad386e434ebeb1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2c(cc1O)C(Cc1ccc(Oc3cc(CC4NCCc5cc(OC)c(O)cc54)ccc3OC)cc1)NCC2 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a... | <SMILES> COc1ccc(CC2NCCc3cc(O)c(OC)cc32)cc1 </SMILES> | {"source_smiles": "COc1cc2c(cc1O)C(Cc1ccc(Oc3cc(CC4NCCc5cc(OC)c(O)cc54)ccc3OC)cc1)NCC2", "properties": {"plogp": {"source": 1.78, "target": 0.96, "change": -0.82}, "qed": {"source": 0.2, "target": 0.91, "change": 0.71}, "drd2": {"source": 0.04, "target": 0.81, "change": 0.77}, "bbbp": {"source": 0.12, "target": 0.73, "... | bbbp+drd2+qed | COc1cc2c(cc1O)C(Cc1ccc(Oc3cc(CC4NCCc5cc(OC)c(O)cc54)ccc3OC)cc1)NCC2 | COc1ccc(CC2NCCc3cc(O)c(OC)cc32)cc1 | {
"plogp": {
"source": 1.78,
"target": 0.96,
"change": -0.82
},
"qed": {
"source": 0.2,
"target": 0.91,
"change": 0.71
},
"drd2": {
"source": 0.04,
"target": 0.81,
"change": 0.77
},
"bbbp": {
"source": 0.12,
"target": 0.73,
"change": 0.61
},
"mutagenicit... | 4 | train | seen | COc1ccc(CC2NCCc3cc(O)c(OC)cc32)cc1 | bbbp+drd2+qed |
mumoinstruct:train:342d9848cfc0639a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(N2CCOCC2)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid S... | <SMILES> Cc1cc(C(=O)NC2CCC(CCN3CCN(c4nccc5c4CCO5)CC3)CC2)on1 </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(N2CCOCC2)nc1", "properties": {"plogp": {"source": 0.71, "target": 0.78, "change": 0.07}, "qed": {"source": 0.6, "target": 0.74, "change": 0.14}, "drd2": {"source": 0.46, "target": 0.99, "change": 0.53}, "bbbp": {"source": 0.67, "target": 0.91, "change": ... | bbbp+drd2+qed | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(N2CCOCC2)nc1 | Cc1cc(C(=O)NC2CCC(CCN3CCN(c4nccc5c4CCO5)CC3)CC2)on1 | {
"plogp": {
"source": 0.71,
"target": 0.78,
"change": 0.07
},
"qed": {
"source": 0.6,
"target": 0.74,
"change": 0.14
},
"drd2": {
"source": 0.46,
"target": 0.99,
"change": 0.53
},
"bbbp": {
"source": 0.67,
"target": 0.91,
"change": 0.24
},
"mutagenicity... | 0 | train | seen | Cc1cc(C(=O)NC2CCC(CCN3CCN(c4nccc5c4CCO5)CC3)CC2)on1 | bbbp+drd2+qed |
mumoinstruct:train:15d98568f036feb0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response s... | <SMILES> Oc1ccc2c3c1OC1c4[nH]c5c(F)cccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -29.03, "target": -26.05, "change": 2.98}, "qed": {"source": 0.25, "target": 0.58, "change": 0.33}, "drd2": {"source": 0.03, "target": 0.99, "change": 0.96}, "bbbp": {"source":... | bbbp+drd2+qed | NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1c4[nH]c5c(F)cccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -29.03,
"target": -26.05,
"change": 2.98
},
"qed": {
"source": 0.25,
"target": 0.58,
"change": 0.33
},
"drd2": {
"source": 0.03,
"target": 0.99,
"change": 0.96
},
"bbbp": {
"source": 0.62,
"target": 0.98,
"change": 0.36
},
"mutagen... | 4 | train | seen | Oc1ccc2c3c1OC1c4[nH]c5c(F)cccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | bbbp+drd2+qed |
mumoinstruct:train:fe974f039c824df2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C(=NC)NC#N)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a v... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C(CC)CC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCN(C(=NC)NC#N)CC3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.33, "target": 1.48, "change": 1.81}, "qed": {"source": 0.18, "target": 0.51, "change": 0.33}, "drd2": {"source": 0.02, "target": 0.4, "change": 0.38}, "bbbp": {"source": 0.15, "target": 0.72, "ch... | bbbp+drd2+qed | CCc1ncnc(-c2ccc(C(=O)N3CCN(C(=NC)NC#N)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(C(CC)CC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.33,
"target": 1.48,
"change": 1.81
},
"qed": {
"source": 0.18,
"target": 0.51,
"change": 0.33
},
"drd2": {
"source": 0.02,
"target": 0.4,
"change": 0.38
},
"bbbp": {
"source": 0.15,
"target": 0.72,
"change": 0.57
},
"mutagenicit... | 1 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C(CC)CC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+qed |
mumoinstruct:train:8f5096862eb4c8b8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Nc1ccc(OCCCN2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1)c1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a v... | <SMILES> OC(CN1CCN(CCCOc2ccc(F)cc2)CC1)(Cn1cncn1)c1ccc(F)cc1F </SMILES> | {"source_smiles": "O=C(Nc1ccc(OCCCN2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1)c1ccccc1", "properties": {"plogp": {"source": 1.06, "target": 0.35, "change": -0.71}, "qed": {"source": 0.25, "target": 0.46, "change": 0.21}, "drd2": {"source": 0.3, "target": 0.74, "change": 0.44}, "bbbp": {"source": 0.45, "target": 0.75, "ch... | bbbp+drd2+qed | O=C(Nc1ccc(OCCCN2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1)c1ccccc1 | OC(CN1CCN(CCCOc2ccc(F)cc2)CC1)(Cn1cncn1)c1ccc(F)cc1F | {
"plogp": {
"source": 1.06,
"target": 0.35,
"change": -0.71
},
"qed": {
"source": 0.25,
"target": 0.46,
"change": 0.21
},
"drd2": {
"source": 0.3,
"target": 0.74,
"change": 0.44
},
"bbbp": {
"source": 0.45,
"target": 0.75,
"change": 0.3
},
"mutagenicity... | 1 | train | seen | OC(CN1CCN(CCCOc2ccc(F)cc2)CC1)(Cn1cncn1)c1ccc(F)cc1F | bbbp+drd2+qed |
mumoinstruct:train:6e5c2c675a684b40 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)C1OC(OC(=O)N2CC(N3CCN(c4ncccn4)CC3)CC2C(=O)N2CCC(F)(F)C2)C(O)C(O)C1O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only co... | <SMILES> NC(=O)N1CC(N2CCN(c3ncccn3)CC2)CC1C(=O)N1CCC(F)(F)C1 </SMILES> | {"source_smiles": "O=C(O)C1OC(OC(=O)N2CC(N3CCN(c4ncccn4)CC3)CC2C(=O)N2CCC(F)(F)C2)C(O)C(O)C1O", "properties": {"plogp": {"source": -4.85, "target": -2.23, "change": 2.62}, "qed": {"source": 0.3, "target": 0.75, "change": 0.45}, "drd2": {"source": 0.04, "target": 0.4, "change": 0.36}, "bbbp": {"source": 0.46, "target": ... | bbbp+drd2+qed | O=C(O)C1OC(OC(=O)N2CC(N3CCN(c4ncccn4)CC3)CC2C(=O)N2CCC(F)(F)C2)C(O)C(O)C1O | NC(=O)N1CC(N2CCN(c3ncccn3)CC2)CC1C(=O)N1CCC(F)(F)C1 | {
"plogp": {
"source": -4.85,
"target": -2.23,
"change": 2.62
},
"qed": {
"source": 0.3,
"target": 0.75,
"change": 0.45
},
"drd2": {
"source": 0.04,
"target": 0.4,
"change": 0.36
},
"bbbp": {
"source": 0.46,
"target": 0.92,
"change": 0.46
},
"mutagenicit... | 2 | train | seen | NC(=O)N1CC(N2CCN(c3ncccn3)CC2)CC1C(=O)N1CCC(F)(F)C1 | bbbp+drd2+qed |
mumoinstruct:train:72ad9a5daf9449f7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(CCNCC(O)COc2ccc(Cc3nc(C(C)=O)c[nH]3)cc2)cc1OC </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES ... | <SMILES> COc1ccc(CCNCC(O)COc2ccc(Cl)cc2)cc1OC </SMILES> | {"source_smiles": "COc1ccc(CCNCC(O)COc2ccc(Cc3nc(C(C)=O)c[nH]3)cc2)cc1OC", "properties": {"plogp": {"source": 0.39, "target": 1.37, "change": 0.98}, "qed": {"source": 0.27, "target": 0.63, "change": 0.36}, "drd2": {"source": 0.01, "target": 0.22, "change": 0.21}, "bbbp": {"source": 0.12, "target": 0.43, "change": 0.31}... | bbbp+drd2+qed | COc1ccc(CCNCC(O)COc2ccc(Cc3nc(C(C)=O)c[nH]3)cc2)cc1OC | COc1ccc(CCNCC(O)COc2ccc(Cl)cc2)cc1OC | {
"plogp": {
"source": 0.39,
"target": 1.37,
"change": 0.98
},
"qed": {
"source": 0.27,
"target": 0.63,
"change": 0.36
},
"drd2": {
"source": 0.01,
"target": 0.22,
"change": 0.21
},
"bbbp": {
"source": 0.12,
"target": 0.43,
"change": 0.31
},
"mutagenicit... | 2 | train | seen | COc1ccc(CCNCC(O)COc2ccc(Cl)cc2)cc1OC | bbbp+drd2+qed |
mumoinstruct:train:95110bbba515ec1f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCn1c([N+](=O)[O-])cnc1C </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid ... | <SMILES> COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 </SMILES> | {"source_smiles": "COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCn1c([N+](=O)[O-])cnc1C", "properties": {"plogp": {"source": 2.44, "target": 2.3, "change": -0.14}, "qed": {"source": 0.2, "target": 0.52, "change": 0.32}, "drd2": {"source": 0.01, "target": 0.36, "change": 0.35}, "bbbp": {"source": 0.68, "target": 0.89, "change":... | bbbp+drd2+qed | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCn1c([N+](=O)[O-])cnc1C | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 | {
"plogp": {
"source": 2.44,
"target": 2.3,
"change": -0.14
},
"qed": {
"source": 0.2,
"target": 0.52,
"change": 0.32
},
"drd2": {
"source": 0.01,
"target": 0.36,
"change": 0.35
},
"bbbp": {
"source": 0.68,
"target": 0.89,
"change": 0.21
},
"mutagenicity... | 5 | train | seen | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 | bbbp+drd2+qed |
mumoinstruct:train:9048f0cf8b08c9dc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=Cc1cc2ccc(C(=O)NC3CCC4(O)C5Cc6ccc(O)c7c6C4(CCN5CC4CC4)C3O7)cc2cc1C=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contai... | <SMILES> O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccc(Cl)cc1 </SMILES> | {"source_smiles": "O=Cc1cc2ccc(C(=O)NC3CCC4(O)C5Cc6ccc(O)c7c6C4(CCN5CC4CC4)C3O7)cc2cc1C=O", "properties": {"plogp": {"source": -19.51, "target": -19.1, "change": 0.41}, "qed": {"source": 0.4, "target": 0.62, "change": 0.22}, "drd2": {"source": 0.09, "target": 0.95, "change": 0.86}, "bbbp": {"source": 0.54, "target": 0.... | bbbp+drd2+qed | O=Cc1cc2ccc(C(=O)NC3CCC4(O)C5Cc6ccc(O)c7c6C4(CCN5CC4CC4)C3O7)cc2cc1C=O | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccc(Cl)cc1 | {
"plogp": {
"source": -19.51,
"target": -19.1,
"change": 0.41
},
"qed": {
"source": 0.4,
"target": 0.62,
"change": 0.22
},
"drd2": {
"source": 0.09,
"target": 0.95,
"change": 0.86
},
"bbbp": {
"source": 0.54,
"target": 0.81,
"change": 0.27
},
"mutagenic... | 1 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccc(Cl)cc1 | bbbp+drd2+qed |
mumoinstruct:train:4523b05fb0187e16 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)CCCOc1ccc2c(=O)cc(-c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)oc2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid... | <SMILES> CN(C)CCCOc1ccc2c(=O)cc(-c3ccccc3)oc2c1 </SMILES> | {"source_smiles": "CN(C)CCCOc1ccc2c(=O)cc(-c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)oc2c1", "properties": {"plogp": {"source": 3.23, "target": 2.34, "change": -0.89}, "qed": {"source": 0.46, "target": 0.65, "change": 0.19}, "drd2": {"source": 0.09, "target": 0.5, "change": 0.41}, "bbbp": {"source": 0.72, "target": 0.95, "change... | bbbp+drd2+qed | CN(C)CCCOc1ccc2c(=O)cc(-c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)oc2c1 | CN(C)CCCOc1ccc2c(=O)cc(-c3ccccc3)oc2c1 | {
"plogp": {
"source": 3.23,
"target": 2.34,
"change": -0.89
},
"qed": {
"source": 0.46,
"target": 0.65,
"change": 0.19
},
"drd2": {
"source": 0.09,
"target": 0.5,
"change": 0.41
},
"bbbp": {
"source": 0.72,
"target": 0.95,
"change": 0.23
},
"mutagenicit... | 4 | train | seen | CN(C)CCCOc1ccc2c(=O)cc(-c3ccccc3)oc2c1 | bbbp+drd2+qed |
mumoinstruct:train:376499753db01f93 | 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(Cc5ccoc5)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": 2.95, "change": 1.03}, "qed": {"source": 0.31, "target": 0.48, "change": 0.17}, "drd2": {"source": 0.26, "target": 0.83, "change": 0.57}, "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(Cc5ccoc5)CC4)cccc3[nH]2)cc1 | {
"plogp": {
"source": 1.92,
"target": 2.95,
"change": 1.03
},
"qed": {
"source": 0.31,
"target": 0.48,
"change": 0.17
},
"drd2": {
"source": 0.26,
"target": 0.83,
"change": 0.57
},
"bbbp": {
"source": 0.55,
"target": 0.85,
"change": 0.3
},
"mutagenicity... | 0 | train | seen | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccoc5)CC4)cccc3[nH]2)cc1 | bbbp+drd2+qed |
