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:a49ffc15d5eeefe3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1OC(Cn2ccnn2)CN1c1ccc(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c(F)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a val... | <SMILES> Nc1ccccc1CN1CCN(c2ccc(N3CC(Cn4ccnn4)OC3=O)cc2F)CC1 </SMILES> | {"source_smiles": "O=C1OC(Cn2ccnn2)CN1c1ccc(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c(F)c1", "properties": {"plogp": {"source": 0.27, "target": 0.03, "change": -0.24}, "qed": {"source": 0.45, "target": 0.58, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.42, "change": 0.42}, "bbbp": {"source": 0.46, "target": 0.71, "chan... | bbbp+drd2+qed | O=C1OC(Cn2ccnn2)CN1c1ccc(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c(F)c1 | Nc1ccccc1CN1CCN(c2ccc(N3CC(Cn4ccnn4)OC3=O)cc2F)CC1 | {
"plogp": {
"source": 0.27,
"target": 0.03,
"change": -0.24
},
"qed": {
"source": 0.45,
"target": 0.58,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0.42,
"change": 0.42
},
"bbbp": {
"source": 0.46,
"target": 0.71,
"change": 0.25
},
"mutagenicity"... | 4 | train | seen | Nc1ccccc1CN1CCN(c2ccc(N3CC(Cn4ccnn4)OC3=O)cc2F)CC1 | 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> COc1ccc(N2CCN(CC(O)COc3ccccc3C(=O)CCc3ccc(F)cc3)CC2)cc1 </SMILES> | {"source_smiles": "O=C(CCc1ccccc1)c1cc(F)ccc1OCC(O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1", "properties": {"plogp": {"source": 1.66, "target": 1.89, "change": 0.23}, "qed": {"source": 0.24, "target": 0.4, "change": 0.16}, "drd2": {"source": 0.38, "target": 0.68, "change": 0.3}, "bbbp": {"source": 0.36, "target": 0.61, "chan... | bbbp+drd2+qed | O=C(CCc1ccccc1)c1cc(F)ccc1OCC(O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 | COc1ccc(N2CCN(CC(O)COc3ccccc3C(=O)CCc3ccc(F)cc3)CC2)cc1 | {
"plogp": {
"source": 1.66,
"target": 1.89,
"change": 0.23
},
"qed": {
"source": 0.24,
"target": 0.4,
"change": 0.16
},
"drd2": {
"source": 0.38,
"target": 0.68,
"change": 0.3
},
"bbbp": {
"source": 0.36,
"target": 0.61,
"change": 0.25
},
"mutagenicity"... | 2 | train | seen | COc1ccc(N2CCN(CC(O)COc3ccccc3C(=O)CCc3ccc(F)cc3)CC2)cc1 | bbbp+drd2+qed |
mumoinstruct:train:131d9a1bdb55ac2a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Nc1ccc(N2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c(F)c1)c1ccccc1Cl </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a ... | <SMILES> Nc1ccc(N2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c(F)c1 </SMILES> | {"source_smiles": "O=C(Nc1ccc(N2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c(F)c1)c1ccccc1Cl", "properties": {"plogp": {"source": 1.36, "target": -0.25, "change": -1.61}, "qed": {"source": 0.33, "target": 0.58, "change": 0.25}, "drd2": {"source": 0.1, "target": 0.65, "change": 0.55}, "bbbp": {"source": 0.38, "target": 0.61, "... | bbbp+drd2+qed | O=C(Nc1ccc(N2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c(F)c1)c1ccccc1Cl | Nc1ccc(N2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c(F)c1 | {
"plogp": {
"source": 1.36,
"target": -0.25,
"change": -1.61
},
"qed": {
"source": 0.33,
"target": 0.58,
"change": 0.25
},
"drd2": {
"source": 0.1,
"target": 0.65,
"change": 0.55
},
"bbbp": {
"source": 0.38,
"target": 0.61,
"change": 0.23
},
"mutagenici... | 5 | train | seen | Nc1ccc(N2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c(F)c1 | bbbp+drd2+qed |
mumoinstruct:train:a273a41cbcad33e2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response sho... | <SMILES> Oc1ccc2c3c1OC1c4[nH]c5c(ccc6ccccc65)c4CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -28.47, "target": -25.29, "change": 3.18}, "qed": {"source": 0.3, "target": 0.4, "change": 0.1}, "drd2": {"source": 0.04, "target": 0.78, "change": 0.74}, "bbbp": {"source": 0.64... | bbbp+drd2+qed | CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1c4[nH]c5c(ccc6ccccc65)c4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -28.47,
"target": -25.29,
"change": 3.18
},
"qed": {
"source": 0.3,
"target": 0.4,
"change": 0.1
},
"drd2": {
"source": 0.04,
"target": 0.78,
"change": 0.74
},
"bbbp": {
"source": 0.64,
"target": 0.93,
"change": 0.29
},
"mutagenici... | 1 | train | seen | Oc1ccc2c3c1OC1c4[nH]c5c(ccc6ccccc65)c4CC4(O)C(C2)N(CC2CC2)CCC314 | bbbp+drd2+qed |
mumoinstruct:train:4d1b3ac9db824f11 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1ccc2c(c1)C(=CCn1cnc3ccccc31)c1ccccc1CO2 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES repres... | <SMILES> CN1CCN(CC=C2c3ccccc3COc3ccc(C(=O)O)cc32)CC1 </SMILES> | {"source_smiles": "O=C(O)c1ccc2c(c1)C(=CCn1cnc3ccccc31)c1ccccc1CO2", "properties": {"plogp": {"source": -1.04, "target": -2.24, "change": -1.2}, "qed": {"source": 0.55, "target": 0.91, "change": 0.36}, "drd2": {"source": 0.01, "target": 0.3, "change": 0.29}, "bbbp": {"source": 0.39, "target": 0.85, "change": 0.46}, "mu... | bbbp+drd2+qed | O=C(O)c1ccc2c(c1)C(=CCn1cnc3ccccc31)c1ccccc1CO2 | CN1CCN(CC=C2c3ccccc3COc3ccc(C(=O)O)cc32)CC1 | {
"plogp": {
"source": -1.04,
"target": -2.24,
"change": -1.2
},
"qed": {
"source": 0.55,
"target": 0.91,
"change": 0.36
},
"drd2": {
"source": 0.01,
"target": 0.3,
"change": 0.29
},
"bbbp": {
"source": 0.39,
"target": 0.85,
"change": 0.46
},
"mutagenici... | 5 | train | seen | CN1CCN(CC=C2c3ccccc3COc3ccc(C(=O)O)cc32)CC1 | bbbp+drd2+qed |
mumoinstruct:train:08b0c82d258ab535 | 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> CCN(CCCl)CCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12 </SMILES> | {"source_smiles": "COc1ccc2nc3cc(Cl)ccc3c(NCCOCCOCCNc3c4ccc(Cl)cc4nc4ccc(OC)cc34)c2c1", "properties": {"plogp": {"source": 4.33, "target": 3.03, "change": -1.3}, "qed": {"source": 0.1, "target": 0.29, "change": 0.19}, "drd2": {"source": 0.03, "target": 0.59, "change": 0.56}, "bbbp": {"source": 0.3, "target": 0.96, "cha... | bbbp+drd2+qed | COc1ccc2nc3cc(Cl)ccc3c(NCCOCCOCCNc3c4ccc(Cl)cc4nc4ccc(OC)cc34)c2c1 | CCN(CCCl)CCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12 | {
"plogp": {
"source": 4.33,
"target": 3.03,
"change": -1.3
},
"qed": {
"source": 0.1,
"target": 0.29,
"change": 0.19
},
"drd2": {
"source": 0.03,
"target": 0.59,
"change": 0.56
},
"bbbp": {
"source": 0.3,
"target": 0.96,
"change": 0.66
},
"mutagenicity"... | 2 | train | seen | CCN(CCCl)CCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12 | bbbp+drd2+qed |
mumoinstruct:train:0e36f204e9ed41f9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCC(NN4CCNCC4)C3)c(F)cc2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES r... | <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(C4CC4)CC3)c(F)cc2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cn(C2CC2)c2cc(N3CCC(NN4CCNCC4)C3)c(F)cc2c1=O", "properties": {"plogp": {"source": -1.16, "target": 0.9, "change": 2.06}, "qed": {"source": 0.68, "target": 0.89, "change": 0.21}, "drd2": {"source": 0.05, "target": 0.47, "change": 0.42}, "bbbp": {"source": 0.19, "target": 0.55, "change": 0.36},... | bbbp+drd2+qed | O=C(O)c1cn(C2CC2)c2cc(N3CCC(NN4CCNCC4)C3)c(F)cc2c1=O | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C4CC4)CC3)c(F)cc2c1=O | {
"plogp": {
"source": -1.16,
"target": 0.9,
"change": 2.06
},
"qed": {
"source": 0.68,
"target": 0.89,
"change": 0.21
},
"drd2": {
"source": 0.05,
"target": 0.47,
"change": 0.42
},
"bbbp": {
"source": 0.19,
"target": 0.55,
"change": 0.36
},
"mutagenicit... | 0 | train | seen | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C4CC4)CC3)c(F)cc2c1=O | bbbp+drd2+qed |
mumoinstruct:train:1a9dd8115efba4e0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN5CC[N+](C)(C)CC5)c4)ccc3F)c2)CCN1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain... | <SMILES> CC1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(C#N)c4)ccc3F)c2)CCN1 </SMILES> | {"source_smiles": "CC1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN5CC[N+](C)(C)CC5)c4)ccc3F)c2)CCN1", "properties": {"plogp": {"source": 1.07, "target": 1.6, "change": 0.53}, "qed": {"source": 0.42, "target": 0.6, "change": 0.18}, "drd2": {"source": 0.18, "target": 0.53, "change": 0.35}, "bbbp": {"source": 0.37, "target": 0.81, "... | bbbp+drd2+qed | CC1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN5CC[N+](C)(C)CC5)c4)ccc3F)c2)CCN1 | CC1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(C#N)c4)ccc3F)c2)CCN1 | {
"plogp": {
"source": 1.07,
"target": 1.6,
"change": 0.53
},
"qed": {
"source": 0.42,
"target": 0.6,
"change": 0.18
},
"drd2": {
"source": 0.18,
"target": 0.53,
"change": 0.35
},
"bbbp": {
"source": 0.37,
"target": 0.81,
"change": 0.44
},
"mutagenicity"... | 0 | train | seen | CC1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(C#N)c4)ccc3F)c2)CCN1 | bbbp+drd2+qed |
mumoinstruct:train:45ee60503d2bdae4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(C(=O)COc2ccc(OCCNCC(O)COc3ccccc3)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES repres... | <SMILES> OC(CNCCOc1ccccc1)COc1ccccc1 </SMILES> | {"source_smiles": "CN1CCN(C(=O)COc2ccc(OCCNCC(O)COc3ccccc3)cc2)CC1", "properties": {"plogp": {"source": -0.11, "target": 1.01, "change": 1.12}, "qed": {"source": 0.48, "target": 0.69, "change": 0.21}, "drd2": {"source": 0.08, "target": 0.3, "change": 0.22}, "bbbp": {"source": 0.3, "target": 0.52, "change": 0.22}, "muta... | bbbp+drd2+qed | CN1CCN(C(=O)COc2ccc(OCCNCC(O)COc3ccccc3)cc2)CC1 | OC(CNCCOc1ccccc1)COc1ccccc1 | {
"plogp": {
"source": -0.11,
"target": 1.01,
"change": 1.12
},
"qed": {
"source": 0.48,
"target": 0.69,
"change": 0.21
},
"drd2": {
"source": 0.08,
"target": 0.3,
"change": 0.22
},
"bbbp": {
"source": 0.3,
"target": 0.52,
"change": 0.22
},
"mutagenicity... | 1 | train | seen | OC(CNCCOc1ccccc1)COc1ccccc1 | bbbp+drd2+qed |
mumoinstruct:train:5bc93c686d1bc79f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(S(=O)(=O)c4c(Cl)cc(Cl)cc4Cl)CC3)c(F)cc2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only conta... | <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccccc4)CC3)c(F)cc2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cn(C2CC2)c2cc(N3CCN(S(=O)(=O)c4c(Cl)cc(Cl)cc4Cl)CC3)c(F)cc2c1=O", "properties": {"plogp": {"source": 2.12, "target": 1.82, "change": -0.3}, "qed": {"source": 0.48, "target": 0.68, "change": 0.2}, "drd2": {"source": 0.03, "target": 0.96, "change": 0.93}, "bbbp": {"source": 0.38, "target": 0.64... | bbbp+drd2+qed | O=C(O)c1cn(C2CC2)c2cc(N3CCN(S(=O)(=O)c4c(Cl)cc(Cl)cc4Cl)CC3)c(F)cc2c1=O | O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccccc4)CC3)c(F)cc2c1=O | {
"plogp": {
"source": 2.12,
"target": 1.82,
"change": -0.3
},
"qed": {
"source": 0.48,
"target": 0.68,
"change": 0.2
},
"drd2": {
"source": 0.03,
"target": 0.96,
"change": 0.93
},
"bbbp": {
"source": 0.38,
"target": 0.64,
"change": 0.26
},
"mutagenicity... | 4 | train | seen | O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccccc4)CC3)c(F)cc2c1=O | bbbp+drd2+qed |
mumoinstruct:train:612f09dde1a1f991 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> c1ccc(CCNCCOc2ccc(OCc3ccccc3)cc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES representation of... | <SMILES> Clc1ccc(OCCNCCc2ccccc2)cc1 </SMILES> | {"source_smiles": "c1ccc(CCNCCOc2ccc(OCc3ccccc3)cc2)cc1", "properties": {"plogp": {"source": 3.26, "target": 2.76, "change": -0.5}, "qed": {"source": 0.55, "target": 0.78, "change": 0.23}, "drd2": {"source": 0.02, "target": 0.73, "change": 0.71}, "bbbp": {"source": 0.53, "target": 0.85, "change": 0.32}, "mutagenicity":... | bbbp+drd2+qed | c1ccc(CCNCCOc2ccc(OCc3ccccc3)cc2)cc1 | Clc1ccc(OCCNCCc2ccccc2)cc1 | {
"plogp": {
"source": 3.26,
"target": 2.76,
"change": -0.5
},
"qed": {
"source": 0.55,
"target": 0.78,
"change": 0.23
},
"drd2": {
"source": 0.02,
"target": 0.73,
"change": 0.71
},
"bbbp": {
"source": 0.53,
"target": 0.85,
"change": 0.32
},
"mutagenicit... | 0 | train | seen | Clc1ccc(OCCNCCc2ccccc2)cc1 | bbbp+drd2+qed |
mumoinstruct:train:8e3e51853f76b1de | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccccc1SCC(CNC1COc2ccccc2SC1)OC(=O)c1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES represe... | <SMILES> COc1ccccc1SCC(CNC1COc2ccccc2SC1)OC(C)=O </SMILES> | {"source_smiles": "COc1ccccc1SCC(CNC1COc2ccccc2SC1)OC(=O)c1ccccc1", "properties": {"plogp": {"source": -1.86, "target": -2.88, "change": -1.02}, "qed": {"source": 0.33, "target": 0.51, "change": 0.18}, "drd2": {"source": 0.03, "target": 0.26, "change": 0.23}, "bbbp": {"source": 0.53, "target": 0.8, "change": 0.27}, "mu... | bbbp+drd2+qed | COc1ccccc1SCC(CNC1COc2ccccc2SC1)OC(=O)c1ccccc1 | COc1ccccc1SCC(CNC1COc2ccccc2SC1)OC(C)=O | {
"plogp": {
"source": -1.86,
"target": -2.88,
"change": -1.02
},
"qed": {
"source": 0.33,
"target": 0.51,
"change": 0.18
},
"drd2": {
"source": 0.03,
"target": 0.26,
"change": 0.23
},
"bbbp": {
"source": 0.53,
"target": 0.8,
"change": 0.27
},
"mutagenic... | 5 | train | seen | COc1ccccc1SCC(CNC1COc2ccccc2SC1)OC(C)=O | bbbp+drd2+qed |
mumoinstruct:train:0a11e8b3abfbecb4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(NC(=O)C2NC(CC(C)(C)C)C3(C(=O)Nc4cc(Cl)ccc43)C2c2cccc(Cl)c2F)ccc1C(=O)O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only... | <SMILES> CC(C)(C)CC1NC(C(=O)NC2CCN(CCO)CC2)C(c2cccc(Cl)c2F)C12C(=O)Nc1cc(Cl)ccc12 </SMILES> | {"source_smiles": "COc1cc(NC(=O)C2NC(CC(C)(C)C)C3(C(=O)Nc4cc(Cl)ccc43)C2c2cccc(Cl)c2F)ccc1C(=O)O", "properties": {"plogp": {"source": 1.13, "target": -0.2, "change": -1.33}, "qed": {"source": 0.26, "target": 0.4, "change": 0.14}, "drd2": {"source": 0.02, "target": 0.26, "change": 0.24}, "bbbp": {"source": 0.15, "target... | bbbp+drd2+qed | COc1cc(NC(=O)C2NC(CC(C)(C)C)C3(C(=O)Nc4cc(Cl)ccc43)C2c2cccc(Cl)c2F)ccc1C(=O)O | CC(C)(C)CC1NC(C(=O)NC2CCN(CCO)CC2)C(c2cccc(Cl)c2F)C12C(=O)Nc1cc(Cl)ccc12 | {
"plogp": {
"source": 1.13,
"target": -0.2,
"change": -1.33
},
"qed": {
"source": 0.26,
"target": 0.4,
"change": 0.14
},
"drd2": {
"source": 0.02,
"target": 0.26,
"change": 0.24
},
"bbbp": {
"source": 0.15,
"target": 0.75,
"change": 0.6
},
"mutagenicity... | 5 | train | seen | CC(C)(C)CC1NC(C(=O)NC2CCN(CCO)CC2)C(c2cccc(Cl)c2F)C12C(=O)Nc1cc(Cl)ccc12 | bbbp+drd2+qed |
mumoinstruct:train:08060e27eaec8e1c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(=NCc1cccc(O)c1)Nc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only... | <SMILES> CN(C)CCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES> | {"source_smiles": "NC(=NCc1cccc(O)c1)Nc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5", "properties": {"plogp": {"source": -18.97, "target": -19.1, "change": -0.13}, "qed": {"source": 0.15, "target": 0.51, "change": 0.36}, "drd2": {"source": 0.29, "target": 0.79, "change": 0.5}, "bbbp": {"source": 0.69, "tar... | bbbp+drd2+qed | NC(=NCc1cccc(O)c1)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": -18.97,
"target": -19.1,
"change": -0.13
},
"qed": {
"source": 0.15,
"target": 0.51,
"change": 0.36
},
"drd2": {
"source": 0.29,
"target": 0.79,
"change": 0.5
},
"bbbp": {
"source": 0.69,
"target": 0.94,
"change": 0.25
},
"mutageni... | 1 | train | seen | CN(C)CCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | bbbp+drd2+qed |
mumoinstruct:train:c2e3035e7b644947 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(c4c(F)c(F)nc(F)c4F)CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a vali... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(c4c(F)c(F)nc(F)c4F)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -0.07, "target": 0.58, "change": 0.65}, "qed": {"source": 0.52, "target": 0.66, "change": 0.14}, "drd2": {"source": 0.05, "target": 0.51, "change": 0.46}, "bbbp": {"source": 0.39, "target": 0.71, "chan... | bbbp+drd2+qed | CC(=O)NCC1CN(c2ccc(N3CCN(c4c(F)c(F)nc(F)c4F)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -0.07,
"target": 0.58,
"change": 0.65
},
"qed": {
"source": 0.52,
"target": 0.66,
"change": 0.14
},
"drd2": {
"source": 0.05,
"target": 0.51,
"change": 0.46
},
"bbbp": {
"source": 0.39,
"target": 0.71,
"change": 0.32
},
"mutagenici... | 0 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 | bbbp+drd2+qed |
mumoinstruct:train:776290e3ffb230e4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2nc3cc(Cl)ccc3c(NCCCNCCCNc3c4ccccc4nc4ccccc34)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMI... | <SMILES> COc1ccc2nc3cc(Cl)ccc3c(NCCCNCCCl)c2c1 </SMILES> | {"source_smiles": "COc1ccc2nc3cc(Cl)ccc3c(NCCCNCCCNc3c4ccccc4nc4ccccc34)c2c1", "properties": {"plogp": {"source": 4.36, "target": 2.59, "change": -1.77}, "qed": {"source": 0.11, "target": 0.34, "change": 0.23}, "drd2": {"source": 0.03, "target": 0.38, "change": 0.35}, "bbbp": {"source": 0.63, "target": 0.93, "change": ... | bbbp+drd2+qed | COc1ccc2nc3cc(Cl)ccc3c(NCCCNCCCNc3c4ccccc4nc4ccccc34)c2c1 | COc1ccc2nc3cc(Cl)ccc3c(NCCCNCCCl)c2c1 | {
"plogp": {
"source": 4.36,
"target": 2.59,
"change": -1.77
},
"qed": {
"source": 0.11,
"target": 0.34,
"change": 0.23
},
"drd2": {
"source": 0.03,
"target": 0.38,
"change": 0.35
},
"bbbp": {
"source": 0.63,
"target": 0.93,
"change": 0.3
},
"mutagenicit... | 1 | train | seen | COc1ccc2nc3cc(Cl)ccc3c(NCCCNCCCl)c2c1 | bbbp+drd2+qed |
mumoinstruct:train:5ac927e57b6eab71 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(S(=O)(=O)c4ccccc4N)CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a vali... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(CC=Cc4ccco4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(S(=O)(=O)c4ccccc4N)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -0.48, "target": 0.28, "change": 0.76}, "qed": {"source": 0.59, "target": 0.71, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.48, "change": 0.48}, "bbbp": {"source": 0.48, "target": 0.68, "chang... | bbbp+drd2+qed | CC(=O)NCC1CN(c2ccc(N3CCN(S(=O)(=O)c4ccccc4N)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCN(CC=Cc4ccco4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -0.48,
"target": 0.28,
"change": 0.76
},
"qed": {
"source": 0.59,
"target": 0.71,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0.48,
"change": 0.48
},
"bbbp": {
"source": 0.48,
"target": 0.68,
"change": 0.2
},
"mutagenicity":... | 1 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCN(CC=Cc4ccco4)CC3)c(F)c2)C(=O)O1 | bbbp+drd2+qed |
mumoinstruct:train:cdd30afcd8fe981b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1ccc(OCc3ccccc3)cc1)CC2 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMIL... | <SMILES> COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1cccn1C)CC2 </SMILES> | {"source_smiles": "COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1ccc(OCc3ccccc3)cc1)CC2", "properties": {"plogp": {"source": -0.93, "target": -2.76, "change": -1.83}, "qed": {"source": 0.36, "target": 0.65, "change": 0.29}, "drd2": {"source": 0.09, "target": 0.35, "change": 0.26}, "bbbp": {"source": 0.65, "target": 0.93, "change":... | bbbp+drd2+qed | COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1ccc(OCc3ccccc3)cc1)CC2 | COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1cccn1C)CC2 | {
"plogp": {
"source": -0.93,
"target": -2.76,
"change": -1.83
},
"qed": {
"source": 0.36,
"target": 0.65,
"change": 0.29
},
"drd2": {
"source": 0.09,
"target": 0.35,
"change": 0.26
},
"bbbp": {
"source": 0.65,
"target": 0.93,
"change": 0.28
},
"mutageni... | 0 | train | seen | COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1cccn1C)CC2 | bbbp+drd2+qed |
mumoinstruct:train:24676cced1be4a6b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2c(Oc3ccc(NS(=O)(=O)c4cccc(-c5ccoc5)c4)cc3F)ccnc2cc1OCCCN1CCOCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contai... | <SMILES> COc1cc2c(Oc3ccc(N)cc3F)ccnc2cc1OCCCN1CCOCC1 </SMILES> | {"source_smiles": "COc1cc2c(Oc3ccc(NS(=O)(=O)c4cccc(-c5ccoc5)c4)cc3F)ccnc2cc1OCCCN1CCOCC1", "properties": {"plogp": {"source": 3.13, "target": 1.95, "change": -1.18}, "qed": {"source": 0.16, "target": 0.43, "change": 0.27}, "drd2": {"source": 0.04, "target": 0.45, "change": 0.41}, "bbbp": {"source": 0.7, "target": 0.94... | bbbp+drd2+qed | COc1cc2c(Oc3ccc(NS(=O)(=O)c4cccc(-c5ccoc5)c4)cc3F)ccnc2cc1OCCCN1CCOCC1 | COc1cc2c(Oc3ccc(N)cc3F)ccnc2cc1OCCCN1CCOCC1 | {
"plogp": {
"source": 3.13,
"target": 1.95,
"change": -1.18
},
"qed": {
"source": 0.16,
"target": 0.43,
"change": 0.27
},
"drd2": {
"source": 0.04,
"target": 0.45,
"change": 0.41
},
"bbbp": {
"source": 0.7,
"target": 0.94,
"change": 0.24
},
"mutagenicit... | 1 | train | seen | COc1cc2c(Oc3ccc(N)cc3F)ccnc2cc1OCCCN1CCOCC1 | bbbp+drd2+qed |
mumoinstruct:train:ae5e77d3b863bc08 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(OCC2CNCCC2c2ccc(F)cc2)ccc1OC1OC(C(=O)O)C(O)C(O)C1O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMI... | <SMILES> COc1cc(OCC2CNCCC2c2ccc(F)cc2)ccc1O </SMILES> | {"source_smiles": "COc1cc(OCC2CNCCC2c2ccc(F)cc2)ccc1OC1OC(C(=O)O)C(O)C(O)C1O", "properties": {"plogp": {"source": -2.14, "target": 0.92, "change": 3.06}, "qed": {"source": 0.35, "target": 0.88, "change": 0.53}, "drd2": {"source": 0.04, "target": 0.67, "change": 0.63}, "bbbp": {"source": 0.37, "target": 0.93, "change": ... | bbbp+drd2+qed | COc1cc(OCC2CNCCC2c2ccc(F)cc2)ccc1OC1OC(C(=O)O)C(O)C(O)C1O | COc1cc(OCC2CNCCC2c2ccc(F)cc2)ccc1O | {
"plogp": {
"source": -2.14,
"target": 0.92,
"change": 3.06
},
"qed": {
"source": 0.35,
"target": 0.88,
"change": 0.53
},
"drd2": {
"source": 0.04,
"target": 0.67,
"change": 0.63
},
"bbbp": {
"source": 0.37,
"target": 0.93,
"change": 0.56
},
"mutagenici... | 1 | train | seen | COc1cc(OCC2CNCCC2c2ccc(F)cc2)ccc1O | bbbp+drd2+qed |
mumoinstruct:train:3dd67073901081f8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cccc([N+]2(c3ccccc3)CCN(CC(O)COc3ccccc3C(=O)CCc3ccc(F)cc3)CC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a... | <SMILES> COc1ccc(N2CCN(CC(O)COc3ccccc3C(=O)CCc3ccc(F)cc3)CC2)cc1 </SMILES> | {"source_smiles": "Cc1cccc([N+]2(c3ccccc3)CCN(CC(O)COc3ccccc3C(=O)CCc3ccc(F)cc3)CC2)c1", "properties": {"plogp": {"source": 2.41, "target": 1.89, "change": -0.52}, "qed": {"source": 0.17, "target": 0.4, "change": 0.23}, "drd2": {"source": 0.19, "target": 0.68, "change": 0.49}, "bbbp": {"source": 0.28, "target": 0.61, "... | bbbp+drd2+qed | Cc1cccc([N+]2(c3ccccc3)CCN(CC(O)COc3ccccc3C(=O)CCc3ccc(F)cc3)CC2)c1 | COc1ccc(N2CCN(CC(O)COc3ccccc3C(=O)CCc3ccc(F)cc3)CC2)cc1 | {
"plogp": {
"source": 2.41,
"target": 1.89,
"change": -0.52
},
"qed": {
"source": 0.17,
"target": 0.4,
"change": 0.23
},
"drd2": {
"source": 0.19,
"target": 0.68,
"change": 0.49
},
"bbbp": {
"source": 0.28,
"target": 0.61,
"change": 0.33
},
"mutagenicit... | 5 | train | seen | COc1ccc(N2CCN(CC(O)COc3ccccc3C(=O)CCc3ccc(F)cc3)CC2)cc1 | bbbp+drd2+qed |
mumoinstruct:train:934ee4a27ed0c9ff | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOc1ccc(CNC(=O)c2oc3c(c2C)-c2nn(Cc4cccc(Cl)c4)cc2CC3)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMI... | <SMILES> Cc1c(C(=O)NCCN(C)C)oc2c1-c1nn(Cc3cccc(Cl)c3)cc1CC2 </SMILES> | {"source_smiles": "CCOc1ccc(CNC(=O)c2oc3c(c2C)-c2nn(Cc4cccc(Cl)c4)cc2CC3)cc1", "properties": {"plogp": {"source": 2.91, "target": 1.36, "change": -1.55}, "qed": {"source": 0.38, "target": 0.67, "change": 0.29}, "drd2": {"source": 0.0, "target": 0.27, "change": 0.27}, "bbbp": {"source": 0.54, "target": 0.95, "change": 0... | bbbp+drd2+qed | CCOc1ccc(CNC(=O)c2oc3c(c2C)-c2nn(Cc4cccc(Cl)c4)cc2CC3)cc1 | Cc1c(C(=O)NCCN(C)C)oc2c1-c1nn(Cc3cccc(Cl)c3)cc1CC2 | {
"plogp": {
"source": 2.91,
"target": 1.36,
"change": -1.55
},
"qed": {
"source": 0.38,
"target": 0.67,
"change": 0.29
},
"drd2": {
"source": 0,
"target": 0.27,
"change": 0.27
},
"bbbp": {
"source": 0.54,
"target": 0.95,
"change": 0.41
},
"mutagenicity"... | 1 | train | seen | Cc1c(C(=O)NCCN(C)C)oc2c1-c1nn(Cc3cccc(Cl)c3)cc1CC2 | bbbp+drd2+qed |
mumoinstruct:train:62bdf94385ccaffc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2nc3cc(Cl)ccc3c(NCCCNCCCNc3c4ccc(Cl)cc4nc4ccc(OC)cc34)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a v... | <SMILES> CCN(CCCl)CCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12 </SMILES> | {"source_smiles": "COc1ccc2nc3cc(Cl)ccc3c(NCCCNCCCNc3c4ccc(Cl)cc4nc4ccc(OC)cc34)c2c1", "properties": {"plogp": {"source": 4.62, "target": 3.03, "change": -1.59}, "qed": {"source": 0.09, "target": 0.29, "change": 0.2}, "drd2": {"source": 0.03, "target": 0.59, "change": 0.56}, "bbbp": {"source": 0.37, "target": 0.96, "ch... | bbbp+drd2+qed | COc1ccc2nc3cc(Cl)ccc3c(NCCCNCCCNc3c4ccc(Cl)cc4nc4ccc(OC)cc34)c2c1 | CCN(CCCl)CCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12 | {