mumoinstruct:train:2aa74f252b969ea8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc2ncn(CC=C3c4ccccc4COc4ccc(C(=O)O)cc43)c2cc1C </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES repr... | <SMILES> CN1CCN(CC=C2c3ccccc3COc3ccc(C(=O)O)cc32)CC1 </SMILES> | {"source_smiles": "Cc1cc2ncn(CC=C3c4ccccc4COc4ccc(C(=O)O)cc43)c2cc1C", "properties": {"plogp": {"source": -0.8, "target": -2.24, "change": -1.44}, "qed": {"source": 0.49, "target": 0.91, "change": 0.42}, "drd2": {"source": 0.0, "target": 0.3, "change": 0.3}, "bbbp": {"source": 0.29, "target": 0.85, "change": 0.56}, "mu... | bbbp+drd2+qed | Cc1cc2ncn(CC=C3c4ccccc4COc4ccc(C(=O)O)cc43)c2cc1C | CN1CCN(CC=C2c3ccccc3COc3ccc(C(=O)O)cc32)CC1 | {
"plogp": {
"source": -0.8,
"target": -2.24,
"change": -1.44
},
"qed": {
"source": 0.49,
"target": 0.91,
"change": 0.42
},
"drd2": {
"source": 0,
"target": 0.3,
"change": 0.3
},
"bbbp": {
"source": 0.29,
"target": 0.85,
"change": 0.56
},
"mutagenicity":... | 1 | train | seen | CN1CCN(CC=C2c3ccccc3COc3ccc(C(=O)O)cc32)CC1 | bbbp+drd2+qed |
mumoinstruct:train:aacd60b5b80a2052 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1CNc1ccc(F)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES representa... | <SMILES> Oc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1CNC1CCNCC1 </SMILES> | {"source_smiles": "Oc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1CNc1ccc(F)cc1", "properties": {"plogp": {"source": 3.77, "target": 2.11, "change": -1.66}, "qed": {"source": 0.38, "target": 0.53, "change": 0.15}, "drd2": {"source": 0.01, "target": 0.52, "change": 0.51}, "bbbp": {"source": 0.23, "target": 0.83, "change": 0.6}, "mutagen... | bbbp+drd2+qed | Oc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1CNc1ccc(F)cc1 | Oc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1CNC1CCNCC1 | {
"plogp": {
"source": 3.77,
"target": 2.11,
"change": -1.66
},
"qed": {
"source": 0.38,
"target": 0.53,
"change": 0.15
},
"drd2": {
"source": 0.01,
"target": 0.52,
"change": 0.51
},
"bbbp": {
"source": 0.23,
"target": 0.83,
"change": 0.6
},
"mutagenicit... | 2 | train | seen | Oc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1CNC1CCNCC1 | bbbp+drd2+qed |
mumoinstruct:train:031b8d14ec2a9741 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)CCCc1ccc(Nc2ncc(Cl)c(NCC3CCCO3)n2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES representa... | <SMILES> CN1CCN(c2ccc(Nc3ncc(Cl)c(NCC4CCCO4)n3)cc2)CC1 </SMILES> | {"source_smiles": "O=C(O)CCCc1ccc(Nc2ncc(Cl)c(NCC3CCCO3)n2)cc1", "properties": {"plogp": {"source": 1.51, "target": 0.99, "change": -0.52}, "qed": {"source": 0.6, "target": 0.77, "change": 0.17}, "drd2": {"source": 0.01, "target": 0.28, "change": 0.27}, "bbbp": {"source": 0.65, "target": 0.86, "change": 0.21}, "mutagen... | bbbp+drd2+qed | O=C(O)CCCc1ccc(Nc2ncc(Cl)c(NCC3CCCO3)n2)cc1 | CN1CCN(c2ccc(Nc3ncc(Cl)c(NCC4CCCO4)n3)cc2)CC1 | {
"plogp": {
"source": 1.51,
"target": 0.99,
"change": -0.52
},
"qed": {
"source": 0.6,
"target": 0.77,
"change": 0.17
},
"drd2": {
"source": 0.01,
"target": 0.28,
"change": 0.27
},
"bbbp": {
"source": 0.65,
"target": 0.86,
"change": 0.21
},
"mutagenicit... | 2 | train | seen | CN1CCN(c2ccc(Nc3ncc(Cl)c(NCC4CCCO4)n3)cc2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:c2f525c075df25da | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNS(=O)(=O)c1ccc(Cc2noc(-c3ccc4[nH]cc(CCN)c4c3)n2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES ... | <SMILES> CCc1noc(-c2ccc3[nH]cc(CCN)c3c2)n1 </SMILES> | {"source_smiles": "CNS(=O)(=O)c1ccc(Cc2noc(-c3ccc4[nH]cc(CCN)c4c3)n2)cc1", "properties": {"plogp": {"source": 0.7, "target": 0.87, "change": 0.17}, "qed": {"source": 0.43, "target": 0.75, "change": 0.32}, "drd2": {"source": 0.02, "target": 0.45, "change": 0.43}, "bbbp": {"source": 0.57, "target": 0.94, "change": 0.37},... | bbbp+drd2+qed | CNS(=O)(=O)c1ccc(Cc2noc(-c3ccc4[nH]cc(CCN)c4c3)n2)cc1 | CCc1noc(-c2ccc3[nH]cc(CCN)c3c2)n1 | {
"plogp": {
"source": 0.7,
"target": 0.87,
"change": 0.17
},
"qed": {
"source": 0.43,
"target": 0.75,
"change": 0.32
},
"drd2": {
"source": 0.02,
"target": 0.45,
"change": 0.43
},
"bbbp": {
"source": 0.57,
"target": 0.94,
"change": 0.37
},
"mutagenicity... | 5 | train | seen | CCc1noc(-c2ccc3[nH]cc(CCN)c3c2)n1 | bbbp+drd2+qed |
mumoinstruct:train:9fe0b422454635d1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(CCCN(Cc2ccccc2)C(=O)C(Cc2ccc(Cl)cc2)NC(=O)Cc2ccccc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a vali... | <SMILES> CN1CCN(CCCN(Cc2ccccc2)C(=O)C(N)Cc2ccc(Cl)cc2)CC1 </SMILES> | {"source_smiles": "CN1CCN(CCCN(Cc2ccccc2)C(=O)C(Cc2ccc(Cl)cc2)NC(=O)Cc2ccccc2)CC1", "properties": {"plogp": {"source": 1.84, "target": 1.05, "change": -0.79}, "qed": {"source": 0.37, "target": 0.67, "change": 0.3}, "drd2": {"source": 0.2, "target": 0.58, "change": 0.38}, "bbbp": {"source": 0.59, "target": 0.91, "change... | bbbp+drd2+qed | CN1CCN(CCCN(Cc2ccccc2)C(=O)C(Cc2ccc(Cl)cc2)NC(=O)Cc2ccccc2)CC1 | CN1CCN(CCCN(Cc2ccccc2)C(=O)C(N)Cc2ccc(Cl)cc2)CC1 | {
"plogp": {
"source": 1.84,
"target": 1.05,
"change": -0.79
},
"qed": {
"source": 0.37,
"target": 0.67,
"change": 0.3
},
"drd2": {
"source": 0.2,
"target": 0.58,
"change": 0.38
},
"bbbp": {
"source": 0.59,
"target": 0.91,
"change": 0.32
},
"mutagenicity... | 5 | train | seen | CN1CCN(CCCN(Cc2ccccc2)C(=O)C(N)Cc2ccc(Cl)cc2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:9771b0017d170611 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(C(=O)N(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)C(=O)c2ccc(OC)cc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only c... | <SMILES> Fc1ccc(Cn2c(NC3CCN(Cc4ccccc4)CC3)nc3ccccc32)cc1 </SMILES> | {"source_smiles": "COc1ccc(C(=O)N(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)C(=O)c2ccc(OC)cc2)cc1", "properties": {"plogp": {"source": 3.12, "target": 3.34, "change": 0.22}, "qed": {"source": 0.18, "target": 0.46, "change": 0.28}, "drd2": {"source": 0.06, "target": 0.73, "change": 0.67}, "bbbp": {"source": 0.76, "target":... | bbbp+drd2+qed | COc1ccc(C(=O)N(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)C(=O)c2ccc(OC)cc2)cc1 | Fc1ccc(Cn2c(NC3CCN(Cc4ccccc4)CC3)nc3ccccc32)cc1 | {
"plogp": {
"source": 3.12,
"target": 3.34,
"change": 0.22
},
"qed": {
"source": 0.18,
"target": 0.46,
"change": 0.28
},
"drd2": {
"source": 0.06,
"target": 0.73,
"change": 0.67
},
"bbbp": {
"source": 0.76,
"target": 0.97,
"change": 0.21
},
"mutagenicit... | 4 | train | seen | Fc1ccc(Cn2c(NC3CCN(Cc4ccccc4)CC3)nc3ccccc32)cc1 | bbbp+drd2+qed |
mumoinstruct:train:b03909c68ad625a5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(c1ccccc1)c1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a v... | <SMILES> Oc1ccccc1OCCCN1CCC(C(O)(c2ccc(F)cc2)c2ccc(F)cc2)CC1 </SMILES> | {"source_smiles": "O=C(c1ccccc1)c1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1", "properties": {"plogp": {"source": 3.84, "target": 2.84, "change": -1.0}, "qed": {"source": 0.18, "target": 0.47, "change": 0.29}, "drd2": {"source": 0.09, "target": 0.93, "change": 0.84}, "bbbp": {"source": 0.57, "target": 0.79, "ch... | bbbp+drd2+qed | O=C(c1ccccc1)c1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 | Oc1ccccc1OCCCN1CCC(C(O)(c2ccc(F)cc2)c2ccc(F)cc2)CC1 | {
"plogp": {
"source": 3.84,
"target": 2.84,
"change": -1
},
"qed": {
"source": 0.18,
"target": 0.47,
"change": 0.29
},
"drd2": {
"source": 0.09,
"target": 0.93,
"change": 0.84
},
"bbbp": {
"source": 0.57,
"target": 0.79,
"change": 0.22
},
"mutagenicity"... | 2 | train | seen | Oc1ccccc1OCCCN1CCC(C(O)(c2ccc(F)cc2)c2ccc(F)cc2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:22f1704f46b18138 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)OC(=O)N1CCc2ccc(C#Cc3ccc4c(Cl)c(CN)sc4c3)cc2C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES... | <SMILES> CCN1CCc2ccc(C#Cc3ccc4c(Cl)c(CN)sc4c3)cc2C1 </SMILES> | {"source_smiles": "CC(C)(C)OC(=O)N1CCc2ccc(C#Cc3ccc4c(Cl)c(CN)sc4c3)cc2C1", "properties": {"plogp": {"source": 2.73, "target": 2.16, "change": -0.57}, "qed": {"source": 0.48, "target": 0.65, "change": 0.17}, "drd2": {"source": 0.05, "target": 0.72, "change": 0.67}, "bbbp": {"source": 0.66, "target": 0.93, "change": 0.2... | bbbp+drd2+qed | CC(C)(C)OC(=O)N1CCc2ccc(C#Cc3ccc4c(Cl)c(CN)sc4c3)cc2C1 | CCN1CCc2ccc(C#Cc3ccc4c(Cl)c(CN)sc4c3)cc2C1 | {
"plogp": {
"source": 2.73,
"target": 2.16,
"change": -0.57
},
"qed": {
"source": 0.48,
"target": 0.65,
"change": 0.17
},
"drd2": {
"source": 0.05,
"target": 0.72,
"change": 0.67
},
"bbbp": {
"source": 0.66,
"target": 0.93,
"change": 0.27
},
"mutagenici... | 0 | train | seen | CCN1CCc2ccc(C#Cc3ccc4c(Cl)c(CN)sc4c3)cc2C1 | bbbp+drd2+qed |
mumoinstruct:train:ba09324fdacba5ef | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2ncnc(Nc3ccc(-c4nc5ccccc5s4)cc3C)c2cc1OCCCN1CCN(C)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid S... | <SMILES> COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCCN1CCN(C)CC1 </SMILES> | {"source_smiles": "COc1cc2ncnc(Nc3ccc(-c4nc5ccccc5s4)cc3C)c2cc1OCCCN1CCN(C)CC1", "properties": {"plogp": {"source": 3.17, "target": 2.2, "change": -0.97}, "qed": {"source": 0.22, "target": 0.51, "change": 0.29}, "drd2": {"source": 0.18, "target": 0.62, "change": 0.44}, "bbbp": {"source": 0.66, "target": 0.94, "change":... | bbbp+drd2+qed | COc1cc2ncnc(Nc3ccc(-c4nc5ccccc5s4)cc3C)c2cc1OCCCN1CCN(C)CC1 | COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCCN1CCN(C)CC1 | {
"plogp": {
"source": 3.17,
"target": 2.2,
"change": -0.97
},
"qed": {
"source": 0.22,
"target": 0.51,
"change": 0.29
},
"drd2": {
"source": 0.18,
"target": 0.62,
"change": 0.44
},
"bbbp": {
"source": 0.66,
"target": 0.94,
"change": 0.28
},
"mutagenicit... | 5 | train | seen | COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCCN1CCN(C)CC1 | bbbp+drd2+qed |
mumoinstruct:train:5b25bc692ce3c78b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1OCC(OCCN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3)CC2)=C1c1ccccc1Cl </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only ... | <SMILES> O=C1OCC(OCCN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)=C1c1ccc(Cl)cc1 </SMILES> | {"source_smiles": "O=C1OCC(OCCN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3)CC2)=C1c1ccccc1Cl", "properties": {"plogp": {"source": 1.8, "target": 1.31, "change": -0.49}, "qed": {"source": 0.28, "target": 0.41, "change": 0.13}, "drd2": {"source": 0.07, "target": 0.3, "change": 0.23}, "bbbp": {"source": 0.19, "target":... | bbbp+drd2+qed | O=C1OCC(OCCN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3)CC2)=C1c1ccccc1Cl | O=C1OCC(OCCN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)=C1c1ccc(Cl)cc1 | {
"plogp": {
"source": 1.8,
"target": 1.31,
"change": -0.49
},
"qed": {
"source": 0.28,
"target": 0.41,
"change": 0.13
},
"drd2": {
"source": 0.07,
"target": 0.3,
"change": 0.23
},
"bbbp": {
"source": 0.19,
"target": 0.4,
"change": 0.21
},
"mutagenicity"... | 4 | train | seen | O=C1OCC(OCCN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)=C1c1ccc(Cl)cc1 | bbbp+drd2+qed |
mumoinstruct:train:126058d28ae6ccee | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOc1cc(CN2CCC(Nc3nc4cc(NS(=O)(=O)c5cn(C)cn5)ccc4o3)CC2)ccc1OC </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a vali... | <SMILES> CCOc1cc(CN2CCC(Nc3nc4cc(Cl)ccc4o3)CC2)ccc1OC </SMILES> | {"source_smiles": "CCOc1cc(CN2CCC(Nc3nc4cc(NS(=O)(=O)c5cn(C)cn5)ccc4o3)CC2)ccc1OC", "properties": {"plogp": {"source": 1.47, "target": 2.85, "change": 1.38}, "qed": {"source": 0.31, "target": 0.59, "change": 0.28}, "drd2": {"source": 0.03, "target": 0.67, "change": 0.64}, "bbbp": {"source": 0.74, "target": 0.98, "chang... | bbbp+drd2+qed | CCOc1cc(CN2CCC(Nc3nc4cc(NS(=O)(=O)c5cn(C)cn5)ccc4o3)CC2)ccc1OC | CCOc1cc(CN2CCC(Nc3nc4cc(Cl)ccc4o3)CC2)ccc1OC | {
"plogp": {
"source": 1.47,
"target": 2.85,
"change": 1.38
},
"qed": {
"source": 0.31,
"target": 0.59,
"change": 0.28
},
"drd2": {
"source": 0.03,
"target": 0.67,
"change": 0.64
},
"bbbp": {
"source": 0.74,
"target": 0.98,
"change": 0.24
},
"mutagenicit... | 2 | train | seen | CCOc1cc(CN2CCC(Nc3nc4cc(Cl)ccc4o3)CC2)ccc1OC | bbbp+drd2+qed |
mumoinstruct:train:9471fad0a3a8c492 | 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(NC4CCN(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": 2.72, "change": 0.22}, "qed": {"source": 0.27, "target": 0.48, "change": 0.21}, "drd2": {"source": 0.05, "target": 0.35, "change": 0.3}, "bbbp": {"source": 0.39, "target": 0.9, "chang... | bbbp+drd2+qed | COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(Nc4ccc(N5CCNCC5)cn4)c3c2)cc(Cl)c1O | COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(NC4CCN(C)CC4)c3c2)cc(Cl)c1O | {
"plogp": {
"source": 2.5,
"target": 2.72,
"change": 0.22
},
"qed": {
"source": 0.27,
"target": 0.48,
"change": 0.21
},
"drd2": {
"source": 0.05,
"target": 0.35,
"change": 0.3
},
"bbbp": {
"source": 0.39,
"target": 0.9,
"change": 0.51
},
"mutagenicity":... | 4 | train | seen | COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(NC4CCN(C)CC4)c3c2)cc(Cl)c1O | bbbp+drd2+qed |
mumoinstruct:train:c54bd00af571afdc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C(=O)NOC(C)(C)C </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only c... | <SMILES> COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C </SMILES> | {"source_smiles": "COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C(=O)NOC(C)(C)C", "properties": {"plogp": {"source": 0.86, "target": 1.44, "change": 0.58}, "qed": {"source": 0.26, "target": 0.41, "change": 0.15}, "drd2": {"source": 0.07, "target": 0.34, "change": 0.27}, "bbbp": {"source": 0.48, "target":... | bbbp+drd2+qed | COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C(=O)NOC(C)(C)C | COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C | {
"plogp": {
"source": 0.86,
"target": 1.44,
"change": 0.58
},
"qed": {
"source": 0.26,
"target": 0.41,
"change": 0.15
},
"drd2": {
"source": 0.07,
"target": 0.34,
"change": 0.27
},
"bbbp": {
"source": 0.48,
"target": 0.78,
"change": 0.3
},
"mutagenicity... | 0 | train | seen | COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C | bbbp+drd2+qed |
mumoinstruct:train:5b5b461b4f69a7e8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(c1cccc(Oc2ccccc2)c1)N1CCN(Cc2cccc(Oc3ccccc3)c2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES... | <SMILES> CN1CCN(Cc2cccc(Oc3ccccc3)c2)CC1 </SMILES> | {"source_smiles": "O=C(c1cccc(Oc2ccccc2)c1)N1CCN(Cc2cccc(Oc3ccccc3)c2)CC1", "properties": {"plogp": {"source": 4.09, "target": 2.39, "change": -1.7}, "qed": {"source": 0.33, "target": 0.86, "change": 0.53}, "drd2": {"source": 0.06, "target": 0.34, "change": 0.28}, "bbbp": {"source": 0.7, "target": 0.99, "change": 0.29}... | bbbp+drd2+qed | O=C(c1cccc(Oc2ccccc2)c1)N1CCN(Cc2cccc(Oc3ccccc3)c2)CC1 | CN1CCN(Cc2cccc(Oc3ccccc3)c2)CC1 | {
"plogp": {
"source": 4.09,
"target": 2.39,
"change": -1.7
},
"qed": {
"source": 0.33,
"target": 0.86,
"change": 0.53
},
"drd2": {
"source": 0.06,
"target": 0.34,
"change": 0.28
},
"bbbp": {
"source": 0.7,
"target": 0.99,
"change": 0.29
},
"mutagenicity... | 2 | train | seen | CN1CCN(Cc2cccc(Oc3ccccc3)c2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:0b49eed0fbafe103 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(CNC(=O)CCCNS(=O)(=O)c2ccc(-c3ccccc3)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only co... | <SMILES> COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(CNC(=O)CCc2cccs2)CC1 </SMILES> | {"source_smiles": "COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(CNC(=O)CCCNS(=O)(=O)c2ccc(-c3ccccc3)cc2)CC1", "properties": {"plogp": {"source": 1.99, "target": 1.65, "change": -0.34}, "qed": {"source": 0.13, "target": 0.4, "change": 0.27}, "drd2": {"source": 0.2, "target": 0.58, "change": 0.38}, "bbbp": {"source": 0.69, "target": 0... | bbbp+drd2+qed | COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(CNC(=O)CCCNS(=O)(=O)c2ccc(-c3ccccc3)cc2)CC1 | COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(CNC(=O)CCc2cccs2)CC1 | {
"plogp": {
"source": 1.99,
"target": 1.65,
"change": -0.34
},
"qed": {
"source": 0.13,
"target": 0.4,
"change": 0.27
},
"drd2": {
"source": 0.2,
"target": 0.58,
"change": 0.38
},
"bbbp": {
"source": 0.69,
"target": 0.92,
"change": 0.23
},
"mutagenicity... | 0 | train | seen | COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(CNC(=O)CCc2cccs2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:208bd8bd90ae20d1 | 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> CCCN(CCC)CCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12 </SMILES> | {"source_smiles": "COc1ccc2nc3cc(Cl)ccc3c(NCCNc3c4ccc(Cl)cc4nc4ccc(OC)cc34)c2c1", "properties": {"plogp": {"source": 4.6, "target": 3.51, "change": -1.09}, "qed": {"source": 0.16, "target": 0.34, "change": 0.18}, "drd2": {"source": 0.02, "target": 0.77, "change": 0.75}, "bbbp": {"source": 0.28, "target": 0.97, "change"... | bbbp+drd2+qed | COc1ccc2nc3cc(Cl)ccc3c(NCCNc3c4ccc(Cl)cc4nc4ccc(OC)cc34)c2c1 | CCCN(CCC)CCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12 | {
"plogp": {
"source": 4.6,
"target": 3.51,
"change": -1.09
},
"qed": {
"source": 0.16,
"target": 0.34,
"change": 0.18
},
"drd2": {
"source": 0.02,
"target": 0.77,
"change": 0.75
},
"bbbp": {
"source": 0.28,
"target": 0.97,
"change": 0.69
},
"mutagenicit... | 1 | train | seen | CCCN(CCC)CCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12 | bbbp+drd2+qed |
mumoinstruct:train:bfdc9bda68fa5335 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)c1nccn1CC(O)COc1ccc(F)cc1C(=O)CCc1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES represen... | <SMILES> CN1CCN(CC(O)COc2ccc(F)cc2C(=O)CCc2ccccc2)CC1 </SMILES> | {"source_smiles": "CC(C)c1nccn1CC(O)COc1ccc(F)cc1C(=O)CCc1ccccc1", "properties": {"plogp": {"source": 1.84, "target": 0.87, "change": -0.97}, "qed": {"source": 0.5, "target": 0.66, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.35, "change": 0.35}, "bbbp": {"source": 0.61, "target": 0.88, "change": 0.27}, "mutage... | bbbp+drd2+qed | CC(C)c1nccn1CC(O)COc1ccc(F)cc1C(=O)CCc1ccccc1 | CN1CCN(CC(O)COc2ccc(F)cc2C(=O)CCc2ccccc2)CC1 | {
"plogp": {
"source": 1.84,
"target": 0.87,
"change": -0.97
},
"qed": {
"source": 0.5,
"target": 0.66,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0.35,
"change": 0.35
},
"bbbp": {
"source": 0.61,
"target": 0.88,
"change": 0.27
},
"mutagenicity":... | 1 | train | seen | CN1CCN(CC(O)COc2ccc(F)cc2C(=O)CCc2ccccc2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:d7e696f81dbbb728 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ncnc(N2CCn3c(C)cnc3C2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES representati... | <SMILES> Cc1ncnc(N2CCN(C3CC3)CC2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "Cc1ncnc(N2CCn3c(C)cnc3C2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.46, "target": -0.14, "change": 0.32}, "qed": {"source": 0.68, "target": 0.84, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.35, "change": 0.35}, "bbbp": {"source": 0.69, "target": 0.9, "change": 0.21}, "mutagenic... | bbbp+drd2+qed | Cc1ncnc(N2CCn3c(C)cnc3C2)c1C#Cc1ccc(N)nc1 | Cc1ncnc(N2CCN(C3CC3)CC2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.46,
"target": -0.14,
"change": 0.32
},
"qed": {
"source": 0.68,
"target": 0.84,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0.35,
"change": 0.35
},
"bbbp": {
"source": 0.69,
"target": 0.9,
"change": 0.21
},
"mutagenicity"... | 1 | train | seen | Cc1ncnc(N2CCN(C3CC3)CC2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+qed |
mumoinstruct:train:d1b700f987a48ab6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(=O)c1ccc(N2CCN(c3cccc(C(=O)NC4C5CC6CC4CC(O)(C6)C5)n3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a val... | <SMILES> O=C(NC1C2CC3CC1CC(O)(C3)C2)c1cccc(N2CCN(Cc3cccnc3)CC2)n1 </SMILES> | {"source_smiles": "NC(=O)c1ccc(N2CCN(c3cccc(C(=O)NC4C5CC6CC4CC(O)(C6)C5)n3)CC2)cc1", "properties": {"plogp": {"source": -8.64, "target": -8.45, "change": 0.19}, "qed": {"source": 0.61, "target": 0.73, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.34, "change": 0.33}, "bbbp": {"source": 0.52, "target": 0.8, "cha... | bbbp+drd2+qed | NC(=O)c1ccc(N2CCN(c3cccc(C(=O)NC4C5CC6CC4CC(O)(C6)C5)n3)CC2)cc1 | O=C(NC1C2CC3CC1CC(O)(C3)C2)c1cccc(N2CCN(Cc3cccnc3)CC2)n1 | {
"plogp": {
"source": -8.64,
"target": -8.45,
"change": 0.19
},
"qed": {
"source": 0.61,
"target": 0.73,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0.34,
"change": 0.33
},
"bbbp": {
"source": 0.52,
"target": 0.8,
"change": 0.28
},
"mutagenici... | 1 | train | seen | O=C(NC1C2CC3CC1CC(O)(C3)C2)c1cccc(N2CCN(Cc3cccnc3)CC2)n1 | bbbp+drd2+qed |
mumoinstruct:train:91752d50b4532ab9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2c(Nc3cnc(NC(=O)c4ccccc4)nc3)ncnc2cc1OCCCN1CCOCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILE... | <SMILES> COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 </SMILES> | {"source_smiles": "COc1cc2c(Nc3cnc(NC(=O)c4ccccc4)nc3)ncnc2cc1OCCCN1CCOCC1", "properties": {"plogp": {"source": 1.52, "target": 2.3, "change": 0.78}, "qed": {"source": 0.3, "target": 0.52, "change": 0.22}, "drd2": {"source": 0.02, "target": 0.36, "change": 0.34}, "bbbp": {"source": 0.55, "target": 0.89, "change": 0.34}... | bbbp+drd2+qed | COc1cc2c(Nc3cnc(NC(=O)c4ccccc4)nc3)ncnc2cc1OCCCN1CCOCC1 | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 | {
"plogp": {
"source": 1.52,
"target": 2.3,
"change": 0.78
},
"qed": {
"source": 0.3,
"target": 0.52,
"change": 0.22
},
"drd2": {
"source": 0.02,
"target": 0.36,
"change": 0.34
},
"bbbp": {
"source": 0.55,
"target": 0.89,
"change": 0.34
},
"mutagenicity"... | 5 | train | seen | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 | bbbp+drd2+qed |
mumoinstruct:train:3983e512cd39a3fe | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(C#N)c(Oc2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)ncc2C(F)(F)F)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a ... | <SMILES> CNc1nc(Nc2ccc(C(=O)NC3CCN(C)CC3)cc2OC)ncc1C(F)(F)F </SMILES> | {"source_smiles": "COc1ccc(C#N)c(Oc2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)ncc2C(F)(F)F)c1", "properties": {"plogp": {"source": 2.08, "target": 1.29, "change": -0.79}, "qed": {"source": 0.41, "target": 0.64, "change": 0.23}, "drd2": {"source": 0.13, "target": 0.58, "change": 0.45}, "bbbp": {"source": 0.6, "target": 0.87, "c... | bbbp+drd2+qed | COc1ccc(C#N)c(Oc2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)ncc2C(F)(F)F)c1 | CNc1nc(Nc2ccc(C(=O)NC3CCN(C)CC3)cc2OC)ncc1C(F)(F)F | {
"plogp": {
"source": 2.08,
"target": 1.29,
"change": -0.79
},
"qed": {
"source": 0.41,
"target": 0.64,
"change": 0.23
},
"drd2": {
"source": 0.13,
"target": 0.58,
"change": 0.45
},
"bbbp": {
"source": 0.6,
"target": 0.87,
"change": 0.27
},
"mutagenicit... | 1 | train | seen | CNc1nc(Nc2ccc(C(=O)NC3CCN(C)CC3)cc2OC)ncc1C(F)(F)F | bbbp+drd2+qed |
mumoinstruct:train:a088b875cb3ce28e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCSc1nc2ccccc2s1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES r... | <SMILES> COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCNCCN </SMILES> | {"source_smiles": "COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCSc1nc2ccccc2s1", "properties": {"plogp": {"source": 4.23, "target": 1.7, "change": -2.53}, "qed": {"source": 0.16, "target": 0.43, "change": 0.27}, "drd2": {"source": 0.01, "target": 0.38, "change": 0.37}, "bbbp": {"source": 0.58, "target": 0.85, "change": 0.27},... | bbbp+drd2+qed | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCSc1nc2ccccc2s1 | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCNCCN | {
"plogp": {
"source": 4.23,
"target": 1.7,
"change": -2.53
},
"qed": {
"source": 0.16,
"target": 0.43,
"change": 0.27
},
"drd2": {
"source": 0.01,
"target": 0.38,
"change": 0.37
},
"bbbp": {
"source": 0.58,
"target": 0.85,
"change": 0.27
},
"mutagenicit... | 4 | train | seen | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCNCCN | bbbp+drd2+qed |