"plogp": {
"source": 4.62,
"target": 3.03,
"change": -1.59
},
"qed": {
"source": 0.09,
"target": 0.29,
"change": 0.2
},
"drd2": {
"source": 0.03,
"target": 0.59,
"change": 0.56
},
"bbbp": {
"source": 0.37,
"target": 0.96,
"change": 0.59
},
"mutagenicit... | 2 | train | seen | CCN(CCCl)CCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12 | bbbp+drd2+qed |
mumoinstruct:train:6043b0d3c18949c6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(S(N)(=O)=O)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES repre... | <SMILES> COc1ccc(Cl)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 </SMILES> | {"source_smiles": "COc1ccc(S(N)(=O)=O)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1", "properties": {"plogp": {"source": -0.27, "target": 1.34, "change": 1.61}, "qed": {"source": 0.69, "target": 0.84, "change": 0.15}, "drd2": {"source": 0.02, "target": 0.62, "change": 0.6}, "bbbp": {"source": 0.68, "target": 0.94, "change": 0.26}, "mu... | bbbp+drd2+qed | COc1ccc(S(N)(=O)=O)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 | COc1ccc(Cl)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 | {
"plogp": {
"source": -0.27,
"target": 1.34,
"change": 1.61
},
"qed": {
"source": 0.69,
"target": 0.84,
"change": 0.15
},
"drd2": {
"source": 0.02,
"target": 0.62,
"change": 0.6
},
"bbbp": {
"source": 0.68,
"target": 0.94,
"change": 0.26
},
"mutagenicit... | 5 | train | seen | COc1ccc(Cl)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 | bbbp+drd2+qed |
mumoinstruct:train:5e0cc55aa63c9a98 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> [NH3+]C1CCc2[nH]c3ccc(O)cc3c2C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES representation of the ... | <SMILES> CN(C)C1CCc2[nH]c3ccc(O)cc3c2C1 </SMILES> | {"source_smiles": "[NH3+]C1CCc2[nH]c3ccc(O)cc3c2C1", "properties": {"plogp": {"source": -1.61, "target": 0.24, "change": 1.85}, "qed": {"source": 0.59, "target": 0.79, "change": 0.2}, "drd2": {"source": 0.45, "target": 0.95, "change": 0.5}, "bbbp": {"source": 0.64, "target": 0.96, "change": 0.32}, "mutagenicity": {"sou... | bbbp+drd2+qed | [NH3+]C1CCc2[nH]c3ccc(O)cc3c2C1 | CN(C)C1CCc2[nH]c3ccc(O)cc3c2C1 | {
"plogp": {
"source": -1.61,
"target": 0.24,
"change": 1.85
},
"qed": {
"source": 0.59,
"target": 0.79,
"change": 0.2
},
"drd2": {
"source": 0.45,
"target": 0.95,
"change": 0.5
},
"bbbp": {
"source": 0.64,
"target": 0.96,
"change": 0.32
},
"mutagenicity... | 1 | train | seen | CN(C)C1CCc2[nH]c3ccc(O)cc3c2C1 | bbbp+drd2+qed |
mumoinstruct:train:1f2970435d294255 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(CC(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid... | <SMILES> Oc1ccc2c3c1OC1C(Br)CCC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "COc1ccc(CC(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)cc1", "properties": {"plogp": {"source": -19.64, "target": -26.94, "change": -7.3}, "qed": {"source": 0.58, "target": 0.74, "change": 0.16}, "drd2": {"source": 0.16, "target": 0.88, "change": 0.72}, "bbbp": {"source": 0.7, "target": 0.98, "cha... | bbbp+drd2+qed | COc1ccc(CC(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)cc1 | Oc1ccc2c3c1OC1C(Br)CCC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -19.64,
"target": -26.94,
"change": -7.3
},
"qed": {
"source": 0.58,
"target": 0.74,
"change": 0.16
},
"drd2": {
"source": 0.16,
"target": 0.88,
"change": 0.72
},
"bbbp": {
"source": 0.7,
"target": 0.98,
"change": 0.28
},
"mutageni... | 4 | train | seen | Oc1ccc2c3c1OC1C(Br)CCC4(O)C(C2)N(CC2CC2)CCC314 | bbbp+drd2+qed |
mumoinstruct:train:7dcf370229bdd34d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(OC)cc(-n2c(C)nc(C(=O)NCCCN3CCN(c4cccc(C)c4C)CC3)c2C)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid... | <SMILES> Cc1cccc(N2CCN(CCCNC(=O)c3nc(C)n(-c4ccccc4)c3C)CC2)c1C </SMILES> | {"source_smiles": "COc1cc(OC)cc(-n2c(C)nc(C(=O)NCCCN3CCN(c4cccc(C)c4C)CC3)c2C)c1", "properties": {"plogp": {"source": 1.9, "target": 2.16, "change": 0.26}, "qed": {"source": 0.44, "target": 0.56, "change": 0.12}, "drd2": {"source": 0.18, "target": 0.55, "change": 0.37}, "bbbp": {"source": 0.63, "target": 0.93, "change"... | bbbp+drd2+qed | COc1cc(OC)cc(-n2c(C)nc(C(=O)NCCCN3CCN(c4cccc(C)c4C)CC3)c2C)c1 | Cc1cccc(N2CCN(CCCNC(=O)c3nc(C)n(-c4ccccc4)c3C)CC2)c1C | {
"plogp": {
"source": 1.9,
"target": 2.16,
"change": 0.26
},
"qed": {
"source": 0.44,
"target": 0.56,
"change": 0.12
},
"drd2": {
"source": 0.18,
"target": 0.55,
"change": 0.37
},
"bbbp": {
"source": 0.63,
"target": 0.93,
"change": 0.3
},
"mutagenicity"... | 1 | train | seen | Cc1cccc(N2CCN(CCCNC(=O)c3nc(C)n(-c4ccccc4)c3C)CC2)c1C | bbbp+drd2+qed |
mumoinstruct:train:0398c135630e130e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCN(c2cccnc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a val... | <SMILES> CC(C)CN1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 </SMILES> | {"source_smiles": "O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCN(c2cccnc2)CC1", "properties": {"plogp": {"source": 1.51, "target": 1.56, "change": 0.05}, "qed": {"source": 0.46, "target": 0.6, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.39, "change": 0.38}, "bbbp": {"source": 0.61, "target": 0.88, "chang... | bbbp+drd2+qed | O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCN(c2cccnc2)CC1 | CC(C)CN1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 | {
"plogp": {
"source": 1.51,
"target": 1.56,
"change": 0.05
},
"qed": {
"source": 0.46,
"target": 0.6,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0.39,
"change": 0.38
},
"bbbp": {
"source": 0.61,
"target": 0.88,
"change": 0.27
},
"mutagenicity... | 0 | train | seen | CC(C)CN1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 | bbbp+drd2+qed |
mumoinstruct:train:6d5d1166c8cdccf2 | 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)c1ccc2ccccc2c1 </SMILES> | {"source_smiles": "O=Cc1cc2ccc(C(=O)NC3CCC4(O)C5Cc6ccc(O)c7c6C4(CCN5CC4CC4)C3O7)cc2cc1C=O", "properties": {"plogp": {"source": -19.51, "target": -18.78, "change": 0.73}, "qed": {"source": 0.4, "target": 0.51, "change": 0.11}, "drd2": {"source": 0.09, "target": 0.5, "change": 0.41}, "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)c1ccc2ccccc2c1 | {
"plogp": {
"source": -19.51,
"target": -18.78,
"change": 0.73
},
"qed": {
"source": 0.4,
"target": 0.51,
"change": 0.11
},
"drd2": {
"source": 0.09,
"target": 0.5,
"change": 0.41
},
"bbbp": {
"source": 0.54,
"target": 0.79,
"change": 0.25
},
"mutagenic... | 0 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccc2ccccc2c1 | bbbp+drd2+qed |
mumoinstruct:train:7d350f6f1c2095be | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(Nc4ccc(C(C)(C)N)cc4)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(N4CCN(C)CC4)c3c2)cc(Cl)c1O </SMILES> | {"source_smiles": "COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(Nc4ccc(C(C)(C)N)cc4)c3c2)cc(Cl)c1O", "properties": {"plogp": {"source": 3.65, "target": 2.28, "change": -1.37}, "qed": {"source": 0.24, "target": 0.57, "change": 0.33}, "drd2": {"source": 0.01, "target": 0.64, "change": 0.63}, "bbbp": {"source": 0.43, "target": 0.88, "c... | bbbp+drd2+qed | COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(Nc4ccc(C(C)(C)N)cc4)c3c2)cc(Cl)c1O | COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(N4CCN(C)CC4)c3c2)cc(Cl)c1O | {
"plogp": {
"source": 3.65,
"target": 2.28,
"change": -1.37
},
"qed": {
"source": 0.24,
"target": 0.57,
"change": 0.33
},
"drd2": {
"source": 0.01,
"target": 0.64,
"change": 0.63
},
"bbbp": {
"source": 0.43,
"target": 0.88,
"change": 0.45
},
"mutagenici... | 4 | train | seen | COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(N4CCN(C)CC4)c3c2)cc(Cl)c1O | bbbp+drd2+qed |
mumoinstruct:train:b206e669fd480dbc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc(N2CCN(CCCc3cn[nH]c3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES representa... | <SMILES> Fc1ccc(N2CCN(CCCc3cn[nH]c3)CC2)cc1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc(N2CCN(CCCc3cn[nH]c3)CC2)cc1", "properties": {"plogp": {"source": -0.03, "target": 1.18, "change": 1.21}, "qed": {"source": 0.8, "target": 0.92, "change": 0.12}, "drd2": {"source": 0.26, "target": 0.69, "change": 0.43}, "bbbp": {"source": 0.54, "target": 0.93, "change": 0.39}, "mutagen... | bbbp+drd2+qed | NS(=O)(=O)c1ccc(N2CCN(CCCc3cn[nH]c3)CC2)cc1 | Fc1ccc(N2CCN(CCCc3cn[nH]c3)CC2)cc1 | {
"plogp": {
"source": -0.03,
"target": 1.18,
"change": 1.21
},
"qed": {
"source": 0.8,
"target": 0.92,
"change": 0.12
},
"drd2": {
"source": 0.26,
"target": 0.69,
"change": 0.43
},
"bbbp": {
"source": 0.54,
"target": 0.93,
"change": 0.39
},
"mutagenicit... | 4 | train | seen | Fc1ccc(N2CCN(CCCc3cn[nH]c3)CC2)cc1 | bbbp+drd2+qed |
mumoinstruct:train:ec926f036c4edd6f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(Nc4ccc(N5CCNCC5)cn4)c3c2)cc(Cl)c1O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a v... | <SMILES> COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(N4CCN(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": 2.28, "change": -0.22}, "qed": {"source": 0.27, "target": 0.57, "change": 0.3}, "drd2": {"source": 0.05, "target": 0.64, "change": 0.59}, "bbbp": {"source": 0.39, "target": 0.88, "cha... | bbbp+drd2+qed | COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(Nc4ccc(N5CCNCC5)cn4)c3c2)cc(Cl)c1O | COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(N4CCN(C)CC4)c3c2)cc(Cl)c1O | {
"plogp": {
"source": 2.5,
"target": 2.28,
"change": -0.22
},
"qed": {
"source": 0.27,
"target": 0.57,
"change": 0.3
},
"drd2": {
"source": 0.05,
"target": 0.64,
"change": 0.59
},
"bbbp": {
"source": 0.39,
"target": 0.88,
"change": 0.49
},
"mutagenicity... | 0 | train | seen | COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(N4CCN(C)CC4)c3c2)cc(Cl)c1O | bbbp+drd2+qed |
mumoinstruct:train:ffdbdfed3ab909d2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cn4nc(-c5ccccc5O)n(-c5ccccc5)c4=S)CC3)c(F)cc2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only... | <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccccc4)CC3)c(F)cc2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cn4nc(-c5ccccc5O)n(-c5ccccc5)c4=S)CC3)c(F)cc2c1=O", "properties": {"plogp": {"source": 2.08, "target": 1.82, "change": -0.26}, "qed": {"source": 0.25, "target": 0.68, "change": 0.43}, "drd2": {"source": 0.08, "target": 0.96, "change": 0.88}, "bbbp": {"source": 0.32, "targe... | bbbp+drd2+qed | O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cn4nc(-c5ccccc5O)n(-c5ccccc5)c4=S)CC3)c(F)cc2c1=O | O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccccc4)CC3)c(F)cc2c1=O | {
"plogp": {
"source": 2.08,
"target": 1.82,
"change": -0.26
},
"qed": {
"source": 0.25,
"target": 0.68,
"change": 0.43
},
"drd2": {
"source": 0.08,
"target": 0.96,
"change": 0.88
},
"bbbp": {
"source": 0.32,
"target": 0.64,
"change": 0.32
},
"mutagenici... | 2 | train | seen | O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccccc4)CC3)c(F)cc2c1=O | bbbp+drd2+qed |
mumoinstruct:train:ec2e8d9507650b2b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCN(CC)CCCn1c(C)cc2c(c1=O)C(c1cc(OC)c(OC)cc1OC)C(C#N)=C(N)O2 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid ... | <SMILES> CCN(CC)CCCn1c(C)cc2c(c1=O)C(c1cccc(Cl)c1)C(C#N)=C(N)O2 </SMILES> | {"source_smiles": "CCN(CC)CCCn1c(C)cc2c(c1=O)C(c1cc(OC)c(OC)cc1OC)C(C#N)=C(N)O2", "properties": {"plogp": {"source": 0.45, "target": 1.01, "change": 0.56}, "qed": {"source": 0.55, "target": 0.73, "change": 0.18}, "drd2": {"source": 0.01, "target": 0.3, "change": 0.29}, "bbbp": {"source": 0.48, "target": 0.72, "change":... | bbbp+drd2+qed | CCN(CC)CCCn1c(C)cc2c(c1=O)C(c1cc(OC)c(OC)cc1OC)C(C#N)=C(N)O2 | CCN(CC)CCCn1c(C)cc2c(c1=O)C(c1cccc(Cl)c1)C(C#N)=C(N)O2 | {
"plogp": {
"source": 0.45,
"target": 1.01,
"change": 0.56
},
"qed": {
"source": 0.55,
"target": 0.73,
"change": 0.18
},
"drd2": {
"source": 0.01,
"target": 0.3,
"change": 0.29
},
"bbbp": {
"source": 0.48,
"target": 0.72,
"change": 0.24
},
"mutagenicity... | 0 | train | seen | CCN(CC)CCCn1c(C)cc2c(c1=O)C(c1cccc(Cl)c1)C(C#N)=C(N)O2 | bbbp+drd2+qed |
mumoinstruct:train:4ae33fe85fe851d2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)NCCC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(O)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMI... | <SMILES> CN1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(O)c1 </SMILES> | {"source_smiles": "CS(=O)(=O)NCCC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(O)c1", "properties": {"plogp": {"source": 0.61, "target": 1.63, "change": 1.02}, "qed": {"source": 0.56, "target": 0.71, "change": 0.15}, "drd2": {"source": 0.01, "target": 0.54, "change": 0.53}, "bbbp": {"source": 0.3, "target": 0.88, "change": 0.... | bbbp+drd2+qed | CS(=O)(=O)NCCC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(O)c1 | CN1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(O)c1 | {
"plogp": {
"source": 0.61,
"target": 1.63,
"change": 1.02
},
"qed": {
"source": 0.56,
"target": 0.71,
"change": 0.15
},
"drd2": {
"source": 0.01,
"target": 0.54,
"change": 0.53
},
"bbbp": {
"source": 0.3,
"target": 0.88,
"change": 0.58
},
"mutagenicity... | 1 | train | seen | CN1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(O)c1 | bbbp+drd2+qed |
mumoinstruct:train:015029e9101da230 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(OCc1ccccc1)Oc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a va... | <SMILES> CN(C)CCN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 </SMILES> | {"source_smiles": "O=C(OCc1ccccc1)Oc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1", "properties": {"plogp": {"source": 4.03, "target": 2.02, "change": -2.01}, "qed": {"source": 0.14, "target": 0.66, "change": 0.52}, "drd2": {"source": 0.11, "target": 0.74, "change": 0.63}, "bbbp": {"source": 0.73, "target": 0.99, "ch... | bbbp+drd2+qed | O=C(OCc1ccccc1)Oc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 | CN(C)CCN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 | {
"plogp": {
"source": 4.03,
"target": 2.02,
"change": -2.01
},
"qed": {
"source": 0.14,
"target": 0.66,
"change": 0.52
},
"drd2": {
"source": 0.11,
"target": 0.74,
"change": 0.63
},
"bbbp": {
"source": 0.73,
"target": 0.99,
"change": 0.26
},
"mutagenici... | 1 | train | seen | CN(C)CCN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:a43f362bd0bdc396 | 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)N3CCC3)ccc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only... | <SMILES> O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(F)ccc12 </SMILES> | {"source_smiles": "O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(S(=O)(=O)N3CCC3)ccc12", "properties": {"plogp": {"source": 0.28, "target": 1.01, "change": 0.73}, "qed": {"source": 0.34, "target": 0.45, "change": 0.11}, "drd2": {"source": 0.27, "target": 0.91, "change": 0.64}, "bbbp": {"source": 0.23, "target... | bbbp+drd2+qed | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(S(=O)(=O)N3CCC3)ccc12 | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(F)ccc12 | {
"plogp": {
"source": 0.28,
"target": 1.01,
"change": 0.73
},
"qed": {
"source": 0.34,
"target": 0.45,
"change": 0.11
},
"drd2": {
"source": 0.27,
"target": 0.91,
"change": 0.64
},
"bbbp": {
"source": 0.23,
"target": 0.6,
"change": 0.37
},
"mutagenicity... | 0 | train | seen | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(F)ccc12 | bbbp+drd2+qed |
mumoinstruct:train:12b673b60dcb63bc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC=C(C)CN1CC(NC(=O)c2cnc(O)cn2)CC1C(=O)NCC </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES representat... | <SMILES> CC=C(C)CN1CC(NC(=O)c2ccc(F)c(F)c2)CC1C(=O)NCC </SMILES> | {"source_smiles": "CC=C(C)CN1CC(NC(=O)c2cnc(O)cn2)CC1C(=O)NCC", "properties": {"plogp": {"source": -2.12, "target": -0.25, "change": 1.87}, "qed": {"source": 0.65, "target": 0.76, "change": 0.11}, "drd2": {"source": 0.03, "target": 0.26, "change": 0.23}, "bbbp": {"source": 0.5, "target": 0.97, "change": 0.47}, "mutagen... | bbbp+drd2+qed | CC=C(C)CN1CC(NC(=O)c2cnc(O)cn2)CC1C(=O)NCC | CC=C(C)CN1CC(NC(=O)c2ccc(F)c(F)c2)CC1C(=O)NCC | {
"plogp": {
"source": -2.12,
"target": -0.25,
"change": 1.87
},
"qed": {
"source": 0.65,
"target": 0.76,
"change": 0.11
},
"drd2": {
"source": 0.03,
"target": 0.26,
"change": 0.23
},
"bbbp": {
"source": 0.5,
"target": 0.97,
"change": 0.47
},
"mutagenici... | 0 | train | seen | CC=C(C)CN1CC(NC(=O)c2ccc(F)c(F)c2)CC1C(=O)NCC | bbbp+drd2+qed |
mumoinstruct:train:e40f0bda4833cbaf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(Nc2c(C#N)cnc3cc(C#Cc4cc(CN(C)C)ccn4)c(OC)cc23)c(Cl)cc1Cl </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a val... | <SMILES> COc1cc(Nc2c(C#N)cnc3cc(C#CCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl </SMILES> | {"source_smiles": "COc1cc(Nc2c(C#N)cnc3cc(C#Cc4cc(CN(C)C)ccn4)c(OC)cc23)c(Cl)cc1Cl", "properties": {"plogp": {"source": 2.74, "target": 2.0, "change": -0.74}, "qed": {"source": 0.3, "target": 0.5, "change": 0.2}, "drd2": {"source": 0.02, "target": 0.32, "change": 0.3}, "bbbp": {"source": 0.38, "target": 0.68, "change":... | bbbp+drd2+qed | COc1cc(Nc2c(C#N)cnc3cc(C#Cc4cc(CN(C)C)ccn4)c(OC)cc23)c(Cl)cc1Cl | COc1cc(Nc2c(C#N)cnc3cc(C#CCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl | {
"plogp": {
"source": 2.74,
"target": 2,
"change": -0.74
},
"qed": {
"source": 0.3,
"target": 0.5,
"change": 0.2
},
"drd2": {
"source": 0.02,
"target": 0.32,
"change": 0.3
},
"bbbp": {
"source": 0.38,
"target": 0.68,
"change": 0.3
},
"mutagenicity": {
... | 4 | train | seen | COc1cc(Nc2c(C#N)cnc3cc(C#CCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl | bbbp+drd2+qed |
mumoinstruct:train:4879c26253e095c9 | 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)C2 </SMILES> | {"source_smiles": "NC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1N", "properties": {"plogp": {"source": -1.56, "target": -1.01, "change": 0.55}, "qed": {"source": 0.75, "target": 0.9, "change": 0.15}, "drd2": {"source": 0.03, "target": 0.25, "change": 0.22}, "bbbp": {"source": 0.3, "target": 0.55, "change": 0.25}, "mutag... | bbbp+drd2+qed | NC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1N | CN1C2CCC1CN(c1cc3c(cc1F)c(=O)c(C(=O)O)cn3C1CC1)C2 | {
"plogp": {
"source": -1.56,
"target": -1.01,
"change": 0.55
},
"qed": {
"source": 0.75,
"target": 0.9,
"change": 0.15
},
"drd2": {
"source": 0.03,
"target": 0.25,
"change": 0.22
},
"bbbp": {
"source": 0.3,
"target": 0.55,
"change": 0.25
},
"mutagenicit... | 2 | train | seen | CN1C2CCC1CN(c1cc3c(cc1F)c(=O)c(C(=O)O)cn3C1CC1)C2 | bbbp+drd2+qed |
mumoinstruct:train:5e0342489f6e411c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cccc2nc(-c3cccc(-c4cccc(CNCc5cccc(N)c5)c4)c3)[nH]c12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILE... | <SMILES> Cc1cccc2nc(-c3ccc(-c4cccc(CNCCN(C)C)c4)cc3)[nH]c12 </SMILES> | {"source_smiles": "Cc1cccc2nc(-c3cccc(-c4cccc(CNCc5cccc(N)c5)c4)c3)[nH]c12", "properties": {"plogp": {"source": 3.58, "target": 2.81, "change": -0.77}, "qed": {"source": 0.29, "target": 0.45, "change": 0.16}, "drd2": {"source": 0.02, "target": 0.32, "change": 0.3}, "bbbp": {"source": 0.66, "target": 0.9, "change": 0.24... | bbbp+drd2+qed | Cc1cccc2nc(-c3cccc(-c4cccc(CNCc5cccc(N)c5)c4)c3)[nH]c12 | Cc1cccc2nc(-c3ccc(-c4cccc(CNCCN(C)C)c4)cc3)[nH]c12 | {
"plogp": {
"source": 3.58,
"target": 2.81,
"change": -0.77
},
"qed": {
"source": 0.29,
"target": 0.45,
"change": 0.16
},
"drd2": {
"source": 0.02,
"target": 0.32,
"change": 0.3
},
"bbbp": {
"source": 0.66,
"target": 0.9,
"change": 0.24
},
"mutagenicity... | 5 | train | seen | Cc1cccc2nc(-c3ccc(-c4cccc(CNCCN(C)C)c4)cc3)[nH]c12 | bbbp+drd2+qed |
mumoinstruct:train:45204e65078e2cec | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1C(NCCOCCOCCNCc4ccccc4)CCC4(O)C(C2)N(CC2CC2)CCC314 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a val... | <SMILES> Oc1ccc2c3c1OC1C(F)CCC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1C(NCCOCCOCCNCc4ccccc4)CCC4(O)C(C2)N(CC2CC2)CCC314", "properties": {"plogp": {"source": -26.88, "target": -27.22, "change": -0.34}, "qed": {"source": 0.26, "target": 0.86, "change": 0.6}, "drd2": {"source": 0.08, "target": 0.88, "change": 0.8}, "bbbp": {"source": 0.75, "target": 0.99, "c... | bbbp+drd2+qed | Oc1ccc2c3c1OC1C(NCCOCCOCCNCc4ccccc4)CCC4(O)C(C2)N(CC2CC2)CCC314 | Oc1ccc2c3c1OC1C(F)CCC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -26.88,
"target": -27.22,
"change": -0.34
},
"qed": {
"source": 0.26,
"target": 0.86,
"change": 0.6
},
"drd2": {
"source": 0.08,
"target": 0.88,
"change": 0.8
},
"bbbp": {
"source": 0.75,
"target": 0.99,
"change": 0.24
},
"mutageni... | 4 | train | seen | Oc1ccc2c3c1OC1C(F)CCC4(O)C(C2)N(CC2CC2)CCC314 | bbbp+drd2+qed |
mumoinstruct:train:955514f24b674995 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)CC1NC(C(=O)NC2CCN(S(=O)(=O)C(F)(F)F)CC2)C(c2cccc(Cl)c2F)C12C(=O)Nc1cc(Cl)ccc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response sh... | <SMILES> CN1CCC(NC(=O)C2NC(CC(C)(C)C)C3(C(=O)Nc4cc(Cl)ccc43)C2c2cccc(Cl)c2F)CC1 </SMILES> | {"source_smiles": "CC(C)(C)CC1NC(C(=O)NC2CCN(S(=O)(=O)C(F)(F)F)CC2)C(c2cccc(Cl)c2F)C12C(=O)Nc1cc(Cl)ccc12", "properties": {"plogp": {"source": 0.11, "target": 0.29, "change": 0.18}, "qed": {"source": 0.37, "target": 0.49, "change": 0.12}, "drd2": {"source": 0.07, "target": 0.29, "change": 0.22}, "bbbp": {"source": 0.7,... | bbbp+drd2+qed | CC(C)(C)CC1NC(C(=O)NC2CCN(S(=O)(=O)C(F)(F)F)CC2)C(c2cccc(Cl)c2F)C12C(=O)Nc1cc(Cl)ccc12 | CN1CCC(NC(=O)C2NC(CC(C)(C)C)C3(C(=O)Nc4cc(Cl)ccc43)C2c2cccc(Cl)c2F)CC1 | {
"plogp": {
"source": 0.11,
"target": 0.29,
"change": 0.18
},
"qed": {
"source": 0.37,
"target": 0.49,
"change": 0.12
},
"drd2": {
"source": 0.07,
"target": 0.29,
"change": 0.22
},
"bbbp": {
"source": 0.7,
"target": 0.91,
"change": 0.21
},
"mutagenicity... | 4 | train | seen | CN1CCC(NC(=O)C2NC(CC(C)(C)C)C3(C(=O)Nc4cc(Cl)ccc43)C2c2cccc(Cl)c2F)CC1 | bbbp+drd2+qed |
mumoinstruct:train:f48c7d8d33d63ef8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[N+]1([O-])CCN(C2=Nc3ccccc3C(=CC#N)c3ccccc32)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES repr... | <SMILES> CCN1CCN(C2=Nc3ccccc3C(=CC#N)c3ccccc32)CC1 </SMILES> | {"source_smiles": "C[N+]1([O-])CCN(C2=Nc3ccccc3C(=CC#N)c3ccccc32)CC1", "properties": {"plogp": {"source": -2.78, "target": -1.84, "change": 0.94}, "qed": {"source": 0.42, "target": 0.74, "change": 0.32}, "drd2": {"source": 0.03, "target": 0.71, "change": 0.68}, "bbbp": {"source": 0.77, "target": 0.99, "change": 0.22}, ... | bbbp+drd2+qed | C[N+]1([O-])CCN(C2=Nc3ccccc3C(=CC#N)c3ccccc32)CC1 | CCN1CCN(C2=Nc3ccccc3C(=CC#N)c3ccccc32)CC1 | {
"plogp": {
"source": -2.78,
"target": -1.84,
"change": 0.94
},
"qed": {
"source": 0.42,
"target": 0.74,
"change": 0.32
},
"drd2": {
"source": 0.03,
"target": 0.71,
"change": 0.68
},
"bbbp": {
"source": 0.77,
"target": 0.99,
"change": 0.22
},
"mutagenic... | 4 | train | seen | CCN1CCN(C2=Nc3ccccc3C(=CC#N)c3ccccc32)CC1 | bbbp+drd2+qed |
mumoinstruct:train:bcd0712a9fab2de5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a val... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": 1.6, "target": 0.58, "change": -1.02}, "qed": {"source": 0.52, "target": 0.66, "change": 0.14}, "drd2": {"source": 0.05, "target": 0.51, "change": 0.46}, "bbbp": {"source": 0.5, "target": 0.71, "chang... | bbbp+drd2+qed | CC(=O)NCC1CN(c2ccc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": 1.6,
"target": 0.58,
"change": -1.02
},
"qed": {
"source": 0.52,
"target": 0.66,
"change": 0.14
},
"drd2": {
"source": 0.05,
"target": 0.51,
"change": 0.46
},
"bbbp": {
"source": 0.5,
"target": 0.71,
"change": 0.21
},
"mutagenicity... | 1 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 | bbbp+drd2+qed |
mumoinstruct:train:76de9bceb8752c51 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cnc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only ... | <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccccc5)CC4)cccc3[nH]2)cc1 </SMILES> | {"source_smiles": "CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cnc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1", "properties": {"plogp": {"source": 1.39, "target": 3.58, "change": 2.19}, "qed": {"source": 0.32, "target": 0.45, "change": 0.13}, "drd2": {"source": 0.17, "target": 0.98, "change": 0.81}, "bbbp": {"source": 0.51, "target"... | bbbp+drd2+qed | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cnc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1 | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccccc5)CC4)cccc3[nH]2)cc1 | {