mumoinstruct:train:637bd1e4c58d8da2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)C1OC(Oc2cnc(N3CCN(C4CNC(C(=O)N5CCC(F)(F)C5)C4)CC3)nc2)C(O)C(O)C1O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only conta... | <SMILES> O=C(C1CC(N2CCN(c3ncccn3)CC2)CN1)N1CCC(F)(F)C1 </SMILES> | {"source_smiles": "O=C(O)C1OC(Oc2cnc(N3CCN(C4CNC(C(=O)N5CCC(F)(F)C5)C4)CC3)nc2)C(O)C(O)C1O", "properties": {"plogp": {"source": -5.23, "target": -2.02, "change": 3.21}, "qed": {"source": 0.25, "target": 0.82, "change": 0.57}, "drd2": {"source": 0.06, "target": 0.69, "change": 0.63}, "bbbp": {"source": 0.28, "target": 0... | bbbp+drd2+qed | O=C(O)C1OC(Oc2cnc(N3CCN(C4CNC(C(=O)N5CCC(F)(F)C5)C4)CC3)nc2)C(O)C(O)C1O | O=C(C1CC(N2CCN(c3ncccn3)CC2)CN1)N1CCC(F)(F)C1 | {
"plogp": {
"source": -5.23,
"target": -2.02,
"change": 3.21
},
"qed": {
"source": 0.25,
"target": 0.82,
"change": 0.57
},
"drd2": {
"source": 0.06,
"target": 0.69,
"change": 0.63
},
"bbbp": {
"source": 0.28,
"target": 0.93,
"change": 0.65
},
"mutagenic... | 5 | train | seen | O=C(C1CC(N2CCN(c3ncccn3)CC2)CN1)N1CCC(F)(F)C1 | bbbp+drd2+qed |
mumoinstruct:train:4917ebbfbb5565e0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC(Cc1ccc(-c2ccccc2CNCCc2ccccc2)cc1)C(=O)O)c1ccccc1Cl </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMI... | <SMILES> CN1CCN(Cc2ccccc2-c2ccc(CC(NC(=O)c3ccccc3Cl)C(=O)O)cc2)CC1 </SMILES> | {"source_smiles": "O=C(NC(Cc1ccc(-c2ccccc2CNCCc2ccccc2)cc1)C(=O)O)c1ccccc1Cl", "properties": {"plogp": {"source": 3.11, "target": 1.97, "change": -1.14}, "qed": {"source": 0.22, "target": 0.49, "change": 0.27}, "drd2": {"source": 0.02, "target": 0.56, "change": 0.54}, "bbbp": {"source": 0.2, "target": 0.49, "change": 0... | bbbp+drd2+qed | O=C(NC(Cc1ccc(-c2ccccc2CNCCc2ccccc2)cc1)C(=O)O)c1ccccc1Cl | CN1CCN(Cc2ccccc2-c2ccc(CC(NC(=O)c3ccccc3Cl)C(=O)O)cc2)CC1 | {
"plogp": {
"source": 3.11,
"target": 1.97,
"change": -1.14
},
"qed": {
"source": 0.22,
"target": 0.49,
"change": 0.27
},
"drd2": {
"source": 0.02,
"target": 0.56,
"change": 0.54
},
"bbbp": {
"source": 0.2,
"target": 0.49,
"change": 0.29
},
"mutagenicit... | 0 | train | seen | CN1CCN(Cc2ccccc2-c2ccc(CC(NC(=O)c3ccccc3Cl)C(=O)O)cc2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:2784d21de429d27d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCCOc1ccc(-c2cc(OCc3ccccn3)c3ccccc3n2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES representati... | <SMILES> CCCOc1ccc(-c2cc(OCCN3CCNCC3)c3ccccc3n2)cc1 </SMILES> | {"source_smiles": "CCCOc1ccc(-c2cc(OCc3ccccn3)c3ccccc3n2)cc1", "properties": {"plogp": {"source": 3.68, "target": 2.3, "change": -1.38}, "qed": {"source": 0.42, "target": 0.63, "change": 0.21}, "drd2": {"source": 0.0, "target": 0.91, "change": 0.91}, "bbbp": {"source": 0.55, "target": 0.87, "change": 0.32}, "mutagenici... | bbbp+drd2+qed | CCCOc1ccc(-c2cc(OCc3ccccn3)c3ccccc3n2)cc1 | CCCOc1ccc(-c2cc(OCCN3CCNCC3)c3ccccc3n2)cc1 | {
"plogp": {
"source": 3.68,
"target": 2.3,
"change": -1.38
},
"qed": {
"source": 0.42,
"target": 0.63,
"change": 0.21
},
"drd2": {
"source": 0,
"target": 0.91,
"change": 0.91
},
"bbbp": {
"source": 0.55,
"target": 0.87,
"change": 0.32
},
"mutagenicity":... | 1 | train | seen | CCCOc1ccc(-c2cc(OCCN3CCNCC3)c3ccccc3n2)cc1 | bbbp+drd2+qed |
mumoinstruct:train:5ff43f7fd37cb550 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)Oc1ccccc1N1CCN(CC(O)CNC(=O)c2ccc3c(c2)C(=O)N(c2ccc([N+](=O)[O-])cc2)C3=O)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should ... | <SMILES> CC(C)Oc1ccccc1N1CCN(CC(O)CNC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Cl)c(Cl)c2)C3=O)CC1 </SMILES> | {"source_smiles": "CC(C)Oc1ccccc1N1CCN(CC(O)CNC(=O)c2ccc3c(c2)C(=O)N(c2ccc([N+](=O)[O-])cc2)C3=O)CC1", "properties": {"plogp": {"source": 0.6, "target": 1.61, "change": 1.01}, "qed": {"source": 0.21, "target": 0.34, "change": 0.13}, "drd2": {"source": 0.11, "target": 0.49, "change": 0.38}, "bbbp": {"source": 0.2, "targ... | bbbp+drd2+qed | CC(C)Oc1ccccc1N1CCN(CC(O)CNC(=O)c2ccc3c(c2)C(=O)N(c2ccc([N+](=O)[O-])cc2)C3=O)CC1 | CC(C)Oc1ccccc1N1CCN(CC(O)CNC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Cl)c(Cl)c2)C3=O)CC1 | {
"plogp": {
"source": 0.6,
"target": 1.61,
"change": 1.01
},
"qed": {
"source": 0.21,
"target": 0.34,
"change": 0.13
},
"drd2": {
"source": 0.11,
"target": 0.49,
"change": 0.38
},
"bbbp": {
"source": 0.2,
"target": 0.42,
"change": 0.22
},
"mutagenicity"... | 4 | train | seen | CC(C)Oc1ccccc1N1CCN(CC(O)CNC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Cl)c(Cl)c2)C3=O)CC1 | bbbp+drd2+qed |
mumoinstruct:train:1fd1f6d864ad0c6d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2ccoc2)c2ccc(C(=O)N(C)C)cc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a va... | <SMILES> CCNC(=O)c1ccc(C(Br)=C2CC3CCC(C2)N3Cc2ccoc2)cc1 </SMILES> | {"source_smiles": "CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2ccoc2)c2ccc(C(=O)N(C)C)cc2)cc1", "properties": {"plogp": {"source": 0.89, "target": 0.54, "change": -0.35}, "qed": {"source": 0.48, "target": 0.73, "change": 0.25}, "drd2": {"source": 0.03, "target": 0.28, "change": 0.25}, "bbbp": {"source": 0.69, "target": 0.94, "ch... | bbbp+drd2+qed | CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2ccoc2)c2ccc(C(=O)N(C)C)cc2)cc1 | CCNC(=O)c1ccc(C(Br)=C2CC3CCC(C2)N3Cc2ccoc2)cc1 | {
"plogp": {
"source": 0.89,
"target": 0.54,
"change": -0.35
},
"qed": {
"source": 0.48,
"target": 0.73,
"change": 0.25
},
"drd2": {
"source": 0.03,
"target": 0.28,
"change": 0.25
},
"bbbp": {
"source": 0.69,
"target": 0.94,
"change": 0.25
},
"mutagenici... | 0 | train | seen | CCNC(=O)c1ccc(C(Br)=C2CC3CCC(C2)N3Cc2ccoc2)cc1 | bbbp+drd2+qed |
mumoinstruct:train:c3d0696d27a78f71 | 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)nc2c1NC1CCC(NC(=O)C(N)C(C)C)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a... | <SMILES> CC(=O)c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)nc2c1NC1CCC(CN2CCN(C)CC2)CC1 </SMILES> | {"source_smiles": "CC(=O)c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)nc2c1NC1CCC(NC(=O)C(N)C(C)C)CC1", "properties": {"plogp": {"source": 1.45, "target": 2.29, "change": 0.84}, "qed": {"source": 0.32, "target": 0.43, "change": 0.11}, "drd2": {"source": 0.02, "target": 0.32, "change": 0.3}, "bbbp": {"source": 0.44, "target": 0.81, "c... | bbbp+drd2+qed | CC(=O)c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)nc2c1NC1CCC(NC(=O)C(N)C(C)C)CC1 | CC(=O)c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)nc2c1NC1CCC(CN2CCN(C)CC2)CC1 | {
"plogp": {
"source": 1.45,
"target": 2.29,
"change": 0.84
},
"qed": {
"source": 0.32,
"target": 0.43,
"change": 0.11
},
"drd2": {
"source": 0.02,
"target": 0.32,
"change": 0.3
},
"bbbp": {
"source": 0.44,
"target": 0.81,
"change": 0.37
},
"mutagenicity... | 0 | train | seen | CC(=O)c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)nc2c1NC1CCC(CN2CCN(C)CC2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:c203eff56c0c2fb3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1c(Nc2c(C#N)cncc2C=Cc2ccc(CN3CCN(CCO)CC3)cn2)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(O)CC2)ccc2[nH]ccc12 </SMILES> | {"source_smiles": "Cc1c(Nc2c(C#N)cncc2C=Cc2ccc(CN3CCN(CCO)CC3)cn2)ccc2[nH]ccc12", "properties": {"plogp": {"source": 1.45, "target": 1.63, "change": 0.18}, "qed": {"source": 0.34, "target": 0.57, "change": 0.23}, "drd2": {"source": 0.05, "target": 0.31, "change": 0.26}, "bbbp": {"source": 0.37, "target": 0.69, "change"... | bbbp+drd2+qed | Cc1c(Nc2c(C#N)cncc2C=Cc2ccc(CN3CCN(CCO)CC3)cn2)ccc2[nH]ccc12 | Cc1c(Nc2c(C#N)cncc2C=CCCN2CCC(O)CC2)ccc2[nH]ccc12 | {
"plogp": {
"source": 1.45,
"target": 1.63,
"change": 0.18
},
"qed": {
"source": 0.34,
"target": 0.57,
"change": 0.23
},
"drd2": {
"source": 0.05,
"target": 0.31,
"change": 0.26
},
"bbbp": {
"source": 0.37,
"target": 0.69,
"change": 0.32
},
"mutagenicit... | 1 | train | seen | Cc1c(Nc2c(C#N)cncc2C=CCCN2CCC(O)CC2)ccc2[nH]ccc12 | bbbp+drd2+qed |
mumoinstruct:train:ff9b8a59f0d56a6e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(COc1ccc(OCCNCC(O)COc2ccccc2)cc1)NCc1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES represe... | <SMILES> OC(CNCCOc1ccc(Cl)cc1)COc1ccccc1 </SMILES> | {"source_smiles": "O=C(COc1ccc(OCCNCC(O)COc2ccccc2)cc1)NCc1ccccc1", "properties": {"plogp": {"source": 1.14, "target": 1.39, "change": 0.25}, "qed": {"source": 0.33, "target": 0.7, "change": 0.37}, "drd2": {"source": 0.02, "target": 0.85, "change": 0.83}, "bbbp": {"source": 0.25, "target": 0.54, "change": 0.29}, "mutag... | bbbp+drd2+qed | O=C(COc1ccc(OCCNCC(O)COc2ccccc2)cc1)NCc1ccccc1 | OC(CNCCOc1ccc(Cl)cc1)COc1ccccc1 | {
"plogp": {
"source": 1.14,
"target": 1.39,
"change": 0.25
},
"qed": {
"source": 0.33,
"target": 0.7,
"change": 0.37
},
"drd2": {
"source": 0.02,
"target": 0.85,
"change": 0.83
},
"bbbp": {
"source": 0.25,
"target": 0.54,
"change": 0.29
},
"mutagenicity... | 0 | train | seen | OC(CNCCOc1ccc(Cl)cc1)COc1ccccc1 | 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> O=C(CCc1ccc(F)cc1)c1ccccc1OCC(O)CN1CCN(c2ccccc2)CC1 </SMILES> | {"source_smiles": "O=C(CCc1ccccc1)c1cc(F)ccc1OCC(O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1", "properties": {"plogp": {"source": 1.66, "target": 1.97, "change": 0.31}, "qed": {"source": 0.24, "target": 0.46, "change": 0.22}, "drd2": {"source": 0.38, "target": 0.94, "change": 0.56}, "bbbp": {"source": 0.36, "target": 0.77, "ch... | bbbp+drd2+qed | O=C(CCc1ccccc1)c1cc(F)ccc1OCC(O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 | O=C(CCc1ccc(F)cc1)c1ccccc1OCC(O)CN1CCN(c2ccccc2)CC1 | {
"plogp": {
"source": 1.66,
"target": 1.97,
"change": 0.31
},
"qed": {
"source": 0.24,
"target": 0.46,
"change": 0.22
},
"drd2": {
"source": 0.38,
"target": 0.94,
"change": 0.56
},
"bbbp": {
"source": 0.36,
"target": 0.77,
"change": 0.41
},
"mutagenicit... | 2 | train | seen | O=C(CCc1ccc(F)cc1)c1ccccc1OCC(O)CN1CCN(c2ccccc2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:2ff31127273eaba1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC1CN2CCC1CC2C(O)c1cc(N2CCC(O)(c3ccccc3)CC2)nc2ccc(OC)cc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid S... | <SMILES> CCC1CN2CCC1CC2C(O)c1cc(-c2ccccc2F)nc2ccc(OC)cc12 </SMILES> | {"source_smiles": "CCC1CN2CCC1CC2C(O)c1cc(N2CCC(O)(c3ccccc3)CC2)nc2ccc(OC)cc12", "properties": {"plogp": {"source": -0.12, "target": 0.45, "change": 0.57}, "qed": {"source": 0.5, "target": 0.62, "change": 0.12}, "drd2": {"source": 0.25, "target": 0.46, "change": 0.21}, "bbbp": {"source": 0.71, "target": 0.94, "change":... | bbbp+drd2+qed | CCC1CN2CCC1CC2C(O)c1cc(N2CCC(O)(c3ccccc3)CC2)nc2ccc(OC)cc12 | CCC1CN2CCC1CC2C(O)c1cc(-c2ccccc2F)nc2ccc(OC)cc12 | {
"plogp": {
"source": -0.12,
"target": 0.45,
"change": 0.57
},
"qed": {
"source": 0.5,
"target": 0.62,
"change": 0.12
},
"drd2": {
"source": 0.25,
"target": 0.46,
"change": 0.21
},
"bbbp": {
"source": 0.71,
"target": 0.94,
"change": 0.23
},
"mutagenicit... | 0 | train | seen | CCC1CN2CCC1CC2C(O)c1cc(-c2ccccc2F)nc2ccc(OC)cc12 | bbbp+drd2+qed |
mumoinstruct:train:d25f846040f9bb3c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)Nc1ccc(N2CCN(C(=O)COc3ccc4[nH]cc(CCN)c4c3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid S... | <SMILES> NCCc1c[nH]c2ccc(OCC(=O)N3CCNCC3)cc12 </SMILES> | {"source_smiles": "CS(=O)(=O)Nc1ccc(N2CCN(C(=O)COc3ccc4[nH]cc(CCN)c4c3)CC2)cc1", "properties": {"plogp": {"source": 0.51, "target": -0.3, "change": -0.81}, "qed": {"source": 0.46, "target": 0.75, "change": 0.29}, "drd2": {"source": 0.02, "target": 0.3, "change": 0.28}, "bbbp": {"source": 0.47, "target": 0.85, "change":... | bbbp+drd2+qed | CS(=O)(=O)Nc1ccc(N2CCN(C(=O)COc3ccc4[nH]cc(CCN)c4c3)CC2)cc1 | NCCc1c[nH]c2ccc(OCC(=O)N3CCNCC3)cc12 | {
"plogp": {
"source": 0.51,
"target": -0.3,
"change": -0.81
},
"qed": {
"source": 0.46,