"plogp": {
"source": 1.39,
"target": 3.58,
"change": 2.19
},
"qed": {
"source": 0.32,
"target": 0.45,
"change": 0.13
},
"drd2": {
"source": 0.17,
"target": 0.98,
"change": 0.81
},
"bbbp": {
"source": 0.51,
"target": 0.92,
"change": 0.41
},
"mutagenicit... | 2 | train | seen | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccccc5)CC4)cccc3[nH]2)cc1 | bbbp+drd2+qed |
mumoinstruct:train:2bdbe7ee838b7467 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(OCC(O)CN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILE... | <SMILES> OCCN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 </SMILES> | {"source_smiles": "COc1ccc(OCC(O)CN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1", "properties": {"plogp": {"source": 1.95, "target": 1.7, "change": -0.25}, "qed": {"source": 0.33, "target": 0.7, "change": 0.37}, "drd2": {"source": 0.2, "target": 0.65, "change": 0.45}, "bbbp": {"source": 0.53, "target": 0.94, "change": 0.41}... | bbbp+drd2+qed | COc1ccc(OCC(O)CN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 | OCCN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 | {
"plogp": {
"source": 1.95,
"target": 1.7,
"change": -0.25
},
"qed": {
"source": 0.33,
"target": 0.7,
"change": 0.37
},
"drd2": {
"source": 0.2,
"target": 0.65,
"change": 0.45
},
"bbbp": {
"source": 0.53,
"target": 0.94,
"change": 0.41
},
"mutagenicity"... | 0 | train | seen | OCCN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:dfa09a0410f2109a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2c(c1)c(CC(=O)OCc1ccc(OC(=O)OCCC(C)(C)C)cc1)c(C)n2C(=O)c1ccc(Cl)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only co... | <SMILES> COc1ccc2c(c1)c(CC(=O)OCCN1CCNCC1)c(C)n2C(=O)c1ccc(Cl)cc1 </SMILES> | {"source_smiles": "COc1ccc2c(c1)c(CC(=O)OCc1ccc(OC(=O)OCCC(C)(C)C)cc1)c(C)n2C(=O)c1ccc(Cl)cc1", "properties": {"plogp": {"source": 4.15, "target": 1.45, "change": -2.7}, "qed": {"source": 0.15, "target": 0.54, "change": 0.39}, "drd2": {"source": 0.01, "target": 0.33, "change": 0.32}, "bbbp": {"source": 0.43, "target": ... | bbbp+drd2+qed | COc1ccc2c(c1)c(CC(=O)OCc1ccc(OC(=O)OCCC(C)(C)C)cc1)c(C)n2C(=O)c1ccc(Cl)cc1 | COc1ccc2c(c1)c(CC(=O)OCCN1CCNCC1)c(C)n2C(=O)c1ccc(Cl)cc1 | {
"plogp": {
"source": 4.15,
"target": 1.45,
"change": -2.7
},
"qed": {
"source": 0.15,
"target": 0.54,
"change": 0.39
},
"drd2": {
"source": 0.01,
"target": 0.33,
"change": 0.32
},
"bbbp": {
"source": 0.43,
"target": 0.74,
"change": 0.31
},
"mutagenicit... | 5 | train | seen | COc1ccc2c(c1)c(CC(=O)OCCN1CCNCC1)c(C)n2C(=O)c1ccc(Cl)cc1 | bbbp+drd2+qed |
mumoinstruct:train:bc2686d1b759cd68 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NCCNC(=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 representatio... | <SMILES> OC(CNCCOc1ccc(Cl)cc1)COc1ccccc1 </SMILES> | {"source_smiles": "NCCNC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1", "properties": {"plogp": {"source": -0.52, "target": 1.39, "change": 1.91}, "qed": {"source": 0.34, "target": 0.7, "change": 0.36}, "drd2": {"source": 0.37, "target": 0.85, "change": 0.48}, "bbbp": {"source": 0.31, "target": 0.54, "change": 0.23}, "mutagenici... | bbbp+drd2+qed | NCCNC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1 | OC(CNCCOc1ccc(Cl)cc1)COc1ccccc1 | {
"plogp": {
"source": -0.52,
"target": 1.39,
"change": 1.91
},
"qed": {
"source": 0.34,
"target": 0.7,
"change": 0.36
},
"drd2": {
"source": 0.37,
"target": 0.85,
"change": 0.48
},
"bbbp": {
"source": 0.31,
"target": 0.54,
"change": 0.23
},
"mutagenicit... | 0 | train | seen | OC(CNCCOc1ccc(Cl)cc1)COc1ccccc1 | bbbp+drd2+qed |
mumoinstruct:train:aa90e1b456644611 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCSc1nc2ccccc2o1 </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)c2cc1OCCCSc1nc2ccccc2o1", "properties": {"plogp": {"source": 3.86, "target": 1.7, "change": -2.16}, "qed": {"source": 0.17, "target": 0.43, "change": 0.26}, "drd2": {"source": 0.01, "target": 0.38, "change": 0.37}, "bbbp": {"source": 0.63, "target": 0.85, "change": 0.22},... | bbbp+drd2+qed | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCSc1nc2ccccc2o1 | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCNCCN | {
"plogp": {
"source": 3.86,
"target": 1.7,
"change": -2.16
},
"qed": {
"source": 0.17,
"target": 0.43,
"change": 0.26
},
"drd2": {
"source": 0.01,
"target": 0.38,
"change": 0.37
},
"bbbp": {
"source": 0.63,
"target": 0.85,
"change": 0.22
},
"mutagenicit... | 4 | train | seen | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCNCCN | bbbp+drd2+qed |
mumoinstruct:train:1151863cc1e26c8d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=S(=O)(NCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2)c1ccc(Oc2ccccc2)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contai... | <SMILES> CN(C)CCCS(=O)(=O)NCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2 </SMILES> | {"source_smiles": "O=S(=O)(NCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2)c1ccc(Oc2ccccc2)nc1", "properties": {"plogp": {"source": 2.53, "target": 0.9, "change": -1.63}, "qed": {"source": 0.21, "target": 0.45, "change": 0.24}, "drd2": {"source": 0.04, "target": 0.33, "change": 0.29}, "bbbp": {"source": 0.51, "target": 0.84... | bbbp+drd2+qed | O=S(=O)(NCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2)c1ccc(Oc2ccccc2)nc1 | CN(C)CCCS(=O)(=O)NCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2 | {
"plogp": {
"source": 2.53,
"target": 0.9,
"change": -1.63
},
"qed": {
"source": 0.21,
"target": 0.45,
"change": 0.24
},
"drd2": {
"source": 0.04,
"target": 0.33,
"change": 0.29
},
"bbbp": {
"source": 0.51,
"target": 0.84,
"change": 0.33
},
"mutagenicit... | 1 | train | seen | CN(C)CCCS(=O)(=O)NCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2 | bbbp+drd2+qed |
mumoinstruct:train:67a355e812252b90 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1=NN(C(=O)CSc2ccccc2)C(c2cc(Br)cc(Br)c2O)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES represen... | <SMILES> CC1=NN(C(=O)CN2CCC(=O)CC2)C(c2cc(Br)cc(Br)c2O)C1 </SMILES> | {"source_smiles": "CC1=NN(C(=O)CSc2ccccc2)C(c2cc(Br)cc(Br)c2O)C1", "properties": {"plogp": {"source": 2.14, "target": 0.37, "change": -1.77}, "qed": {"source": 0.6, "target": 0.73, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.26, "change": 0.25}, "bbbp": {"source": 0.69, "target": 0.93, "change": 0.24}, "mutag... | bbbp+drd2+qed | CC1=NN(C(=O)CSc2ccccc2)C(c2cc(Br)cc(Br)c2O)C1 | CC1=NN(C(=O)CN2CCC(=O)CC2)C(c2cc(Br)cc(Br)c2O)C1 | {
"plogp": {
"source": 2.14,
"target": 0.37,
"change": -1.77
},
"qed": {
"source": 0.6,
"target": 0.73,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0.26,
"change": 0.25
},
"bbbp": {
"source": 0.69,
"target": 0.93,
"change": 0.24
},
"mutagenicit... | 4 | train | seen | CC1=NN(C(=O)CN2CCC(=O)CC2)C(c2cc(Br)cc(Br)c2O)C1 | bbbp+drd2+qed |
mumoinstruct:train:9977f934c8e6730c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCN(CC)C(=O)C1CCC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CN1Cc1ccccc1F </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain ... | <SMILES> Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCN(Cc5ccccc5F)C4)cc23)ccn1 </SMILES> | {"source_smiles": "CCN(CC)C(=O)C1CCC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CN1Cc1ccccc1F", "properties": {"plogp": {"source": 1.21, "target": 1.79, "change": 0.58}, "qed": {"source": 0.34, "target": 0.48, "change": 0.14}, "drd2": {"source": 0.14, "target": 0.43, "change": 0.29}, "bbbp": {"source": 0.69, "target": 0.9, "... | bbbp+drd2+qed | CCN(CC)C(=O)C1CCC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CN1Cc1ccccc1F | Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCN(Cc5ccccc5F)C4)cc23)ccn1 | {
"plogp": {
"source": 1.21,
"target": 1.79,
"change": 0.58
},
"qed": {
"source": 0.34,
"target": 0.48,
"change": 0.14
},
"drd2": {
"source": 0.14,
"target": 0.43,
"change": 0.29
},
"bbbp": {
"source": 0.69,
"target": 0.9,
"change": 0.21
},
"mutagenicity... | 2 | train | seen | Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCN(Cc5ccccc5F)C4)cc23)ccn1 | bbbp+drd2+qed |
mumoinstruct:train:2936f7d354fde7dd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(Nc4ccc(N)nc4)c3c2)cc(Cl)c1O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SM... | <SMILES> COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(NCC4CCN(C)CC4)c3c2)cc(Cl)c1O </SMILES> | {"source_smiles": "COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(Nc4ccc(N)nc4)c3c2)cc(Cl)c1O", "properties": {"plogp": {"source": 2.86, "target": 2.84, "change": -0.02}, "qed": {"source": 0.32, "target": 0.43, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.26, "change": 0.25}, "bbbp": {"source": 0.36, "target": 0.93, "change":... | bbbp+drd2+qed | COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(Nc4ccc(N)nc4)c3c2)cc(Cl)c1O | COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(NCC4CCN(C)CC4)c3c2)cc(Cl)c1O | {
"plogp": {
"source": 2.86,
"target": 2.84,
"change": -0.02
},
"qed": {
"source": 0.32,
"target": 0.43,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0.26,
"change": 0.25
},
"bbbp": {
"source": 0.36,
"target": 0.93,
"change": 0.57
},
"mutagenici... | 5 | train | seen | COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(NCC4CCN(C)CC4)c3c2)cc(Cl)c1O | bbbp+drd2+qed |
mumoinstruct:train:f61e9d8a90f15c75 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(Cc1ccc(OCS(=O)(=O)O)cc1)NCC(O)c1cccc(Cl)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES represen... | <SMILES> COc1cccc(CC(C)NCC(O)c2cccc(Cl)c2)c1 </SMILES> | {"source_smiles": "CC(Cc1ccc(OCS(=O)(=O)O)cc1)NCC(O)c1cccc(Cl)c1", "properties": {"plogp": {"source": 0.45, "target": 1.47, "change": 1.02}, "qed": {"source": 0.56, "target": 0.82, "change": 0.26}, "drd2": {"source": 0.03, "target": 0.24, "change": 0.21}, "bbbp": {"source": 0.27, "target": 0.54, "change": 0.27}, "mutag... | bbbp+drd2+qed | CC(Cc1ccc(OCS(=O)(=O)O)cc1)NCC(O)c1cccc(Cl)c1 | COc1cccc(CC(C)NCC(O)c2cccc(Cl)c2)c1 | {
"plogp": {
"source": 0.45,
"target": 1.47,
"change": 1.02
},
"qed": {
"source": 0.56,
"target": 0.82,
"change": 0.26
},
"drd2": {
"source": 0.03,
"target": 0.24,
"change": 0.21
},
"bbbp": {
"source": 0.27,
"target": 0.54,
"change": 0.27
},
"mutagenicit... | 2 | train | seen | COc1cccc(CC(C)NCC(O)c2cccc(Cl)c2)c1 | bbbp+drd2+qed |
mumoinstruct:train:0c44dbced43ea83c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOC(=O)OC(C)OC(=O)c1ccc2c(c1)cc(C(=O)NC1CCN(C(C)C)CC1)n2Cc1cc(-c2ccc(Cl)s2)on1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should on... | <SMILES> CC(C)N1CCC(NC(=O)c2cc3cc(F)ccc3n2Cc2cc(-c3ccc(Cl)s3)on2)CC1 </SMILES> | {"source_smiles": "CCOC(=O)OC(C)OC(=O)c1ccc2c(c1)cc(C(=O)NC1CCN(C(C)C)CC1)n2Cc1cc(-c2ccc(Cl)s2)on1", "properties": {"plogp": {"source": 2.28, "target": 2.84, "change": 0.56}, "qed": {"source": 0.16, "target": 0.36, "change": 0.2}, "drd2": {"source": 0.03, "target": 0.39, "change": 0.36}, "bbbp": {"source": 0.71, "targe... | bbbp+drd2+qed | CCOC(=O)OC(C)OC(=O)c1ccc2c(c1)cc(C(=O)NC1CCN(C(C)C)CC1)n2Cc1cc(-c2ccc(Cl)s2)on1 | CC(C)N1CCC(NC(=O)c2cc3cc(F)ccc3n2Cc2cc(-c3ccc(Cl)s3)on2)CC1 | {
"plogp": {
"source": 2.28,
"target": 2.84,
"change": 0.56
},
"qed": {
"source": 0.16,
"target": 0.36,
"change": 0.2
},
"drd2": {
"source": 0.03,
"target": 0.39,
"change": 0.36
},
"bbbp": {
"source": 0.71,
"target": 0.94,
"change": 0.23
},
"mutagenicity... | 1 | train | seen | CC(C)N1CCC(NC(=O)c2cc3cc(F)ccc3n2Cc2cc(-c3ccc(Cl)s3)on2)CC1 | 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> Cn1nccc1CN1CCN(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": 2.28, "change": 0.34}, "qed": {"source": 0.34, "target": 0.52, "change": 0.18}, "drd2": {"source": 0.2, "target": 0.68, "change": 0.48}, "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 | Cn1nccc1CN1CCN(c2cccc3[nH]c(-c4ccc(C(C)(C)C)cc4)nc23)CC1 | {
"plogp": {
"source": 1.94,
"target": 2.28,
"change": 0.34
},
"qed": {
"source": 0.34,
"target": 0.52,
"change": 0.18
},
"drd2": {
"source": 0.2,
"target": 0.68,
"change": 0.48