"target": 0.75,
"change": 0.29
},
"drd2": {
"source": 0.02,
"target": 0.3,
"change": 0.28
},
"bbbp": {
"source": 0.47,
"target": 0.85,
"change": 0.38
},
"mutagenicit... | 2 | train | seen | NCCc1c[nH]c2ccc(OCC(=O)N3CCNCC3)cc12 | bbbp+drd2+qed |
mumoinstruct:train:bf29e82e54052e96 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccccc1OCC(O)CN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES ... | <SMILES> CN(C)CCN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 </SMILES> | {"source_smiles": "COc1ccccc1OCC(O)CN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1", "properties": {"plogp": {"source": 1.94, "target": 2.02, "change": 0.08}, "qed": {"source": 0.33, "target": 0.66, "change": 0.33}, "drd2": {"source": 0.35, "target": 0.74, "change": 0.39}, "bbbp": {"source": 0.67, "target": 0.99, "change": 0.32}... | bbbp+drd2+qed | COc1ccccc1OCC(O)CN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 | CN(C)CCN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 | {
"plogp": {
"source": 1.94,
"target": 2.02,
"change": 0.08
},
"qed": {
"source": 0.33,
"target": 0.66,
"change": 0.33
},
"drd2": {
"source": 0.35,
"target": 0.74,
"change": 0.39
},
"bbbp": {
"source": 0.67,
"target": 0.99,
"change": 0.32
},
"mutagenicit... | 1 | train | seen | CN(C)CCN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:54569fc87bf3e47e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(c4ccccc4)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(C4CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCN(c4ccccc4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": 2.13, "target": 1.27, "change": -0.86}, "qed": {"source": 0.39, "target": 0.57, "change": 0.18}, "drd2": {"source": 0.01, "target": 0.46, "change": 0.45}, "bbbp": {"source": 0.49, "target": 0.8, "cha... | bbbp+drd2+qed | CCc1ncnc(-c2ccc(C(=O)N3CCN(c4ccccc4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": 2.13,
"target": 1.27,
"change": -0.86
},
"qed": {
"source": 0.39,
"target": 0.57,
"change": 0.18
},
"drd2": {
"source": 0.01,
"target": 0.46,
"change": 0.45
},
"bbbp": {
"source": 0.49,
"target": 0.8,
"change": 0.31
},
"mutagenicit... | 2 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+qed |
mumoinstruct:train:42d0420a5081ee8d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(Cc1ccc(C(=O)c2ccc(O)c(F)c2)cc1)Cc1cccc(O)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES represe... | <SMILES> CN(C)CCN(C)Cc1ccc(C(=O)c2ccc(O)c(F)c2)cc1 </SMILES> | {"source_smiles": "CN(Cc1ccc(C(=O)c2ccc(O)c(F)c2)cc1)Cc1cccc(O)c1", "properties": {"plogp": {"source": 2.49, "target": 1.54, "change": -0.95}, "qed": {"source": 0.65, "target": 0.79, "change": 0.14}, "drd2": {"source": 0.08, "target": 0.68, "change": 0.6}, "bbbp": {"source": 0.56, "target": 0.91, "change": 0.35}, "muta... | bbbp+drd2+qed | CN(Cc1ccc(C(=O)c2ccc(O)c(F)c2)cc1)Cc1cccc(O)c1 | CN(C)CCN(C)Cc1ccc(C(=O)c2ccc(O)c(F)c2)cc1 | {
"plogp": {
"source": 2.49,
"target": 1.54,
"change": -0.95
},
"qed": {
"source": 0.65,
"target": 0.79,
"change": 0.14
},
"drd2": {
"source": 0.08,
"target": 0.68,
"change": 0.6
},
"bbbp": {
"source": 0.56,
"target": 0.91,
"change": 0.35
},
"mutagenicit... | 5 | train | seen | CN(C)CCN(C)Cc1ccc(C(=O)c2ccc(O)c(F)c2)cc1 | bbbp+drd2+qed |
mumoinstruct:train:5d5dcbc3266e162a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNNC(=O)C1CCC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CN1Cc1c(F)cccc1OC </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain ... | <SMILES> COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C </SMILES> | {"source_smiles": "CNNC(=O)C1CCC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CN1Cc1c(F)cccc1OC", "properties": {"plogp": {"source": -0.1, "target": 1.44, "change": 1.54}, "qed": {"source": 0.25, "target": 0.41, "change": 0.16}, "drd2": {"source": 0.08, "target": 0.34, "change": 0.26}, "bbbp": {"source": 0.39, "target": 0.78, ... | bbbp+drd2+qed | CNNC(=O)C1CCC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CN1Cc1c(F)cccc1OC | COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C | {
"plogp": {
"source": -0.1,
"target": 1.44,
"change": 1.54
},
"qed": {
"source": 0.25,
"target": 0.41,
"change": 0.16
},
"drd2": {
"source": 0.08,
"target": 0.34,
"change": 0.26
},
"bbbp": {
"source": 0.39,
"target": 0.78,
"change": 0.39
},
"mutagenicit... | 4 | train | seen | COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C | bbbp+drd2+qed |
mumoinstruct:train:0edf68dca606d67a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1=C(CC(=O)Nc2ccc(C#N)cc2)c2cc(F)ccc2C1=Cc1ccc([S+](C)[O-])cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a val... | <SMILES> CNCC(=O)CC1=C(C)C(=Cc2ccc([S+](C)[O-])cc2)c2ccc(F)cc21 </SMILES> | {"source_smiles": "CC1=C(CC(=O)Nc2ccc(C#N)cc2)c2cc(F)ccc2C1=Cc1ccc([S+](C)[O-])cc1", "properties": {"plogp": {"source": 2.05, "target": 0.48, "change": -1.57}, "qed": {"source": 0.49, "target": 0.77, "change": 0.28}, "drd2": {"source": 0.02, "target": 0.28, "change": 0.26}, "bbbp": {"source": 0.46, "target": 0.94, "cha... | bbbp+drd2+qed | CC1=C(CC(=O)Nc2ccc(C#N)cc2)c2cc(F)ccc2C1=Cc1ccc([S+](C)[O-])cc1 | CNCC(=O)CC1=C(C)C(=Cc2ccc([S+](C)[O-])cc2)c2ccc(F)cc21 | {
"plogp": {
"source": 2.05,
"target": 0.48,
"change": -1.57
},
"qed": {
"source": 0.49,
"target": 0.77,
"change": 0.28
},
"drd2": {
"source": 0.02,
"target": 0.28,
"change": 0.26
},
"bbbp": {
"source": 0.46,
"target": 0.94,
"change": 0.48
},
"mutagenici... | 5 | train | seen | CNCC(=O)CC1=C(C)C(=Cc2ccc([S+](C)[O-])cc2)c2ccc(F)cc21 | bbbp+drd2+qed |
mumoinstruct:train:3acf0842c5a05b8b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Nc1cnc(NCC(O)COc2c(C3CCC3)ccc(-c3cnc(N)cn3)c2F)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES rep... | <SMILES> Nc1cnc(-c2ccc(C3CCC3)c(OCC(O)CN3CCNCC3)c2F)cn1 </SMILES> | {"source_smiles": "Nc1cnc(NCC(O)COc2c(C3CCC3)ccc(-c3cnc(N)cn3)c2F)nc1", "properties": {"plogp": {"source": -0.38, "target": -0.62, "change": -0.24}, "qed": {"source": 0.43, "target": 0.65, "change": 0.22}, "drd2": {"source": 0.02, "target": 0.3, "change": 0.28}, "bbbp": {"source": 0.59, "target": 0.8, "change": 0.21}, ... | bbbp+drd2+qed | Nc1cnc(NCC(O)COc2c(C3CCC3)ccc(-c3cnc(N)cn3)c2F)nc1 | Nc1cnc(-c2ccc(C3CCC3)c(OCC(O)CN3CCNCC3)c2F)cn1 | {
"plogp": {
"source": -0.38,
"target": -0.62,
"change": -0.24
},
"qed": {
"source": 0.43,
"target": 0.65,
"change": 0.22
},
"drd2": {
"source": 0.02,
"target": 0.3,
"change": 0.28
},
"bbbp": {
"source": 0.59,
"target": 0.8,
"change": 0.21
},
"mutagenici... | 2 | train | seen | Nc1cnc(-c2ccc(C3CCC3)c(OCC(O)CN3CCNCC3)c2F)cn1 | bbbp+drd2+qed |
mumoinstruct:train:1b4df35ec8c82775 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ncccc1-c1cccc2c(NC(=O)Nc3ccc4nccc(N5CCN(C)CC5)c4c3)cccc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid ... | <SMILES> CN1CCN(c2ccnc3ccc(NC(=O)Nc4ccc(Cl)c(Cl)c4)cc23)CC1 </SMILES> | {"source_smiles": "Cc1ncccc1-c1cccc2c(NC(=O)Nc3ccc4nccc(N5CCN(C)CC5)c4c3)cccc12", "properties": {"plogp": {"source": 3.4, "target": 2.97, "change": -0.43}, "qed": {"source": 0.31, "target": 0.62, "change": 0.31}, "drd2": {"source": 0.06, "target": 0.29, "change": 0.23}, "bbbp": {"source": 0.59, "target": 0.87, "change"... | bbbp+drd2+qed | Cc1ncccc1-c1cccc2c(NC(=O)Nc3ccc4nccc(N5CCN(C)CC5)c4c3)cccc12 | CN1CCN(c2ccnc3ccc(NC(=O)Nc4ccc(Cl)c(Cl)c4)cc23)CC1 | {
"plogp": {
"source": 3.4,
"target": 2.97,
"change": -0.43
},
"qed": {
"source": 0.31,
"target": 0.62,
"change": 0.31
},
"drd2": {
"source": 0.06,
"target": 0.29,
"change": 0.23
},
"bbbp": {
"source": 0.59,
"target": 0.87,
"change": 0.28
},
"mutagenicit... | 5 | train | seen | CN1CCN(c2ccnc3ccc(NC(=O)Nc4ccc(Cl)c(Cl)c4)cc23)CC1 | bbbp+drd2+qed |
mumoinstruct:train:328922590013f05b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCS(=O)(=O)NC1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid... | <SMILES> CN(C)C1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1 </SMILES> | {"source_smiles": "CCS(=O)(=O)NC1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1", "properties": {"plogp": {"source": 2.5, "target": 3.11, "change": 0.61}, "qed": {"source": 0.36, "target": 0.47, "change": 0.11}, "drd2": {"source": 0.06, "target": 0.33, "change": 0.27}, "bbbp": {"source": 0.62, "target": 0.87, "change"... | bbbp+drd2+qed | CCS(=O)(=O)NC1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1 | CN(C)C1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1 | {
"plogp": {
"source": 2.5,
"target": 3.11,
"change": 0.61
},
"qed": {
"source": 0.36,
"target": 0.47,
"change": 0.11
},
"drd2": {
"source": 0.06,
"target": 0.33,
"change": 0.27
},
"bbbp": {
"source": 0.62,
"target": 0.87,
"change": 0.25
},
"mutagenicity... | 4 | train | seen | CN(C)C1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:f51b832f751cf298 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC12CCC3c4ccc(O)cc4CCC3C1CCC2(O)Cc1cccc(OCc2ccccc2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES ... | <SMILES> CC12CCC3c4ccc(O)cc4CCC3C1CCC2(O)Cc1cccc(Br)c1 </SMILES> | {"source_smiles": "CC12CCC3c4ccc(O)cc4CCC3C1CCC2(O)Cc1cccc(OCc2ccccc2)c1", "properties": {"plogp": {"source": 2.39, "target": 1.72, "change": -0.67}, "qed": {"source": 0.43, "target": 0.6, "change": 0.17}, "drd2": {"source": 0.07, "target": 0.39, "change": 0.32}, "bbbp": {"source": 0.32, "target": 0.64, "change": 0.32}... | bbbp+drd2+qed | CC12CCC3c4ccc(O)cc4CCC3C1CCC2(O)Cc1cccc(OCc2ccccc2)c1 | CC12CCC3c4ccc(O)cc4CCC3C1CCC2(O)Cc1cccc(Br)c1 | {
"plogp": {
"source": 2.39,
"target": 1.72,
"change": -0.67
},
"qed": {
"source": 0.43,
"target": 0.6,
"change": 0.17
},
"drd2": {
"source": 0.07,
"target": 0.39,
"change": 0.32
},
"bbbp": {
"source": 0.32,
"target": 0.64,
"change": 0.32
},
"mutagenicit... | 5 | train | seen | CC12CCC3c4ccc(O)cc4CCC3C1CCC2(O)Cc1cccc(Br)c1 | bbbp+drd2+qed |
mumoinstruct:train:447395991d7e616b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cccc(NC(=O)Nc2cccc(-c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cc3)c2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a ... | <SMILES> CN1CCN(CC(=O)Nc2cccc(-c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cc3)c2)CC1 </SMILES> | {"source_smiles": "Cc1cccc(NC(=O)Nc2cccc(-c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cc3)c2)c1", "properties": {"plogp": {"source": 4.88, "target": 2.86, "change": -2.02}, "qed": {"source": 0.24, "target": 0.41, "change": 0.17}, "drd2": {"source": 0.02, "target": 0.24, "change": 0.22}, "bbbp": {"source": 0.53, "target": 0.83, "... | bbbp+drd2+qed | Cc1cccc(NC(=O)Nc2cccc(-c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cc3)c2)c1 | CN1CCN(CC(=O)Nc2cccc(-c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cc3)c2)CC1 | {
"plogp": {
"source": 4.88,
"target": 2.86,
"change": -2.02
},
"qed": {
"source": 0.24,
"target": 0.41,
"change": 0.17
},
"drd2": {
"source": 0.02,
"target": 0.24,
"change": 0.22
},
"bbbp": {
"source": 0.53,
"target": 0.83,
"change": 0.3
},
"mutagenicit... | 1 | train | seen | CN1CCN(CC(=O)Nc2cccc(-c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cc3)c2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:a06bc79bd574bffa | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(=O)c1ccc(NCC(=O)Nc2cccc(-c3cccc(-c4nc5cc(F)ccc5[nH]4)c3)c2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a v... | <SMILES> CN1CCN(CC(=O)Nc2cccc(-c3cccc(-c4nc5cc(F)ccc5[nH]4)c3)c2)CC1 </SMILES> | {"source_smiles": "NC(=O)c1ccc(NCC(=O)Nc2cccc(-c3cccc(-c4nc5cc(F)ccc5[nH]4)c3)c2)cc1", "properties": {"plogp": {"source": 2.98, "target": 2.37, "change": -0.61}, "qed": {"source": 0.26, "target": 0.48, "change": 0.22}, "drd2": {"source": 0.01, "target": 0.28, "change": 0.27}, "bbbp": {"source": 0.46, "target": 0.83, "c... | bbbp+drd2+qed | NC(=O)c1ccc(NCC(=O)Nc2cccc(-c3cccc(-c4nc5cc(F)ccc5[nH]4)c3)c2)cc1 | CN1CCN(CC(=O)Nc2cccc(-c3cccc(-c4nc5cc(F)ccc5[nH]4)c3)c2)CC1 | {
"plogp": {
"source": 2.98,
"target": 2.37,
"change": -0.61
},
"qed": {
"source": 0.26,
"target": 0.48,
"change": 0.22
},
"drd2": {
"source": 0.01,
"target": 0.28,
"change": 0.27
},
"bbbp": {
"source": 0.46,
"target": 0.83,
"change": 0.37
},
"mutagenici... | 5 | train | seen | CN1CCN(CC(=O)Nc2cccc(-c3cccc(-c4nc5cc(F)ccc5[nH]4)c3)c2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:a584e70b6d54b629 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(NCc2ccc(-c3ccccc3)s2)c2nccc(C)c2c1Oc1cccc(C(F)(F)F)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid ... | <SMILES> COc1cc(NCCCN)c2nccc(C)c2c1Oc1cccc(C(F)(F)F)c1 </SMILES> | {"source_smiles": "COc1cc(NCc2ccc(-c3ccccc3)s2)c2nccc(C)c2c1Oc1cccc(C(F)(F)F)c1", "properties": {"plogp": {"source": 5.04, "target": 2.66, "change": -2.38}, "qed": {"source": 0.23, "target": 0.53, "change": 0.3}, "drd2": {"source": 0.01, "target": 0.22, "change": 0.21}, "bbbp": {"source": 0.71, "target": 0.94, "change"... | bbbp+drd2+qed | COc1cc(NCc2ccc(-c3ccccc3)s2)c2nccc(C)c2c1Oc1cccc(C(F)(F)F)c1 | COc1cc(NCCCN)c2nccc(C)c2c1Oc1cccc(C(F)(F)F)c1 | {
"plogp": {
"source": 5.04,
"target": 2.66,
"change": -2.38
},
"qed": {
"source": 0.23,
"target": 0.53,
"change": 0.3
},
"drd2": {
"source": 0.01,
"target": 0.22,
"change": 0.21
},
"bbbp": {
"source": 0.71,
"target": 0.94,
"change": 0.23
},
"mutagenicit... | 0 | train | seen | COc1cc(NCCCN)c2nccc(C)c2c1Oc1cccc(C(F)(F)F)c1 | bbbp+drd2+qed |
mumoinstruct:train:add7df5134de6825 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1)c1cccnc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a val... | <SMILES> CN1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1 </SMILES> | {"source_smiles": "O=C(NC1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1)c1cccnc1", "properties": {"plogp": {"source": 3.21, "target": 2.68, "change": -0.53}, "qed": {"source": 0.25, "target": 0.58, "change": 0.33}, "drd2": {"source": 0.03, "target": 0.55, "change": 0.52}, "bbbp": {"source": 0.52, "target": 0.9, "chan... | bbbp+drd2+qed | O=C(NC1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1)c1cccnc1 | CN1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1 | {
"plogp": {
"source": 3.21,
"target": 2.68,
"change": -0.53
},
"qed": {
"source": 0.25,
"target": 0.58,
"change": 0.33
},
"drd2": {
"source": 0.03,
"target": 0.55,
"change": 0.52
},
"bbbp": {
"source": 0.52,
"target": 0.9,
"change": 0.38
},
"mutagenicit... | 4 | train | seen | CN1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:811cda4adcb16bdf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(S(=O)(=O)NCCO)ccc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only c... | <SMILES> O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2ccccc12 </SMILES> | {"source_smiles": "O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(S(=O)(=O)NCCO)ccc12", "properties": {"plogp": {"source": -0.59, "target": 1.05, "change": 1.64}, "qed": {"source": 0.22, "target": 0.47, "change": 0.25}, "drd2": {"source": 0.27, "target": 0.8, "change": 0.53}, "bbbp": {"source": 0.19, "target":... | bbbp+drd2+qed | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(S(=O)(=O)NCCO)ccc12 | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2ccccc12 | {
"plogp": {
"source": -0.59,
"target": 1.05,
"change": 1.64
},
"qed": {
"source": 0.22,
"target": 0.47,
"change": 0.25
},
"drd2": {
"source": 0.27,
"target": 0.8,
"change": 0.53
},
"bbbp": {
"source": 0.19,
"target": 0.52,
"change": 0.33
},
"mutagenicit... | 0 | train | seen | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2ccccc12 | bbbp+drd2+qed |
mumoinstruct:train:f04654c35df118c1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(N2CCCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)c4c(ncn4C)n3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid... | <SMILES> Cc1ccc(C(C)(C)C)cc1Nc1nc(N2CCN(CC3CCOCC3)CC2)nc2ncn(C)c12 </SMILES> | {"source_smiles": "COc1ccc(N2CCCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)c4c(ncn4C)n3)CC2)cc1", "properties": {"plogp": {"source": -0.77, "target": 1.7, "change": 2.47}, "qed": {"source": 0.39, "target": 0.59, "change": 0.2}, "drd2": {"source": 0.01, "target": 0.37, "change": 0.36}, "bbbp": {"source": 0.45, "target": 0.9, "change":... | bbbp+drd2+qed | COc1ccc(N2CCCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)c4c(ncn4C)n3)CC2)cc1 | Cc1ccc(C(C)(C)C)cc1Nc1nc(N2CCN(CC3CCOCC3)CC2)nc2ncn(C)c12 | {
"plogp": {
"source": -0.77,
"target": 1.7,
"change": 2.47
},
"qed": {
"source": 0.39,
"target": 0.59,
"change": 0.2
},
"drd2": {
"source": 0.01,
"target": 0.37,
"change": 0.36
},
"bbbp": {
"source": 0.45,
"target": 0.9,
"change": 0.45
},
"mutagenicity"... | 1 | train | seen | Cc1ccc(C(C)(C)C)cc1Nc1nc(N2CCN(CC3CCOCC3)CC2)nc2ncn(C)c12 | bbbp+drd2+qed |
mumoinstruct:train:a31049459db7c92d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(-n2nnnc2SC)cc1CNC1CCCNC1c1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES representatio... | <SMILES> COc1ccc(F)cc1CNC1CCCNC1c1ccccc1 </SMILES> | {"source_smiles": "COc1ccc(-n2nnnc2SC)cc1CNC1CCCNC1c1ccccc1", "properties": {"plogp": {"source": 0.32, "target": 1.14, "change": 0.82}, "qed": {"source": 0.58, "target": 0.89, "change": 0.31}, "drd2": {"source": 0.02, "target": 0.7, "change": 0.68}, "bbbp": {"source": 0.76, "target": 0.99, "change": 0.23}, "mutagenicit... | bbbp+drd2+qed | COc1ccc(-n2nnnc2SC)cc1CNC1CCCNC1c1ccccc1 | COc1ccc(F)cc1CNC1CCCNC1c1ccccc1 | {
"plogp": {
"source": 0.32,
"target": 1.14,
"change": 0.82
},
"qed": {
"source": 0.58,
"target": 0.89,
"change": 0.31
},
"drd2": {
"source": 0.02,
"target": 0.7,
"change": 0.68
},
"bbbp": {
"source": 0.76,
"target": 0.99,
"change": 0.23
},
"mutagenicity... | 1 | train | seen | COc1ccc(F)cc1CNC1CCCNC1c1ccccc1 | bbbp+drd2+qed |
mumoinstruct:train:86017ea12086598b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cnc(CNC(=O)c2[nH]nc3c2CC2C4CCc5cc(O)ccc5C4CCC32C)cn1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILE... | <SMILES> CNC(=O)c1[nH]nc2c1CC1C3CCc4cc(O)ccc4C3CCC21C </SMILES> | {"source_smiles": "Cc1cnc(CNC(=O)c2[nH]nc3c2CC2C4CCc5cc(O)ccc5C4CCC32C)cn1", "properties": {"plogp": {"source": -0.27, "target": -0.6, "change": -0.33}, "qed": {"source": 0.57, "target": 0.74, "change": 0.17}, "drd2": {"source": 0.04, "target": 0.3, "change": 0.26}, "bbbp": {"source": 0.47, "target": 0.7, "change": 0.2... | bbbp+drd2+qed | Cc1cnc(CNC(=O)c2[nH]nc3c2CC2C4CCc5cc(O)ccc5C4CCC32C)cn1 | CNC(=O)c1[nH]nc2c1CC1C3CCc4cc(O)ccc4C3CCC21C | {
"plogp": {
"source": -0.27,
"target": -0.6,
"change": -0.33
},
"qed": {
"source": 0.57,
"target": 0.74,
"change": 0.17
},
"drd2": {
"source": 0.04,
"target": 0.3,
"change": 0.26
},
"bbbp": {
"source": 0.47,
"target": 0.7,
"change": 0.23
},
"mutagenicit... | 1 | train | seen | CNC(=O)c1[nH]nc2c1CC1C3CCc4cc(O)ccc4C3CCC21C | bbbp+drd2+qed |
mumoinstruct:train:b2b2488c5ebdd699 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)Nc4ccccc4C)CC3)cc21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SM... | <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)Nc4ccccc4C)CC3)cc21", "properties": {"plogp": {"source": 1.74, "target": 1.67, "change": -0.07}, "qed": {"source": 0.57, "target": 0.7, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.68, "change": 0.68}, "bbbp": {"source": 0.3, "target": 0.56, "change": 0.... | bbbp+drd2+qed | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)Nc4ccccc4C)CC3)cc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | {
"plogp": {
"source": 1.74,
"target": 1.67,
"change": -0.07
},
"qed": {
"source": 0.57,
"target": 0.7,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0.68,
"change": 0.68
},
"bbbp": {
"source": 0.3,
"target": 0.56,
"change": 0.26
},
"mutagenicity": ... | 5 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | bbbp+drd2+qed |
mumoinstruct:train:63a6b4b7aef7834f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2c(Nc3ccc(Cc4cccs4)cc3)c(C#N)cnc2cc1OCCCN1CCOCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES... | <SMILES> COc1cc2ncc(C#N)c(NC3CC3c3ccccc3)c2cc1OCCCN1CCOCC1 </SMILES> | {"source_smiles": "COc1cc2c(Nc3ccc(Cc4cccs4)cc3)c(C#N)cnc2cc1OCCCN1CCOCC1", "properties": {"plogp": {"source": 2.91, "target": 1.09, "change": -1.82}, "qed": {"source": 0.28, "target": 0.48, "change": 0.2}, "drd2": {"source": 0.05, "target": 0.25, "change": 0.2}, "bbbp": {"source": 0.65, "target": 0.9, "change": 0.25},... | bbbp+drd2+qed | COc1cc2c(Nc3ccc(Cc4cccs4)cc3)c(C#N)cnc2cc1OCCCN1CCOCC1 | COc1cc2ncc(C#N)c(NC3CC3c3ccccc3)c2cc1OCCCN1CCOCC1 | {
"plogp": {
"source": 2.91,
"target": 1.09,
"change": -1.82
},
"qed": {
"source": 0.28,
"target": 0.48,
"change": 0.2
},
"drd2": {
"source": 0.05,
"target": 0.25,
"change": 0.2
},
"bbbp": {
"source": 0.65,
"target": 0.9,
"change": 0.25
},
"mutagenicity"... | 0 | train | seen | COc1cc2ncc(C#N)c(NC3CC3c3ccccc3)c2cc1OCCCN1CCOCC1 | bbbp+drd2+qed |
mumoinstruct:train:2c865714116af06f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> FC(F)(F)c1ccc2c(c1)N(Cc1ccc(CNc3cccc(Oc4ccccc4)c3)cc1)c1ccccc1S2 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a va... | <SMILES> FC(F)(F)c1ccc2c(c1)N(Cc1ccc(CNc3nccs3)cc1)c1ccccc1S2 </SMILES> | {"source_smiles": "FC(F)(F)c1ccc2c(c1)N(Cc1ccc(CNc3cccc(Oc4ccccc4)c3)cc1)c1ccccc1S2", "properties": {"plogp": {"source": 6.11, "target": 4.43, "change": -1.68}, "qed": {"source": 0.22, "target": 0.33, "change": 0.11}, "drd2": {"source": 0.03, "target": 0.75, "change": 0.72}, "bbbp": {"source": 0.56, "target": 0.85, "ch... | bbbp+drd2+qed | FC(F)(F)c1ccc2c(c1)N(Cc1ccc(CNc3cccc(Oc4ccccc4)c3)cc1)c1ccccc1S2 | FC(F)(F)c1ccc2c(c1)N(Cc1ccc(CNc3nccs3)cc1)c1ccccc1S2 | {
"plogp": {
"source": 6.11,
"target": 4.43,
"change": -1.68
},
"qed": {
"source": 0.22,
"target": 0.33,
"change": 0.11
},
"drd2": {
"source": 0.03,
"target": 0.75,
"change": 0.72
},
"bbbp": {
"source": 0.56,
"target": 0.85,
"change": 0.29
},
"mutagenici... | 5 | train | seen | FC(F)(F)c1ccc2c(c1)N(Cc1ccc(CNc3nccs3)cc1)c1ccccc1S2 | bbbp+drd2+qed |
mumoinstruct:train:f808898f7993b8f1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response s... | <SMILES> Oc1ccc2c3c1OC1c4[nH]c5ccc(F)cc5c4CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -29.03, "target": -25.95, "change": 3.08}, "qed": {"source": 0.25, "target": 0.58, "change": 0.33}, "drd2": {"source": 0.03, "target": 1.0, "change": 0.97}, "bbbp": {"source": ... | bbbp+drd2+qed | NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1c4[nH]c5ccc(F)cc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -29.03,
"target": -25.95,
"change": 3.08
},
"qed": {
"source": 0.25,
"target": 0.58,
"change": 0.33
},
"drd2": {
"source": 0.03,
"target": 1,
"change": 0.97
},
"bbbp": {
"source": 0.62,
"target": 0.97,
"change": 0.35
},
"mutagenici... | 2 | train | seen | Oc1ccc2c3c1OC1c4[nH]c5ccc(F)cc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | bbbp+drd2+qed |
mumoinstruct:train:3729ffee1d626478 | 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)NCc1ccc(Cl)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should o... | <SMILES> Oc1ccc2c3c1OC1c4[nH]c5ccccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "NC(=NCCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5)NCc1ccc(Cl)cc1", "properties": {"plogp": {"source": -18.49, "target": -25.95, "change": -7.46}, "qed": {"source": 0.15, "target": 0.6, "change": 0.45}, "drd2": {"source": 0.19, "target": 0.98, "change": 0.79}, "bbbp": {"source": 0.64, ... | bbbp+drd2+qed | NC(=NCCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5)NCc1ccc(Cl)cc1 | Oc1ccc2c3c1OC1c4[nH]c5ccccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -18.49,
"target": -25.95,
"change": -7.46
},
"qed": {
"source": 0.15,
"target": 0.6,
"change": 0.45
},
"drd2": {
"source": 0.19,