},
"bbbp": {
"source": 0.59,
"target": 0.86,
"change": 0.27
},
"mutagenicity... | 0 | train | seen | Cn1nccc1CN1CCN(c2cccc3[nH]c(-c4ccc(C(C)(C)C)cc4)nc23)CC1 | bbbp+drd2+qed |
mumoinstruct:train:3dab11257d8c8ac2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Clc1cc2nc(C3CCNCC3)n(CCCn3c(C4CCNCC4)nc4cc(Cl)c(Cl)cc43)c2cc1Cl </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a val... | <SMILES> CC(C)(C)c1ccc(Cn2c(C3CCNCC3)nc3cc(Cl)c(Cl)cc32)cc1 </SMILES> | {"source_smiles": "Clc1cc2nc(C3CCNCC3)n(CCCn3c(C4CCNCC4)nc4cc(Cl)c(Cl)cc43)c2cc1Cl", "properties": {"plogp": {"source": 3.44, "target": 3.52, "change": 0.08}, "qed": {"source": 0.26, "target": 0.55, "change": 0.29}, "drd2": {"source": 0.04, "target": 0.26, "change": 0.22}, "bbbp": {"source": 0.51, "target": 0.85, "chan... | bbbp+drd2+qed | Clc1cc2nc(C3CCNCC3)n(CCCn3c(C4CCNCC4)nc4cc(Cl)c(Cl)cc43)c2cc1Cl | CC(C)(C)c1ccc(Cn2c(C3CCNCC3)nc3cc(Cl)c(Cl)cc32)cc1 | {
"plogp": {
"source": 3.44,
"target": 3.52,
"change": 0.08
},
"qed": {
"source": 0.26,
"target": 0.55,
"change": 0.29
},
"drd2": {
"source": 0.04,
"target": 0.26,
"change": 0.22
},
"bbbp": {
"source": 0.51,
"target": 0.85,
"change": 0.34
},
"mutagenicit... | 1 | train | seen | CC(C)(C)c1ccc(Cn2c(C3CCNCC3)nc3cc(Cl)c(Cl)cc32)cc1 | bbbp+drd2+qed |
mumoinstruct:train:d17a62474fe2de65 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(CCCNc1ccccc1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES... | <SMILES> CC(CCCN1CCN(C)CC1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 </SMILES> | {"source_smiles": "CC(CCCNc1ccccc1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1", "properties": {"plogp": {"source": 2.89, "target": 1.43, "change": -1.46}, "qed": {"source": 0.34, "target": 0.56, "change": 0.22}, "drd2": {"source": 0.03, "target": 0.96, "change": 0.93}, "bbbp": {"source": 0.45, "target": 0.83, "change": 0.3... | bbbp+drd2+qed | CC(CCCNc1ccccc1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 | CC(CCCN1CCN(C)CC1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 | {
"plogp": {
"source": 2.89,
"target": 1.43,
"change": -1.46
},
"qed": {
"source": 0.34,
"target": 0.56,
"change": 0.22
},
"drd2": {
"source": 0.03,
"target": 0.96,
"change": 0.93
},
"bbbp": {
"source": 0.45,
"target": 0.83,
"change": 0.38
},
"mutagenici... | 0 | train | seen | CC(CCCN1CCN(C)CC1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 | bbbp+drd2+qed |
mumoinstruct:train:82e59eee23a036ae | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1CC(c2c(Cl)ccc(-c3ccccc3Cl)c2Cl)CC(O)=C1Sc1ccccc1Cl </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES... | <SMILES> O=C1CC(c2c(Cl)ccc(N3CCN(C4COC4)CC3)c2Cl)CC(O)=C1Sc1ccccc1Cl </SMILES> | {"source_smiles": "O=C1CC(c2c(Cl)ccc(-c3ccccc3Cl)c2Cl)CC(O)=C1Sc1ccccc1Cl", "properties": {"plogp": {"source": 4.48, "target": 2.2, "change": -2.28}, "qed": {"source": 0.38, "target": 0.49, "change": 0.11}, "drd2": {"source": 0.02, "target": 0.66, "change": 0.64}, "bbbp": {"source": 0.27, "target": 0.79, "change": 0.52... | bbbp+drd2+qed | O=C1CC(c2c(Cl)ccc(-c3ccccc3Cl)c2Cl)CC(O)=C1Sc1ccccc1Cl | O=C1CC(c2c(Cl)ccc(N3CCN(C4COC4)CC3)c2Cl)CC(O)=C1Sc1ccccc1Cl | {
"plogp": {
"source": 4.48,
"target": 2.2,
"change": -2.28
},
"qed": {
"source": 0.38,
"target": 0.49,
"change": 0.11
},
"drd2": {
"source": 0.02,
"target": 0.66,
"change": 0.64
},
"bbbp": {
"source": 0.27,
"target": 0.79,
"change": 0.52
},
"mutagenicit... | 0 | train | seen | O=C1CC(c2c(Cl)ccc(N3CCN(C4COC4)CC3)c2Cl)CC(O)=C1Sc1ccccc1Cl | bbbp+drd2+qed |
mumoinstruct:train:5e21238ca9a65c4d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2C)C4O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should o... | <SMILES> CN1CCC23c4c5ccc(O)c4OC2c2c(c4ccccc4n2CCCF)CC3(O)C1C5 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2C)C4O5", "properties": {"plogp": {"source": -28.97, "target": -26.14, "change": 2.83}, "qed": {"source": 0.27, "target": 0.66, "change": 0.39}, "drd2": {"source": 0.04, "target": 0.85, "change": 0.81}, "bbbp": {"source": 0.55, ... | bbbp+drd2+qed | CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2C)C4O5 | CN1CCC23c4c5ccc(O)c4OC2c2c(c4ccccc4n2CCCF)CC3(O)C1C5 | {
"plogp": {
"source": -28.97,
"target": -26.14,
"change": 2.83
},
"qed": {
"source": 0.27,
"target": 0.66,
"change": 0.39
},
"drd2": {
"source": 0.04,
"target": 0.85,
"change": 0.81
},
"bbbp": {
"source": 0.55,
"target": 0.99,
"change": 0.44
},
"mutagen... | 5 | train | seen | CN1CCC23c4c5ccc(O)c4OC2c2c(c4ccccc4n2CCCF)CC3(O)C1C5 | bbbp+drd2+qed |
mumoinstruct:train:f4fd9aca76bbcf46 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(c4ccccn4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a va... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCN(c4ccccn4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": 1.58, "target": 1.27, "change": -0.31}, "qed": {"source": 0.4, "target": 0.57, "change": 0.17}, "drd2": {"source": 0.01, "target": 0.46, "change": 0.45}, "bbbp": {"source": 0.4, "target": 0.8, "chang... | bbbp+drd2+qed | CCc1ncnc(-c2ccc(C(=O)N3CCN(c4ccccn4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": 1.58,
"target": 1.27,
"change": -0.31
},
"qed": {
"source": 0.4,
"target": 0.57,
"change": 0.17
},
"drd2": {
"source": 0.01,
"target": 0.46,
"change": 0.45
},
"bbbp": {
"source": 0.4,
"target": 0.8,
"change": 0.4
},
"mutagenicity":... | 2 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+qed |
mumoinstruct:train:423c5571a3b5a54c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N=C(N)NCC1CCCc2cc(S(=O)(=O)c3ccccc3)ccc21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES representati... | <SMILES> CN(C)CC1CCCc2cc(S(=O)(=O)c3ccccc3)ccc21 </SMILES> | {"source_smiles": "N=C(N)NCC1CCCc2cc(S(=O)(=O)c3ccccc3)ccc21", "properties": {"plogp": {"source": 0.43, "target": 1.41, "change": 0.98}, "qed": {"source": 0.59, "target": 0.86, "change": 0.27}, "drd2": {"source": 0.01, "target": 0.24, "change": 0.23}, "bbbp": {"source": 0.6, "target": 0.97, "change": 0.37}, "mutagenici... | bbbp+drd2+qed | N=C(N)NCC1CCCc2cc(S(=O)(=O)c3ccccc3)ccc21 | CN(C)CC1CCCc2cc(S(=O)(=O)c3ccccc3)ccc21 | {
"plogp": {
"source": 0.43,
"target": 1.41,
"change": 0.98
},
"qed": {
"source": 0.59,
"target": 0.86,
"change": 0.27
},
"drd2": {
"source": 0.01,
"target": 0.24,
"change": 0.23
},
"bbbp": {
"source": 0.6,
"target": 0.97,
"change": 0.37
},
"mutagenicity... | 5 | train | seen | CN(C)CC1CCCc2cc(S(=O)(=O)c3ccccc3)ccc21 | bbbp+drd2+qed |
mumoinstruct:train:47f2453d2b6f78e4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(Nc2c(C#N)cnc3cc(OCCCn4ccnn4)c(OC)cc23)c(Cl)cc1Cl </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILE... | <SMILES> COc1cc(Nc2c(C#N)cnc3cc(OC4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl </SMILES> | {"source_smiles": "COc1cc(Nc2c(C#N)cnc3cc(OCCCn4ccnn4)c(OC)cc23)c(Cl)cc1Cl", "properties": {"plogp": {"source": 2.43, "target": 2.88, "change": 0.45}, "qed": {"source": 0.31, "target": 0.48, "change": 0.17}, "drd2": {"source": 0.01, "target": 0.22, "change": 0.21}, "bbbp": {"source": 0.45, "target": 0.8, "change": 0.35... | bbbp+drd2+qed | COc1cc(Nc2c(C#N)cnc3cc(OCCCn4ccnn4)c(OC)cc23)c(Cl)cc1Cl | COc1cc(Nc2c(C#N)cnc3cc(OC4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl | {
"plogp": {
"source": 2.43,
"target": 2.88,
"change": 0.45
},
"qed": {
"source": 0.31,
"target": 0.48,
"change": 0.17
},
"drd2": {
"source": 0.01,
"target": 0.22,
"change": 0.21
},
"bbbp": {
"source": 0.45,
"target": 0.8,
"change": 0.35
},
"mutagenicity... | 2 | train | seen | COc1cc(Nc2c(C#N)cnc3cc(OC4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl | bbbp+drd2+qed |
mumoinstruct:train:e24c82f23e548418 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1cnc(N2CCOCC2)cn1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid S... | <SMILES> CCC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1cnc(N2CCOCC2)cn1", "properties": {"plogp": {"source": 0.14, "target": 0.86, "change": 0.72}, "qed": {"source": 0.59, "target": 0.81, "change": 0.22}, "drd2": {"source": 0.3, "target": 0.94, "change": 0.64}, "bbbp": {"source": 0.68, "target": 0.97, "change": ... | bbbp+drd2+qed | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1cnc(N2CCOCC2)cn1 | CCC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | {
"plogp": {
"source": 0.14,
"target": 0.86,
"change": 0.72
},
"qed": {
"source": 0.59,
"target": 0.81,
"change": 0.22
},
"drd2": {
"source": 0.3,
"target": 0.94,
"change": 0.64
},
"bbbp": {
"source": 0.68,
"target": 0.97,
"change": 0.29
},
"mutagenicity... | 4 | train | seen | CCC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:02cb5db6d07df6af | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCc1ccncc1)c1ccccc1-c1nc(Cl)cs1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES representation of ... | <SMILES> O=C(NCC12CCN(CC1)CC2)c1ccccc1-c1nc(Cl)cs1 </SMILES> | {"source_smiles": "O=C(NCc1ccncc1)c1ccccc1-c1nc(Cl)cs1", "properties": {"plogp": {"source": 2.14, "target": 0.43, "change": -1.71}, "qed": {"source": 0.79, "target": 0.9, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.59, "change": 0.59}, "bbbp": {"source": 0.74, "target": 0.97, "change": 0.23}, "mutagenicity": {... | bbbp+drd2+qed | O=C(NCc1ccncc1)c1ccccc1-c1nc(Cl)cs1 | O=C(NCC12CCN(CC1)CC2)c1ccccc1-c1nc(Cl)cs1 | {
"plogp": {
"source": 2.14,
"target": 0.43,
"change": -1.71
},
"qed": {
"source": 0.79,
"target": 0.9,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0.59,
"change": 0.59
},
"bbbp": {
"source": 0.74,
"target": 0.97,
"change": 0.23
},
"mutagenicity":... | 0 | train | seen | O=C(NCC12CCN(CC1)CC2)c1ccccc1-c1nc(Cl)cs1 | bbbp+drd2+qed |
mumoinstruct:train:ed499f48e768616c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CCc1ccccc1)c1ccccc1OCC(O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a vali... | <SMILES> O=C(CCc1ccccc1)c1ccccc1OCC(O)CN1CCN(c2ccccc2)CC1 </SMILES> | {"source_smiles": "O=C(CCc1ccccc1)c1ccccc1OCC(O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1", "properties": {"plogp": {"source": 1.67, "target": 1.96, "change": 0.29}, "qed": {"source": 0.25, "target": 0.48, "change": 0.23}, "drd2": {"source": 0.31, "target": 0.83, "change": 0.52}, "bbbp": {"source": 0.38, "target": 0.74, "chang... | bbbp+drd2+qed | O=C(CCc1ccccc1)c1ccccc1OCC(O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 | O=C(CCc1ccccc1)c1ccccc1OCC(O)CN1CCN(c2ccccc2)CC1 | {
"plogp": {
"source": 1.67,
"target": 1.96,
"change": 0.29
},
"qed": {
"source": 0.25,
"target": 0.48,
"change": 0.23
},
"drd2": {
"source": 0.31,
"target": 0.83,
"change": 0.52
},
"bbbp": {
"source": 0.38,
"target": 0.74,
"change": 0.36
},
"mutagenicit... | 1 | train | seen | O=C(CCc1ccccc1)c1ccccc1OCC(O)CN1CCN(c2ccccc2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:1cd41c46a13e8191 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2c(cc1OC)C(=O)N(C1CCCN(CCCOc3ccc(OCc4ccccc4)cc3)C1)CC2 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid ... | <SMILES> COc1cc2c(cc1OC)C(=O)N(C1CCCN(CCCOc3ccc(Cl)cc3)C1)CC2 </SMILES> | {"source_smiles": "COc1cc2c(cc1OC)C(=O)N(C1CCCN(CCCOc3ccc(OCc4ccccc4)cc3)C1)CC2", "properties": {"plogp": {"source": 2.37, "target": 1.83, "change": -0.54}, "qed": {"source": 0.32, "target": 0.55, "change": 0.23}, "drd2": {"source": 0.18, "target": 0.77, "change": 0.59}, "bbbp": {"source": 0.72, "target": 0.95, "change... | bbbp+drd2+qed | COc1cc2c(cc1OC)C(=O)N(C1CCCN(CCCOc3ccc(OCc4ccccc4)cc3)C1)CC2 | COc1cc2c(cc1OC)C(=O)N(C1CCCN(CCCOc3ccc(Cl)cc3)C1)CC2 | {
"plogp": {
"source": 2.37,
"target": 1.83,
"change": -0.54
},
"qed": {
"source": 0.32,
"target": 0.55,
"change": 0.23
},
"drd2": {
"source": 0.18,
"target": 0.77,
"change": 0.59
},
"bbbp": {
"source": 0.72,
"target": 0.95,
"change": 0.23
},
"mutagenici... | 5 | train | seen | COc1cc2c(cc1OC)C(=O)N(C1CCCN(CCCOc3ccc(Cl)cc3)C1)CC2 | bbbp+drd2+qed |
mumoinstruct:train:24509ed5f0f16798 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2[nH]cc(Cc3c[nH]c4ccc(OC)cc34)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES representati... | <SMILES> COc1ccc2[nH]cc(CC(C)N)c2c1 </SMILES> | {"source_smiles": "COc1ccc2[nH]cc(Cc3c[nH]c4ccc(OC)cc34)c2c1", "properties": {"plogp": {"source": 2.53, "target": 0.68, "change": -1.85}, "qed": {"source": 0.59, "target": 0.8, "change": 0.21}, "drd2": {"source": 0.03, "target": 0.28, "change": 0.25}, "bbbp": {"source": 0.67, "target": 0.92, "change": 0.25}, "mutagenic... | bbbp+drd2+qed | COc1ccc2[nH]cc(Cc3c[nH]c4ccc(OC)cc34)c2c1 | COc1ccc2[nH]cc(CC(C)N)c2c1 | {