"target": 0.98,
"change": 0.79
},
"bbbp": {
"source": 0.64,
"target": 0.97,
"change": 0.33
},
"mutagen... | 1 | train | seen | Oc1ccc2c3c1OC1c4[nH]c5ccccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | bbbp+drd2+qed |
mumoinstruct:train:5dfef764b13d47de | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC(c1cncnc1)c1ccc(Cl)c(Cl)c1)c1ccc2cnccc2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES repres... | <SMILES> O=C(NC(c1ccc(Cl)c(Cl)c1)C1CCNC1)c1ccc2cnccc2c1 </SMILES> | {"source_smiles": "O=C(NC(c1cncnc1)c1ccc(Cl)c(Cl)c1)c1ccc2cnccc2c1", "properties": {"plogp": {"source": 2.12, "target": 1.6, "change": -0.52}, "qed": {"source": 0.52, "target": 0.67, "change": 0.15}, "drd2": {"source": 0.01, "target": 0.37, "change": 0.36}, "bbbp": {"source": 0.56, "target": 0.86, "change": 0.3}, "muta... | bbbp+drd2+qed | O=C(NC(c1cncnc1)c1ccc(Cl)c(Cl)c1)c1ccc2cnccc2c1 | O=C(NC(c1ccc(Cl)c(Cl)c1)C1CCNC1)c1ccc2cnccc2c1 | {
"plogp": {
"source": 2.12,
"target": 1.6,
"change": -0.52
},
"qed": {
"source": 0.52,
"target": 0.67,
"change": 0.15
},
"drd2": {
"source": 0.01,
"target": 0.37,
"change": 0.36
},
"bbbp": {
"source": 0.56,
"target": 0.86,
"change": 0.3
},
"mutagenicity... | 4 | train | seen | O=C(NC(c1ccc(Cl)c(Cl)c1)C1CCNC1)c1ccc2cnccc2c1 | bbbp+drd2+qed |
mumoinstruct:train:bdd6a453727096e7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your respons... | <SMILES> Oc1ccc2c3c1OC1c4[nH]c5c(F)cccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "CC(=O)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -28.61, "target": -26.05, "change": 2.56}, "qed": {"source": 0.29, "target": 0.58, "change": 0.29}, "drd2": {"source": 0.03, "target": 0.99, "change": 0.96}, "bbbp": {"sourc... | bbbp+drd2+qed | CC(=O)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1c4[nH]c5c(F)cccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -28.61,
"target": -26.05,
"change": 2.56
},
"qed": {
"source": 0.29,
"target": 0.58,
"change": 0.29
},
"drd2": {
"source": 0.03,
"target": 0.99,
"change": 0.96
},
"bbbp": {
"source": 0.53,
"target": 0.98,
"change": 0.45
},
"mutagen... | 4 | train | seen | Oc1ccc2c3c1OC1c4[nH]c5c(F)cccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | bbbp+drd2+qed |
mumoinstruct:train:7298a4f72c388a33 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)C=CC(C)C1CCC2C3CCc4cc(O)ccc4C3CCC12C </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES representati... | <SMILES> CN(C)C1CCC2C3CCc4cc(O)ccc4C3CCC21C </SMILES> | {"source_smiles": "CC(C)C=CC(C)C1CCC2C3CCc4cc(O)ccc4C3CCC12C", "properties": {"plogp": {"source": 1.98, "target": 0.44, "change": -1.54}, "qed": {"source": 0.6, "target": 0.84, "change": 0.24}, "drd2": {"source": 0.04, "target": 0.49, "change": 0.45}, "bbbp": {"source": 0.76, "target": 0.97, "change": 0.21}, "mutagenic... | bbbp+drd2+qed | CC(C)C=CC(C)C1CCC2C3CCc4cc(O)ccc4C3CCC12C | CN(C)C1CCC2C3CCc4cc(O)ccc4C3CCC21C | {
"plogp": {
"source": 1.98,
"target": 0.44,
"change": -1.54
},
"qed": {
"source": 0.6,
"target": 0.84,
"change": 0.24
},
"drd2": {
"source": 0.04,
"target": 0.49,
"change": 0.45
},
"bbbp": {
"source": 0.76,
"target": 0.97,
"change": 0.21
},
"mutagenicit... | 5 | train | seen | CN(C)C1CCC2C3CCc4cc(O)ccc4C3CCC21C | bbbp+drd2+qed |
mumoinstruct:train:18e5bcf9600a8a80 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1N </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES represen... | <SMILES> CN1C2CCC1CN(c1cc3c(cc1F)c(=O)c(C(=O)O)cn3C1CC1)CC2 </SMILES> | {"source_smiles": "NC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1N", "properties": {"plogp": {"source": -1.56, "target": -4.2, "change": -2.64}, "qed": {"source": 0.75, "target": 0.88, "change": 0.13}, "drd2": {"source": 0.03, "target": 0.24, "change": 0.21}, "bbbp": {"source": 0.3, "target": 0.57, "change": 0.27}, "muta... | bbbp+drd2+qed | NC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1N | CN1C2CCC1CN(c1cc3c(cc1F)c(=O)c(C(=O)O)cn3C1CC1)CC2 | {
"plogp": {
"source": -1.56,
"target": -4.2,
"change": -2.64
},
"qed": {
"source": 0.75,
"target": 0.88,
"change": 0.13
},
"drd2": {
"source": 0.03,
"target": 0.24,
"change": 0.21
},
"bbbp": {
"source": 0.3,
"target": 0.57,
"change": 0.27
},
"mutagenici... | 1 | train | seen | CN1C2CCC1CN(c1cc3c(cc1F)c(=O)c(C(=O)O)cn3C1CC1)CC2 | bbbp+drd2+qed |
mumoinstruct:train:35e656bf4ca8309c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)OCC1Cc2ccccc2CN1C(=O)C(N)Cc1c(C)cc(O)cc1C </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES repres... | <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C </SMILES> | {"source_smiles": "CC(=O)OCC1Cc2ccccc2CN1C(=O)C(N)Cc1c(C)cc(O)cc1C", "properties": {"plogp": {"source": -0.19, "target": 0.32, "change": 0.51}, "qed": {"source": 0.76, "target": 0.9, "change": 0.14}, "drd2": {"source": 0.03, "target": 0.24, "change": 0.21}, "bbbp": {"source": 0.61, "target": 0.82, "change": 0.21}, "mut... | bbbp+drd2+qed | CC(=O)OCC1Cc2ccccc2CN1C(=O)C(N)Cc1c(C)cc(O)cc1C | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C | {
"plogp": {
"source": -0.19,
"target": 0.32,
"change": 0.51
},
"qed": {
"source": 0.76,
"target": 0.9,
"change": 0.14
},
"drd2": {
"source": 0.03,
"target": 0.24,
"change": 0.21
},
"bbbp": {
"source": 0.61,
"target": 0.82,
"change": 0.21
},
"mutagenicit... | 5 | train | seen | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C | bbbp+drd2+qed |
mumoinstruct:train:ac27f44658ef9e1d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(=NCc1ccc(N)cc1)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> CN(C)CCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES> | {"source_smiles": "NC(=NCc1ccc(N)cc1)Nc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5", "properties": {"plogp": {"source": -19.04, "target": -19.1, "change": -0.06}, "qed": {"source": 0.12, "target": 0.51, "change": 0.39}, "drd2": {"source": 0.29, "target": 0.79, "change": 0.5}, "bbbp": {"source": 0.72, "tar... | bbbp+drd2+qed | NC(=NCc1ccc(N)cc1)Nc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | CN(C)CCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -19.04,
"target": -19.1,
"change": -0.06
},
"qed": {
"source": 0.12,
"target": 0.51,
"change": 0.39
},
"drd2": {
"source": 0.29,
"target": 0.79,
"change": 0.5
},
"bbbp": {
"source": 0.72,
"target": 0.94,
"change": 0.22
},
"mutageni... | 2 | train | seen | CN(C)CCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | bbbp+drd2+qed |
mumoinstruct:train:6561d44b51c8ef1c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccccc1N1CCN(CCn2c(=O)[nH]c3[nH]c(-c4ccc(Oc5ccccc5)cc4)cc3c2=O)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain... | <SMILES> COc1ccccc1N1CCN(CCn2c(=O)[nH]c3sc(-c4ccccc4)cc3c2=O)CC1 </SMILES> | {"source_smiles": "COc1ccccc1N1CCN(CCn2c(=O)[nH]c3[nH]c(-c4ccc(Oc5ccccc5)cc4)cc3c2=O)CC1", "properties": {"plogp": {"source": 1.99, "target": 1.47, "change": -0.52}, "qed": {"source": 0.31, "target": 0.48, "change": 0.17}, "drd2": {"source": 0.11, "target": 0.45, "change": 0.34}, "bbbp": {"source": 0.66, "target": 0.89... | bbbp+drd2+qed | COc1ccccc1N1CCN(CCn2c(=O)[nH]c3[nH]c(-c4ccc(Oc5ccccc5)cc4)cc3c2=O)CC1 | COc1ccccc1N1CCN(CCn2c(=O)[nH]c3sc(-c4ccccc4)cc3c2=O)CC1 | {
"plogp": {
"source": 1.99,
"target": 1.47,
"change": -0.52
},
"qed": {
"source": 0.31,
"target": 0.48,
"change": 0.17
},
"drd2": {
"source": 0.11,
"target": 0.45,
"change": 0.34
},
"bbbp": {
"source": 0.66,
"target": 0.89,
"change": 0.23
},
"mutagenici... | 2 | train | seen | COc1ccccc1N1CCN(CCn2c(=O)[nH]c3sc(-c4ccccc4)cc3c2=O)CC1 | bbbp+drd2+qed |
mumoinstruct:train:1cf489bb4a5a83a9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2nc3cc(Cl)ccc3c(NCCOCCOCCNc3c4ccc(Cl)cc4nc4ccc(OC)cc34)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a ... | <SMILES> COc1ccc2nc3cc(Cl)ccc3c(NCCCN(C)C)c2c1 </SMILES> | {"source_smiles": "COc1ccc2nc3cc(Cl)ccc3c(NCCOCCOCCNc3c4ccc(Cl)cc4nc4ccc(OC)cc34)c2c1", "properties": {"plogp": {"source": 4.33, "target": 2.64, "change": -1.69}, "qed": {"source": 0.1, "target": 0.53, "change": 0.43}, "drd2": {"source": 0.03, "target": 0.28, "change": 0.25}, "bbbp": {"source": 0.3, "target": 0.98, "ch... | bbbp+drd2+qed | COc1ccc2nc3cc(Cl)ccc3c(NCCOCCOCCNc3c4ccc(Cl)cc4nc4ccc(OC)cc34)c2c1 | COc1ccc2nc3cc(Cl)ccc3c(NCCCN(C)C)c2c1 | {
"plogp": {
"source": 4.33,
"target": 2.64,
"change": -1.69
},
"qed": {
"source": 0.1,
"target": 0.53,
"change": 0.43
},
"drd2": {
"source": 0.03,
"target": 0.28,
"change": 0.25
},
"bbbp": {
"source": 0.3,
"target": 0.98,
"change": 0.68
},
"mutagenicity... | 0 | train | seen | COc1ccc2nc3cc(Cl)ccc3c(NCCCN(C)C)c2c1 | bbbp+drd2+qed |
mumoinstruct:train:01fa337c61fecc0a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1NCc2ccc3c(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 val... | <SMILES> CCN(CCCc1c[nH]c2ccc(F)cc12)C1COc2ccc3c(c2C1)C(=O)NC3 </SMILES> | {"source_smiles": "O=C1NCc2ccc3c(c21)CC(N(CCCc1c[nH]c2ccc(F)cc12)C(=O)c1ccccc1)CO3", "properties": {"plogp": {"source": 1.39, "target": 0.73, "change": -0.66}, "qed": {"source": 0.42, "target": 0.65, "change": 0.23}, "drd2": {"source": 0.04, "target": 0.99, "change": 0.95}, "bbbp": {"source": 0.6, "target": 0.94, "chan... | bbbp+drd2+qed | O=C1NCc2ccc3c(c21)CC(N(CCCc1c[nH]c2ccc(F)cc12)C(=O)c1ccccc1)CO3 | CCN(CCCc1c[nH]c2ccc(F)cc12)C1COc2ccc3c(c2C1)C(=O)NC3 | {
"plogp": {
"source": 1.39,
"target": 0.73,
"change": -0.66
},
"qed": {
"source": 0.42,
"target": 0.65,
"change": 0.23
},
"drd2": {
"source": 0.04,
"target": 0.99,
"change": 0.95
},
"bbbp": {
"source": 0.6,
"target": 0.94,
"change": 0.34
},
"mutagenicit... | 0 | train | seen | CCN(CCCc1c[nH]c2ccc(F)cc12)C1COc2ccc3c(c2C1)C(=O)NC3 | bbbp+drd2+qed |
mumoinstruct:train:cfb9e6e68b8ada8a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(c1ccccc1)c1cc(Cl)ccc1NC(=O)C(c1ccccc1)n1ccnc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES repr... | <SMILES> CN1CCN(C(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)c2ccccc2)CC1 </SMILES> | {"source_smiles": "O=C(c1ccccc1)c1cc(Cl)ccc1NC(=O)C(c1ccccc1)n1ccnc1", "properties": {"plogp": {"source": 2.43, "target": 2.22, "change": -0.21}, "qed": {"source": 0.45, "target": 0.57, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.26, "change": 0.26}, "bbbp": {"source": 0.66, "target": 0.92, "change": 0.26}, "m... | bbbp+drd2+qed | O=C(c1ccccc1)c1cc(Cl)ccc1NC(=O)C(c1ccccc1)n1ccnc1 | CN1CCN(C(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)c2ccccc2)CC1 | {
"plogp": {
"source": 2.43,
"target": 2.22,
"change": -0.21
},
"qed": {
"source": 0.45,
"target": 0.57,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0.26,
"change": 0.26
},
"bbbp": {
"source": 0.66,
"target": 0.92,
"change": 0.26
},
"mutagenicity"... | 0 | train | seen | CN1CCN(C(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)c2ccccc2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:299e6090883464da | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)COc1cccc(OCCNCC(O)COc2ccccc2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES representation o... | <SMILES> OC(CNCCOc1ccc(F)cc1)COc1ccccc1 </SMILES> | {"source_smiles": "O=C(O)COc1cccc(OCCNCC(O)COc2ccccc2)c1", "properties": {"plogp": {"source": 0.3, "target": 1.03, "change": 0.73}, "qed": {"source": 0.49, "target": 0.7, "change": 0.21}, "drd2": {"source": 0.35, "target": 0.85, "change": 0.5}, "bbbp": {"source": 0.36, "target": 0.8, "change": 0.44}, "mutagenicity": {"... | bbbp+drd2+qed | O=C(O)COc1cccc(OCCNCC(O)COc2ccccc2)c1 | OC(CNCCOc1ccc(F)cc1)COc1ccccc1 | {
"plogp": {
"source": 0.3,
"target": 1.03,
"change": 0.73
},
"qed": {
"source": 0.49,
"target": 0.7,
"change": 0.21
},
"drd2": {
"source": 0.35,
"target": 0.85,
"change": 0.5
},
"bbbp": {
"source": 0.36,
"target": 0.8,
"change": 0.44
},
"mutagenicity": ... | 4 | train | seen | OC(CNCCOc1ccc(F)cc1)COc1ccccc1 | bbbp+drd2+qed |