"plogp": {
"source": 2.53,
"target": 0.68,
"change": -1.85
},
"qed": {
"source": 0.59,
"target": 0.8,
"change": 0.21
},
"drd2": {
"source": 0.03,
"target": 0.28,
"change": 0.25
},
"bbbp": {
"source": 0.67,
"target": 0.92,
"change": 0.25
},
"mutagenicit... | 0 | train | seen | COc1ccc2[nH]cc(CC(C)N)c2c1 | bbbp+drd2+qed |
mumoinstruct:train:ea020a425807c602 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccccc1C(=O)Nc1ccnn1C1CCN(Cc2ccccc2OCCO)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES represe... | <SMILES> COc1ccccc1C(=O)Nc1ccnn1C1CCN(CC2CC=CCC2)CC1 </SMILES> | {"source_smiles": "COc1ccccc1C(=O)Nc1ccnn1C1CCN(Cc2ccccc2OCCO)CC1", "properties": {"plogp": {"source": 1.66, "target": 1.47, "change": -0.19}, "qed": {"source": 0.52, "target": 0.75, "change": 0.23}, "drd2": {"source": 0.0, "target": 0.4, "change": 0.4}, "bbbp": {"source": 0.66, "target": 0.98, "change": 0.32}, "mutage... | bbbp+drd2+qed | COc1ccccc1C(=O)Nc1ccnn1C1CCN(Cc2ccccc2OCCO)CC1 | COc1ccccc1C(=O)Nc1ccnn1C1CCN(CC2CC=CCC2)CC1 | {
"plogp": {
"source": 1.66,
"target": 1.47,
"change": -0.19
},
"qed": {
"source": 0.52,
"target": 0.75,
"change": 0.23
},
"drd2": {
"source": 0,
"target": 0.4,
"change": 0.4
},
"bbbp": {
"source": 0.66,
"target": 0.98,
"change": 0.32
},
"mutagenicity": ... | 1 | train | seen | COc1ccccc1C(=O)Nc1ccnn1C1CCN(CC2CC=CCC2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:81488bc96d37793b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[N+]1(CC)CCN(CCOc2ccc3[nH]c(=O)c4c(c3c2)NCCC4)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES re... | <SMILES> CCCN1CCC(Oc2ccc3[nH]c(=O)c4c(c3c2)NCCC4)CC1 </SMILES> | {"source_smiles": "CC[N+]1(CC)CCN(CCOc2ccc3[nH]c(=O)c4c(c3c2)NCCC4)CC1", "properties": {"plogp": {"source": 0.06, "target": 1.19, "change": 1.13}, "qed": {"source": 0.75, "target": 0.9, "change": 0.15}, "drd2": {"source": 0.4, "target": 0.66, "change": 0.26}, "bbbp": {"source": 0.57, "target": 0.97, "change": 0.4}, "mu... | bbbp+drd2+qed | CC[N+]1(CC)CCN(CCOc2ccc3[nH]c(=O)c4c(c3c2)NCCC4)CC1 | CCCN1CCC(Oc2ccc3[nH]c(=O)c4c(c3c2)NCCC4)CC1 | {
"plogp": {
"source": 0.06,
"target": 1.19,
"change": 1.13
},
"qed": {
"source": 0.75,
"target": 0.9,
"change": 0.15
},
"drd2": {
"source": 0.4,
"target": 0.66,
"change": 0.26
},
"bbbp": {
"source": 0.57,
"target": 0.97,
"change": 0.4
},
"mutagenicity":... | 2 | train | seen | CCCN1CCC(Oc2ccc3[nH]c(=O)c4c(c3c2)NCCC4)CC1 | bbbp+drd2+qed |
mumoinstruct:train:ca5a9c1f91b8a4f5 | 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(CCCOc2cccc(Br)c2)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": 0.69, "change": -0.37}, "qed": {"source": 0.25, "target": 0.4, "change": 0.15}, "drd2": {"source": 0.3, "target": 0.72, "change": 0.42}, "bbbp": {"source": 0.45, "target": 0.77, "cha... | bbbp+drd2+qed | O=C(Nc1ccc(OCCCN2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1)c1ccccc1 | OC(CN1CCN(CCCOc2cccc(Br)c2)CC1)(Cn1cncn1)c1ccc(F)cc1F | {
"plogp": {
"source": 1.06,
"target": 0.69,
"change": -0.37
},
"qed": {
"source": 0.25,
"target": 0.4,
"change": 0.15
},
"drd2": {
"source": 0.3,
"target": 0.72,
"change": 0.42
},
"bbbp": {
"source": 0.45,
"target": 0.77,
"change": 0.32
},
"mutagenicity... | 0 | train | seen | OC(CN1CCN(CCCOc2cccc(Br)c2)CC1)(Cn1cncn1)c1ccc(F)cc1F | bbbp+drd2+qed |
mumoinstruct:train:d64a68d66f5078eb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2nc3cc(Cl)ccc3c(NCCCNCc3cc(OC)c(OC)c(OC)c3)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES... | <SMILES> COc1ccc2nc3cc(Cl)ccc3c(NCCCNCCCN)c2c1 </SMILES> | {"source_smiles": "COc1ccc2nc3cc(Cl)ccc3c(NCCCNCc3cc(OC)c(OC)c(OC)c3)c2c1", "properties": {"plogp": {"source": 3.2, "target": 2.02, "change": -1.18}, "qed": {"source": 0.21, "target": 0.39, "change": 0.18}, "drd2": {"source": 0.02, "target": 0.52, "change": 0.5}, "bbbp": {"source": 0.55, "target": 0.91, "change": 0.36}... | bbbp+drd2+qed | COc1ccc2nc3cc(Cl)ccc3c(NCCCNCc3cc(OC)c(OC)c(OC)c3)c2c1 | COc1ccc2nc3cc(Cl)ccc3c(NCCCNCCCN)c2c1 | {
"plogp": {
"source": 3.2,
"target": 2.02,
"change": -1.18
},
"qed": {
"source": 0.21,
"target": 0.39,
"change": 0.18
},
"drd2": {
"source": 0.02,
"target": 0.52,
"change": 0.5
},
"bbbp": {
"source": 0.55,
"target": 0.91,
"change": 0.36
},
"mutagenicity... | 2 | train | seen | COc1ccc2nc3cc(Cl)ccc3c(NCCCNCCCN)c2c1 | bbbp+drd2+qed |
mumoinstruct:train:3fbe14c77a40564f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cccc2nc(-c3ccc(-c4cccc(CNCCNC(=O)c5ccnn5C)c4)cc3)[nH]c12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid S... | <SMILES> Cc1cccc2nc(-c3ccc(-c4cccc(CNCCN(C)C)c4)cc3)[nH]c12 </SMILES> | {"source_smiles": "Cc1cccc2nc(-c3ccc(-c4cccc(CNCCNC(=O)c5ccnn5C)c4)cc3)[nH]c12", "properties": {"plogp": {"source": 2.19, "target": 2.81, "change": 0.62}, "qed": {"source": 0.3, "target": 0.45, "change": 0.15}, "drd2": {"source": 0.03, "target": 0.32, "change": 0.29}, "bbbp": {"source": 0.6, "target": 0.9, "change": 0.... | bbbp+drd2+qed | Cc1cccc2nc(-c3ccc(-c4cccc(CNCCNC(=O)c5ccnn5C)c4)cc3)[nH]c12 | Cc1cccc2nc(-c3ccc(-c4cccc(CNCCN(C)C)c4)cc3)[nH]c12 | {
"plogp": {
"source": 2.19,
"target": 2.81,
"change": 0.62
},
"qed": {
"source": 0.3,
"target": 0.45,
"change": 0.15
},
"drd2": {
"source": 0.03,
"target": 0.32,
"change": 0.29
},
"bbbp": {
"source": 0.6,
"target": 0.9,
"change": 0.3
},
"mutagenicity": ... | 2 | train | seen | Cc1cccc2nc(-c3ccc(-c4cccc(CNCCN(C)C)c4)cc3)[nH]c12 | bbbp+drd2+qed |
mumoinstruct:train:f2cbdf1f91621147 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)CC1NC(C(=O)Nc2ccc(OCCO)cc2)C(c2cccc(Cl)c2F)C12C(=O)Nc1cc(Cl)ccc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only con... | <SMILES> CN1CCC(NC(=O)C2NC(CC(C)(C)C)C3(C(=O)Nc4cc(Cl)ccc43)C2c2cccc(Cl)c2F)C(F)C1 </SMILES> | {"source_smiles": "CC(C)(C)CC1NC(C(=O)Nc2ccc(OCCO)cc2)C(c2cccc(Cl)c2F)C12C(=O)Nc1cc(Cl)ccc12", "properties": {"plogp": {"source": 0.95, "target": -0.27, "change": -1.22}, "qed": {"source": 0.27, "target": 0.47, "change": 0.2}, "drd2": {"source": 0.03, "target": 0.25, "change": 0.22}, "bbbp": {"source": 0.27, "target": ... | bbbp+drd2+qed | CC(C)(C)CC1NC(C(=O)Nc2ccc(OCCO)cc2)C(c2cccc(Cl)c2F)C12C(=O)Nc1cc(Cl)ccc12 | CN1CCC(NC(=O)C2NC(CC(C)(C)C)C3(C(=O)Nc4cc(Cl)ccc43)C2c2cccc(Cl)c2F)C(F)C1 | {
"plogp": {
"source": 0.95,
"target": -0.27,
"change": -1.22
},
"qed": {
"source": 0.27,
"target": 0.47,
"change": 0.2
},
"drd2": {
"source": 0.03,
"target": 0.25,
"change": 0.22
},
"bbbp": {
"source": 0.27,
"target": 0.9,
"change": 0.63
},
"mutagenicit... | 0 | train | seen | CN1CCC(NC(=O)C2NC(CC(C)(C)C)C3(C(=O)Nc4cc(Cl)ccc43)C2c2cccc(Cl)c2F)C(F)C1 | bbbp+drd2+qed |
mumoinstruct:train:7c2b991d28dcd216 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your respons... | <SMILES> CC(C)Cc1[nH]c2c(c1-c1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 </SMILES> | {"source_smiles": "N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -29.18, "target": -18.13, "change": 11.05}, "qed": {"source": 0.16, "target": 0.45, "change": 0.29}, "drd2": {"source": 0.03, "target": 0.62, "change": 0.59}, "bbbp": {"sour... | bbbp+drd2+qed | N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | CC(C)Cc1[nH]c2c(c1-c1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | {
"plogp": {
"source": -29.18,
"target": -18.13,
"change": 11.05
},
"qed": {
"source": 0.16,
"target": 0.45,
"change": 0.29
},
"drd2": {
"source": 0.03,
"target": 0.62,
"change": 0.59
},
"bbbp": {
"source": 0.3,
"target": 0.94,
"change": 0.64
},
"mutagen... | 2 | train | seen | CC(C)Cc1[nH]c2c(c1-c1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | bbbp+drd2+qed |
mumoinstruct:train:d8df20ffe559f302 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC(O)Cc1cn(-c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)nn1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES... | <SMILES> CN1CCC(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)CC1 </SMILES> | {"source_smiles": "CCC(O)Cc1cn(-c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)nn1", "properties": {"plogp": {"source": -2.99, "target": -1.89, "change": 1.1}, "qed": {"source": 0.59, "target": 0.82, "change": 0.23}, "drd2": {"source": 0.02, "target": 0.68, "change": 0.66}, "bbbp": {"source": 0.75, "target": 0.98, "change": 0.2... | bbbp+drd2+qed | CCC(O)Cc1cn(-c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)nn1 | CN1CCC(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)CC1 | {
"plogp": {
"source": -2.99,
"target": -1.89,
"change": 1.1
},
"qed": {
"source": 0.59,
"target": 0.82,
"change": 0.23
},
"drd2": {
"source": 0.02,
"target": 0.68,
"change": 0.66
},
"bbbp": {
"source": 0.75,
"target": 0.98,
"change": 0.23
},
"mutagenici... | 4 | train | seen | CN1CCC(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:edf7a0116aaa50d1 | 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(CC(=O)O)cc2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain ... | <SMILES> COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(OC2CCCN(C)C2)n1 </SMILES> | {"source_smiles": "COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2ccc(CC(=O)O)cc2)n1", "properties": {"plogp": {"source": 2.04, "target": 0.73, "change": -1.31}, "qed": {"source": 0.35, "target": 0.57, "change": 0.22}, "drd2": {"source": 0.16, "target": 0.7, "change": 0.54}, "bbbp": {"source": 0.55, "target": 0.77, ... | bbbp+drd2+qed | COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2ccc(CC(=O)O)cc2)n1 | COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(OC2CCCN(C)C2)n1 | {
"plogp": {
"source": 2.04,
"target": 0.73,
"change": -1.31
},
"qed": {
"source": 0.35,
"target": 0.57,
"change": 0.22
},
"drd2": {
"source": 0.16,
"target": 0.7,
"change": 0.54
},
"bbbp": {
"source": 0.55,
"target": 0.77,
"change": 0.22
},
"mutagenicit... | 0 | train | seen | COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(OC2CCCN(C)C2)n1 | bbbp+drd2+qed |
mumoinstruct:train:5dd1f13e6dcdd102 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(c2ccnc3ccc(NC(=O)Cc4ccc(OCc5ccccc5)cc4)cc23)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES... | <SMILES> CN1CCN(c2ccnc3ccc(NC(=O)Cc4cccc(Cl)c4Cl)cc23)CC1 </SMILES> | {"source_smiles": "CN1CCN(c2ccnc3ccc(NC(=O)Cc4ccc(OCc5ccccc5)cc4)cc23)CC1", "properties": {"plogp": {"source": 2.84, "target": 2.55, "change": -0.29}, "qed": {"source": 0.43, "target": 0.66, "change": 0.23}, "drd2": {"source": 0.31, "target": 0.7, "change": 0.39}, "bbbp": {"source": 0.59, "target": 0.94, "change": 0.35... | bbbp+drd2+qed | CN1CCN(c2ccnc3ccc(NC(=O)Cc4ccc(OCc5ccccc5)cc4)cc23)CC1 | CN1CCN(c2ccnc3ccc(NC(=O)Cc4cccc(Cl)c4Cl)cc23)CC1 | {
"plogp": {
"source": 2.84,
"target": 2.55,
"change": -0.29
},
"qed": {
"source": 0.43,
"target": 0.66,
"change": 0.23
},
"drd2": {
"source": 0.31,
"target": 0.7,
"change": 0.39
},
"bbbp": {
"source": 0.59,
"target": 0.94,
"change": 0.35
},
"mutagenicit... | 1 | train | seen | CN1CCN(c2ccnc3ccc(NC(=O)Cc4cccc(Cl)c4Cl)cc23)CC1 | bbbp+drd2+qed |
mumoinstruct:train:2371bc13b6512c01 | 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> O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)C(F)(F)F </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(N2CCOCC2)nc1", "properties": {"plogp": {"source": 0.71, "target": 0.79, "change": 0.08}, "qed": {"source": 0.6, "target": 0.78, "change": 0.18}, "drd2": {"source": 0.46, "target": 0.97, "change": 0.51}, "bbbp": {"source": 0.67, "target": 0.97, "change": ... | bbbp+drd2+qed | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(N2CCOCC2)nc1 | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)C(F)(F)F | {
"plogp": {
"source": 0.71,
"target": 0.79,
"change": 0.08
},
"qed": {
"source": 0.6,
"target": 0.78,
"change": 0.18
},
"drd2": {
"source": 0.46,
"target": 0.97,
"change": 0.51
},
"bbbp": {
"source": 0.67,
"target": 0.97,
"change": 0.3
},
"mutagenicity"... | 2 | train | seen | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)C(F)(F)F | bbbp+drd2+qed |