mumoinstruct:train:4270ac7a32832f97 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(C2CN(C)Cc3cc(OCCCN4CCN(C(=O)c5cccn5C)CC4)ccc32)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SM... | <SMILES> COc1ccc(C2CN(C)Cc3cc(OCCCN4CCC4)ccc32)cc1 </SMILES> | {"source_smiles": "COc1ccc(C2CN(C)Cc3cc(OCCCN4CCN(C(=O)c5cccn5C)CC4)ccc32)cc1", "properties": {"plogp": {"source": 1.17, "target": 1.55, "change": 0.38}, "qed": {"source": 0.44, "target": 0.7, "change": 0.26}, "drd2": {"source": 0.23, "target": 0.81, "change": 0.58}, "bbbp": {"source": 0.73, "target": 0.97, "change": 0... | bbbp+drd2+qed | COc1ccc(C2CN(C)Cc3cc(OCCCN4CCN(C(=O)c5cccn5C)CC4)ccc32)cc1 | COc1ccc(C2CN(C)Cc3cc(OCCCN4CCC4)ccc32)cc1 | {
"plogp": {
"source": 1.17,
"target": 1.55,
"change": 0.38
},
"qed": {
"source": 0.44,
"target": 0.7,
"change": 0.26
},
"drd2": {
"source": 0.23,
"target": 0.81,
"change": 0.58
},
"bbbp": {
"source": 0.73,
"target": 0.97,
"change": 0.24
},
"mutagenicity... | 4 | train | seen | COc1ccc(C2CN(C)Cc3cc(OCCCN4CCC4)ccc32)cc1 | bbbp+drd2+qed |
mumoinstruct:train:e5c98ba1dd19d688 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN(CCO)CCO </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES represe... | <SMILES> COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN1CCN(C)CC1 </SMILES> | {"source_smiles": "COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN(CCO)CCO", "properties": {"plogp": {"source": 1.1, "target": 1.97, "change": 0.87}, "qed": {"source": 0.41, "target": 0.59, "change": 0.18}, "drd2": {"source": 0.15, "target": 0.4, "change": 0.25}, "bbbp": {"source": 0.59, "target": 0.94, "change": 0.35}, "mutage... | bbbp+drd2+qed | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN(CCO)CCO | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN1CCN(C)CC1 | {
"plogp": {
"source": 1.1,
"target": 1.97,
"change": 0.87
},
"qed": {
"source": 0.41,
"target": 0.59,
"change": 0.18
},
"drd2": {
"source": 0.15,
"target": 0.4,
"change": 0.25
},
"bbbp": {
"source": 0.59,
"target": 0.94,
"change": 0.35
},
"mutagenicity"... | 1 | train | seen | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN1CCN(C)CC1 | bbbp+drd2+qed |
mumoinstruct:train:1571d3deb470323e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cccc2cc(C(=O)Nc3cc(Br)ccc3N3CCN(Cc4ccccc4)CC3)c(=Nc3ccccc3)oc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a... | <SMILES> O=C(Nc1cc(Br)ccc1N1CCN(Cc2ccccc2)CC1)c1cccc2ccccc12 </SMILES> | {"source_smiles": "COc1cccc2cc(C(=O)Nc3cc(Br)ccc3N3CCN(Cc4ccccc4)CC3)c(=Nc3ccccc3)oc12", "properties": {"plogp": {"source": 3.92, "target": 4.04, "change": 0.12}, "qed": {"source": 0.21, "target": 0.36, "change": 0.15}, "drd2": {"source": 0.06, "target": 0.51, "change": 0.45}, "bbbp": {"source": 0.75, "target": 0.96, "... | bbbp+drd2+qed | COc1cccc2cc(C(=O)Nc3cc(Br)ccc3N3CCN(Cc4ccccc4)CC3)c(=Nc3ccccc3)oc12 | O=C(Nc1cc(Br)ccc1N1CCN(Cc2ccccc2)CC1)c1cccc2ccccc12 | {
"plogp": {
"source": 3.92,
"target": 4.04,
"change": 0.12
},
"qed": {
"source": 0.21,
"target": 0.36,
"change": 0.15
},
"drd2": {
"source": 0.06,
"target": 0.51,
"change": 0.45
},
"bbbp": {
"source": 0.75,
"target": 0.96,
"change": 0.21
},
"mutagenicit... | 5 | train | seen | O=C(Nc1cc(Br)ccc1N1CCN(Cc2ccccc2)CC1)c1cccc2ccccc12 | bbbp+drd2+qed |
mumoinstruct:train:f5a8a7c9daf4ef15 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=CN1CCN(c2nc(N3CCOCC3)nc(N3CCN(CCNc4ccnc5cc(Cl)ccc45)CC3)n2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a va... | <SMILES> Clc1ccc2c(NCCN3CCN(c4ccccc4)CC3)ccnc2c1 </SMILES> | {"source_smiles": "O=CN1CCN(c2nc(N3CCOCC3)nc(N3CCN(CCNc4ccnc5cc(Cl)ccc45)CC3)n2)CC1", "properties": {"plogp": {"source": -0.38, "target": 2.59, "change": 2.97}, "qed": {"source": 0.4, "target": 0.74, "change": 0.34}, "drd2": {"source": 0.08, "target": 0.94, "change": 0.86}, "bbbp": {"source": 0.67, "target": 0.99, "cha... | bbbp+drd2+qed | O=CN1CCN(c2nc(N3CCOCC3)nc(N3CCN(CCNc4ccnc5cc(Cl)ccc45)CC3)n2)CC1 | Clc1ccc2c(NCCN3CCN(c4ccccc4)CC3)ccnc2c1 | {
"plogp": {
"source": -0.38,
"target": 2.59,
"change": 2.97
},
"qed": {
"source": 0.4,
"target": 0.74,
"change": 0.34
},
"drd2": {
"source": 0.08,
"target": 0.94,
"change": 0.86
},
"bbbp": {
"source": 0.67,
"target": 0.99,
"change": 0.32
},
"mutagenicit... | 5 | train | seen | Clc1ccc2c(NCCN3CCN(c4ccccc4)CC3)ccnc2c1 | bbbp+drd2+qed |
mumoinstruct:train:c541dcc8782b94de | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1c(=O)c(=O)[nH]c2ccc(CN3CCN(c4cccc5[nH]c(-c6ccc(C(C)(C)C)cc6)nc45)CC3)cc21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only ... | <SMILES> Cn1cccc1CN1CCN(c2cccc3[nH]c(-c4ccc(C(C)(C)C)cc4)nc23)CC1 </SMILES> | {"source_smiles": "Cn1c(=O)c(=O)[nH]c2ccc(CN3CCN(c4cccc5[nH]c(-c6ccc(C(C)(C)C)cc6)nc45)CC3)cc21", "properties": {"plogp": {"source": 1.94, "target": 2.76, "change": 0.82}, "qed": {"source": 0.34, "target": 0.49, "change": 0.15}, "drd2": {"source": 0.2, "target": 0.86, "change": 0.66}, "bbbp": {"source": 0.59, "target":... | bbbp+drd2+qed | Cn1c(=O)c(=O)[nH]c2ccc(CN3CCN(c4cccc5[nH]c(-c6ccc(C(C)(C)C)cc6)nc45)CC3)cc21 | Cn1cccc1CN1CCN(c2cccc3[nH]c(-c4ccc(C(C)(C)C)cc4)nc23)CC1 | {
"plogp": {
"source": 1.94,
"target": 2.76,
"change": 0.82
},
"qed": {
"source": 0.34,
"target": 0.49,
"change": 0.15
},
"drd2": {
"source": 0.2,
"target": 0.86,
"change": 0.66
},
"bbbp": {
"source": 0.59,
"target": 0.91,
"change": 0.32
},
"mutagenicity... | 0 | train | seen | Cn1cccc1CN1CCN(c2cccc3[nH]c(-c4ccc(C(C)(C)C)cc4)nc23)CC1 | bbbp+drd2+qed |
mumoinstruct:train:f1b55a24e37e097d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N=C(N)NCCOCCOCCNC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SM... | <SMILES> Oc1ccc2c3c1OC1C(F)CCC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "N=C(N)NCCOCCOCCNC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -21.71, "target": -27.22, "change": -5.51}, "qed": {"source": 0.13, "target": 0.86, "change": 0.73}, "drd2": {"source": 0.04, "target": 0.88, "change": 0.84}, "bbbp": {"source": 0.48, "target": 0.99, "chan... | bbbp+drd2+qed | N=C(N)NCCOCCOCCNC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | Oc1ccc2c3c1OC1C(F)CCC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -21.71,
"target": -27.22,
"change": -5.51
},
"qed": {
"source": 0.13,
"target": 0.86,
"change": 0.73
},
"drd2": {
"source": 0.04,
"target": 0.88,
"change": 0.84
},
"bbbp": {
"source": 0.48,
"target": 0.99,
"change": 0.51
},
"mutage... | 2 | train | seen | Oc1ccc2c3c1OC1C(F)CCC4(O)C(C2)N(CC2CC2)CCC314 | bbbp+drd2+qed |
mumoinstruct:train:c0aab77fb25a9874 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1nc(-c2cccc(Oc3ccc(S(=O)(=O)Nc4ccc(F)cn4)cc3C#N)c2)no1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMIL... | <SMILES> CN1CCC(c2cccc(Oc3ccc(S(=O)(=O)Nc4ccc(F)cn4)cc3C#N)c2)CC1 </SMILES> | {"source_smiles": "Cc1nc(-c2cccc(Oc3ccc(S(=O)(=O)Nc4ccc(F)cn4)cc3C#N)c2)no1", "properties": {"plogp": {"source": 1.88, "target": 2.21, "change": 0.33}, "qed": {"source": 0.46, "target": 0.57, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.23, "change": 0.23}, "bbbp": {"source": 0.49, "target": 0.82, "change": 0.3... | bbbp+drd2+qed | Cc1nc(-c2cccc(Oc3ccc(S(=O)(=O)Nc4ccc(F)cn4)cc3C#N)c2)no1 | CN1CCC(c2cccc(Oc3ccc(S(=O)(=O)Nc4ccc(F)cn4)cc3C#N)c2)CC1 | {
"plogp": {
"source": 1.88,
"target": 2.21,
"change": 0.33
},
"qed": {
"source": 0.46,
"target": 0.57,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0.23,
"change": 0.23
},
"bbbp": {
"source": 0.49,
"target": 0.82,
"change": 0.33
},
"mutagenicity":... | 0 | train | seen | CN1CCC(c2cccc(Oc3ccc(S(=O)(=O)Nc4ccc(F)cn4)cc3C#N)c2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:2f65e13e3d0367cc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)NC(=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 represen... | <SMILES> OC(CNCCOc1ccc(Cl)cc1)COc1ccccc1 </SMILES> | {"source_smiles": "CC(C)(C)NC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1", "properties": {"plogp": {"source": 0.74, "target": 1.39, "change": 0.65}, "qed": {"source": 0.46, "target": 0.7, "change": 0.24}, "drd2": {"source": 0.09, "target": 0.85, "change": 0.76}, "bbbp": {"source": 0.29, "target": 0.54, "change": 0.25}, "mutage... | bbbp+drd2+qed | CC(C)(C)NC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1 | OC(CNCCOc1ccc(Cl)cc1)COc1ccccc1 | {
"plogp": {
"source": 0.74,
"target": 1.39,
"change": 0.65
},
"qed": {
"source": 0.46,
"target": 0.7,
"change": 0.24
},
"drd2": {
"source": 0.09,
"target": 0.85,
"change": 0.76
},
"bbbp": {
"source": 0.29,
"target": 0.54,
"change": 0.25
},
"mutagenicity... | 1 | train | seen | OC(CNCCOc1ccc(Cl)cc1)COc1ccccc1 | bbbp+drd2+qed |
mumoinstruct:train:6d9e61ed1cf71489 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC(C)c1nc(-c2ccc(CN3CCC(n4c(O)nc5ccccc54)CC3)cc2)c(-c2ccccc2)nc1O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a ... | <SMILES> Oc1nc2ccccc2n1C1CCN(Cc2ccccc2)CC1 </SMILES> | {"source_smiles": "CCC(C)c1nc(-c2ccc(CN3CCC(n4c(O)nc5ccccc54)CC3)cc2)c(-c2ccccc2)nc1O", "properties": {"plogp": {"source": 3.01, "target": 2.12, "change": -0.89}, "qed": {"source": 0.24, "target": 0.8, "change": 0.56}, "drd2": {"source": 0.22, "target": 0.98, "change": 0.76}, "bbbp": {"source": 0.58, "target": 0.99, "c... | bbbp+drd2+qed | CCC(C)c1nc(-c2ccc(CN3CCC(n4c(O)nc5ccccc54)CC3)cc2)c(-c2ccccc2)nc1O | Oc1nc2ccccc2n1C1CCN(Cc2ccccc2)CC1 | {
"plogp": {
"source": 3.01,
"target": 2.12,
"change": -0.89
},
"qed": {
"source": 0.24,
"target": 0.8,
"change": 0.56
},
"drd2": {
"source": 0.22,
"target": 0.98,
"change": 0.76
},
"bbbp": {
"source": 0.58,
"target": 0.99,
"change": 0.41
},
"mutagenicit... | 2 | train | seen | Oc1nc2ccccc2n1C1CCN(Cc2ccccc2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:271258987b775531 | 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)cc1Cl </SMILES> | {"source_smiles": "CCOc1cc(OCC)cc(C(=O)NCCN2CCC(n3c(O)nc4ccccc43)CC2)c1", "properties": {"plogp": {"source": 1.65, "target": 2.16, "change": 0.51}, "qed": {"source": 0.52, "target": 0.64, "change": 0.12}, "drd2": {"source": 0.31, "target": 0.95, "change": 0.64}, "bbbp": {"source": 0.69, "target": 0.93, "change": 0.24},... | bbbp+drd2+qed | CCOc1cc(OCC)cc(C(=O)NCCN2CCC(n3c(O)nc4ccccc43)CC2)c1 | O=C(NCCN1CCC(n2c(O)nc3ccccc32)CC1)c1ccc(Cl)cc1Cl | {
"plogp": {
"source": 1.65,
"target": 2.16,
"change": 0.51
},
"qed": {
"source": 0.52,
"target": 0.64,
"change": 0.12
},
"drd2": {
"source": 0.31,
"target": 0.95,
"change": 0.64
},
"bbbp": {
"source": 0.69,
"target": 0.93,
"change": 0.24
},
"mutagenicit... | 2 | train | seen | O=C(NCCN1CCC(n2c(O)nc3ccccc32)CC1)c1ccc(Cl)cc1Cl | bbbp+drd2+qed |
mumoinstruct:train:c8f46d1617da62c5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(-c2c(C(=O)NC3CCN(Cc4ccccc4)CC3)noc2-c2cc(Cl)c(O)cc2O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a va... | <SMILES> COc1ccc(-c2c(C(=O)NC3CCN(CC4CC4)CC3)noc2-c2cc(Cl)c(O)cc2O)cc1 </SMILES> | {"source_smiles": "COc1ccc(-c2c(C(=O)NC3CCN(Cc4ccccc4)CC3)noc2-c2cc(Cl)c(O)cc2O)cc1", "properties": {"plogp": {"source": 2.81, "target": 2.12, "change": -0.69}, "qed": {"source": 0.29, "target": 0.43, "change": 0.14}, "drd2": {"source": 0.27, "target": 0.67, "change": 0.4}, "bbbp": {"source": 0.35, "target": 0.72, "cha... | bbbp+drd2+qed | COc1ccc(-c2c(C(=O)NC3CCN(Cc4ccccc4)CC3)noc2-c2cc(Cl)c(O)cc2O)cc1 | COc1ccc(-c2c(C(=O)NC3CCN(CC4CC4)CC3)noc2-c2cc(Cl)c(O)cc2O)cc1 | {
"plogp": {
"source": 2.81,
"target": 2.12,
"change": -0.69
},
"qed": {
"source": 0.29,
"target": 0.43,
"change": 0.14
},
"drd2": {
"source": 0.27,
"target": 0.67,
"change": 0.4
},
"bbbp": {
"source": 0.35,
"target": 0.72,
"change": 0.37
},
"mutagenicit... | 1 | train | seen | COc1ccc(-c2c(C(=O)NC3CCN(CC4CC4)CC3)noc2-c2cc(Cl)c(O)cc2O)cc1 | bbbp+drd2+qed |
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