mumoinstruct:train:e6bdee6bfc532890 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C=CCN1CCC23c4c5ccc(O)c4OC2C(=NN=C2CCC4(O)C6Cc7ccc(O)c8c7C4(CCN6CC=C)C2O8)CCC3(O)C1C5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response shou... | <SMILES> C=CCN1CCC23c4c5ccc(O)c4OC2C(=NNC(=O)c2ccccc2)CCC3(O)C1C5 </SMILES> | {"source_smiles": "C=CCN1CCC23c4c5ccc(O)c4OC2C(=NN=C2CCC4(O)C6Cc7ccc(O)c8c7C4(CCN6CC=C)C2O8)CCC3(O)C1C5", "properties": {"plogp": {"source": -28.59, "target": -26.81, "change": 1.78}, "qed": {"source": 0.29, "target": 0.5, "change": 0.21}, "drd2": {"source": 0.03, "target": 0.41, "change": 0.38}, "bbbp": {"source": 0.6... | bbbp+drd2+qed | C=CCN1CCC23c4c5ccc(O)c4OC2C(=NN=C2CCC4(O)C6Cc7ccc(O)c8c7C4(CCN6CC=C)C2O8)CCC3(O)C1C5 | C=CCN1CCC23c4c5ccc(O)c4OC2C(=NNC(=O)c2ccccc2)CCC3(O)C1C5 | {
"plogp": {
"source": -28.59,
"target": -26.81,
"change": 1.78
},
"qed": {
"source": 0.29,
"target": 0.5,
"change": 0.21
},
"drd2": {
"source": 0.03,
"target": 0.41,
"change": 0.38
},
"bbbp": {
"source": 0.62,
"target": 0.84,
"change": 0.22
},
"mutageni... | 1 | train | seen | C=CCN1CCC23c4c5ccc(O)c4OC2C(=NNC(=O)c2ccccc2)CCC3(O)C1C5 | bbbp+drd2+qed |
mumoinstruct:train:8e1d5b81f08e723f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc(C=Nc2ccc(N3CCN(CC(O)(Cn4cncn4)c4ccc(F)cc4F)CC3)cc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid... | <SMILES> OC(CN1CCN(c2cccc(C(F)(F)F)c2)CC1)(Cn1cncn1)c1ccc(F)cc1F </SMILES> | {"source_smiles": "Oc1ccc(C=Nc2ccc(N3CCN(CC(O)(Cn4cncn4)c4ccc(F)cc4F)CC3)cc2)cc1", "properties": {"plogp": {"source": 0.77, "target": 0.68, "change": -0.09}, "qed": {"source": 0.35, "target": 0.56, "change": 0.21}, "drd2": {"source": 0.16, "target": 0.52, "change": 0.36}, "bbbp": {"source": 0.31, "target": 0.85, "chang... | bbbp+drd2+qed | Oc1ccc(C=Nc2ccc(N3CCN(CC(O)(Cn4cncn4)c4ccc(F)cc4F)CC3)cc2)cc1 | OC(CN1CCN(c2cccc(C(F)(F)F)c2)CC1)(Cn1cncn1)c1ccc(F)cc1F | {
"plogp": {
"source": 0.77,
"target": 0.68,
"change": -0.09
},
"qed": {
"source": 0.35,
"target": 0.56,
"change": 0.21
},
"drd2": {
"source": 0.16,
"target": 0.52,
"change": 0.36
},
"bbbp": {
"source": 0.31,
"target": 0.85,
"change": 0.54
},
"mutagenici... | 5 | train | seen | OC(CN1CCN(c2cccc(C(F)(F)F)c2)CC1)(Cn1cncn1)c1ccc(F)cc1F | bbbp+drd2+qed |
mumoinstruct:train:be6871293958a44c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Clc1cccc(Nc2cncc(-c3cncc(NCCCc4cccnc4)c3)n2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES represe... | <SMILES> CN1CCN(CCCNc2cncc(-c3cncc(Nc4cccc(Cl)c4)n3)c2)CC1 </SMILES> | {"source_smiles": "Clc1cccc(Nc2cncc(-c3cncc(NCCCc4cccnc4)c3)n2)c1", "properties": {"plogp": {"source": 2.89, "target": 1.87, "change": -1.02}, "qed": {"source": 0.38, "target": 0.52, "change": 0.14}, "drd2": {"source": 0.02, "target": 0.23, "change": 0.21}, "bbbp": {"source": 0.56, "target": 0.83, "change": 0.27}, "mut... | bbbp+drd2+qed | Clc1cccc(Nc2cncc(-c3cncc(NCCCc4cccnc4)c3)n2)c1 | CN1CCN(CCCNc2cncc(-c3cncc(Nc4cccc(Cl)c4)n3)c2)CC1 | {
"plogp": {
"source": 2.89,
"target": 1.87,
"change": -1.02
},
"qed": {
"source": 0.38,
"target": 0.52,
"change": 0.14
},
"drd2": {
"source": 0.02,
"target": 0.23,
"change": 0.21
},
"bbbp": {
"source": 0.56,
"target": 0.83,
"change": 0.27
},
"mutagenici... | 2 | train | seen | CN1CCN(CCCNc2cncc(-c3cncc(Nc4cccc(Cl)c4)n3)c2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:b4d54154f1de0805 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(C(=O)OC)cc2)CCO1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES ... | <SMILES> CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 </SMILES> | {"source_smiles": "CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(C(=O)OC)cc2)CCO1", "properties": {"plogp": {"source": 0.7, "target": 1.0, "change": 0.3}, "qed": {"source": 0.46, "target": 0.69, "change": 0.23}, "drd2": {"source": 0.33, "target": 0.89, "change": 0.56}, "bbbp": {"source": 0.72, "target": 0.93, "change": 0.21}, "... | bbbp+drd2+qed | CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(C(=O)OC)cc2)CCO1 | CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 | {
"plogp": {
"source": 0.7,
"target": 1,
"change": 0.3
},
"qed": {
"source": 0.46,
"target": 0.69,
"change": 0.23
},
"drd2": {
"source": 0.33,
"target": 0.89,
"change": 0.56
},
"bbbp": {
"source": 0.72,
"target": 0.93,
"change": 0.21
},
"mutagenicity": {... | 4 | train | seen | CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 | bbbp+drd2+qed |
mumoinstruct:train:69a3e30a8fc231b6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(c1ccccn1)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 contain ... | <SMILES> CN(C)CCN1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 </SMILES> | {"source_smiles": "O=C(c1ccccn1)N1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1", "properties": {"plogp": {"source": 1.25, "target": 0.77, "change": -0.48}, "qed": {"source": 0.44, "target": 0.57, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.61, "change": 0.6}, "bbbp": {"source": 0.55, "target": 0.85, ... | bbbp+drd2+qed | O=C(c1ccccn1)N1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 | CN(C)CCN1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 | {
"plogp": {
"source": 1.25,
"target": 0.77,
"change": -0.48
},
"qed": {
"source": 0.44,
"target": 0.57,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0.61,
"change": 0.6
},
"bbbp": {
"source": 0.55,
"target": 0.85,
"change": 0.3
},
"mutagenicity... | 4 | train | seen | CN(C)CCN1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 | bbbp+drd2+qed |
mumoinstruct:train:46ccd4bca801d139 | 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)c2cc1OCCCN1CC(OC)C1 </SMILES> | {"source_smiles": "COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCn1c([N+](=O)[O-])cnc1C", "properties": {"plogp": {"source": 2.44, "target": 2.15, "change": -0.29}, "qed": {"source": 0.2, "target": 0.49, "change": 0.29}, "drd2": {"source": 0.01, "target": 0.48, "change": 0.47}, "bbbp": {"source": 0.68, "target": 0.93, "change"... | bbbp+drd2+qed | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCn1c([N+](=O)[O-])cnc1C | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CC(OC)C1 | {
"plogp": {
"source": 2.44,
"target": 2.15,
"change": -0.29
},
"qed": {
"source": 0.2,
"target": 0.49,
"change": 0.29
},
"drd2": {
"source": 0.01,
"target": 0.48,
"change": 0.47
},
"bbbp": {
"source": 0.68,
"target": 0.93,
"change": 0.25
},
"mutagenicit... | 2 | train | seen | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CC(OC)C1 | bbbp+drd2+qed |
mumoinstruct:train:715314532f3a58ca | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCc2cc(-c3ccc(O)cc3)cc3c2C1Cc1ccc(O)c(O)c1-3 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES repres... | <SMILES> CN1CCc2cc(OCCF)cc3c2C1Cc1ccc(O)c(O)c1-3 </SMILES> | {"source_smiles": "CN1CCc2cc(-c3ccc(O)cc3)cc3c2C1Cc1ccc(O)c(O)c1-3", "properties": {"plogp": {"source": -19.56, "target": -20.55, "change": -0.99}, "qed": {"source": 0.57, "target": 0.85, "change": 0.28}, "drd2": {"source": 0.07, "target": 0.78, "change": 0.71}, "bbbp": {"source": 0.77, "target": 0.99, "change": 0.22},... | bbbp+drd2+qed | CN1CCc2cc(-c3ccc(O)cc3)cc3c2C1Cc1ccc(O)c(O)c1-3 | CN1CCc2cc(OCCF)cc3c2C1Cc1ccc(O)c(O)c1-3 | {
"plogp": {
"source": -19.56,
"target": -20.55,
"change": -0.99
},
"qed": {
"source": 0.57,
"target": 0.85,
"change": 0.28
},
"drd2": {
"source": 0.07,
"target": 0.78,
"change": 0.71
},
"bbbp": {
"source": 0.77,
"target": 0.99,
"change": 0.22
},
"mutage... | 1 | train | seen | CN1CCc2cc(OCCF)cc3c2C1Cc1ccc(O)c(O)c1-3 | bbbp+drd2+qed |
mumoinstruct:train:dc708900c4b90c15 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNCc5ccccc5)cc4)c3)nn2CCCN2CCOCC2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only... | <SMILES> CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)c(Cl)c4)c3)nn2CCCN2CCOCC2)C1 </SMILES> | {"source_smiles": "CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNCc5ccccc5)cc4)c3)nn2CCCN2CCOCC2)C1", "properties": {"plogp": {"source": 1.95, "target": 2.0, "change": 0.05}, "qed": {"source": 0.24, "target": 0.37, "change": 0.13}, "drd2": {"source": 0.08, "target": 0.31, "change": 0.23}, "bbbp": {"source": 0.51, "target"... | bbbp+drd2+qed | CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNCc5ccccc5)cc4)c3)nn2CCCN2CCOCC2)C1 | CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)c(Cl)c4)c3)nn2CCCN2CCOCC2)C1 | {
"plogp": {
"source": 1.95,
"target": 2,
"change": 0.05
},
"qed": {
"source": 0.24,
"target": 0.37,
"change": 0.13
},
"drd2": {
"source": 0.08,
"target": 0.31,
"change": 0.23
},
"bbbp": {
"source": 0.51,
"target": 0.79,
"change": 0.28
},
"mutagenicity":... | 1 | train | seen | CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)c(Cl)c4)c3)nn2CCCN2CCOCC2)C1 | bbbp+drd2+qed |
mumoinstruct:train:78c77b0d4c534270 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)Oc1ccc(N2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)cc1NC(=O)c1cnccn1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a val... | <SMILES> CC(C)Oc1ccc(N2CCN(Cc3ccccc3)CC2)cc1NC(=O)c1cnccn1 </SMILES> | {"source_smiles": "CC(C)Oc1ccc(N2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)cc1NC(=O)c1cnccn1", "properties": {"plogp": {"source": 1.83, "target": 2.16, "change": 0.33}, "qed": {"source": 0.39, "target": 0.61, "change": 0.22}, "drd2": {"source": 0.05, "target": 0.28, "change": 0.23}, "bbbp": {"source": 0.5, "target": 0.8, "change... | bbbp+drd2+qed | CC(C)Oc1ccc(N2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)cc1NC(=O)c1cnccn1 | CC(C)Oc1ccc(N2CCN(Cc3ccccc3)CC2)cc1NC(=O)c1cnccn1 | {
"plogp": {
"source": 1.83,
"target": 2.16,
"change": 0.33
},
"qed": {
"source": 0.39,
"target": 0.61,
"change": 0.22
},
"drd2": {
"source": 0.05,
"target": 0.28,
"change": 0.23
},
"bbbp": {
"source": 0.5,
"target": 0.8,
"change": 0.3
},
"mutagenicity":... | 2 | train | seen | CC(C)Oc1ccc(N2CCN(Cc3ccccc3)CC2)cc1NC(=O)c1cnccn1 | bbbp+drd2+qed |
mumoinstruct:train:d14710fc6d43b66b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2c(Nc3ccc(Cc4ccccn4)cc3)c(C#N)cnc2cc1OCCCN1CCOCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILE... | <SMILES> COc1cc2c(Nc3ccc(Cl)cc3Cl)c(C#N)cnc2cc1OCCCN1CCOCC1 </SMILES> | {"source_smiles": "COc1cc2c(Nc3ccc(Cc4ccccn4)cc3)c(C#N)cnc2cc1OCCCN1CCOCC1", "properties": {"plogp": {"source": 2.45, "target": 2.8, "change": 0.35}, "qed": {"source": 0.3, "target": 0.43, "change": 0.13}, "drd2": {"source": 0.05, "target": 0.4, "change": 0.35}, "bbbp": {"source": 0.55, "target": 0.82, "change": 0.27},... | bbbp+drd2+qed | COc1cc2c(Nc3ccc(Cc4ccccn4)cc3)c(C#N)cnc2cc1OCCCN1CCOCC1 | COc1cc2c(Nc3ccc(Cl)cc3Cl)c(C#N)cnc2cc1OCCCN1CCOCC1 | {
"plogp": {
"source": 2.45,
"target": 2.8,
"change": 0.35
},
"qed": {
"source": 0.3,
"target": 0.43,
"change": 0.13
},
"drd2": {
"source": 0.05,
"target": 0.4,
"change": 0.35
},
"bbbp": {
"source": 0.55,
"target": 0.82,
"change": 0.27
},
"mutagenicity":... | 5 | train | seen | COc1cc2c(Nc3ccc(Cl)cc3Cl)c(C#N)cnc2cc1OCCCN1CCOCC1 | bbbp+drd2+qed |
mumoinstruct:train:d04ae7e1f5a831f8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1c(Nc2c(C#N)cncc2C=Cc2ccccc2OCCN2CCN(C)CC2)ccc2[nH]ccc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SM... | <SMILES> Cc1c(Nc2c(C#N)cncc2C=CCN2CCC(N)CC2)ccc2[nH]ccc12 </SMILES> | {"source_smiles": "Cc1c(Nc2c(C#N)cncc2C=Cc2ccccc2OCCN2CCN(C)CC2)ccc2[nH]ccc12", "properties": {"plogp": {"source": 2.38, "target": 1.33, "change": -1.05}, "qed": {"source": 0.35, "target": 0.62, "change": 0.27}, "drd2": {"source": 0.18, "target": 0.4, "change": 0.22}, "bbbp": {"source": 0.68, "target": 0.91, "change": ... | bbbp+drd2+qed | Cc1c(Nc2c(C#N)cncc2C=Cc2ccccc2OCCN2CCN(C)CC2)ccc2[nH]ccc12 | Cc1c(Nc2c(C#N)cncc2C=CCN2CCC(N)CC2)ccc2[nH]ccc12 | {
"plogp": {
"source": 2.38,
"target": 1.33,
"change": -1.05
},
"qed": {
"source": 0.35,
"target": 0.62,
"change": 0.27
},
"drd2": {
"source": 0.18,
"target": 0.4,
"change": 0.22
},
"bbbp": {
"source": 0.68,
"target": 0.91,
"change": 0.23
},
"mutagenicit... | 1 | train | seen | Cc1c(Nc2c(C#N)cncc2C=CCN2CCC(N)CC2)ccc2[nH]ccc12 | bbbp+drd2+qed |
mumoinstruct:train:a8c08250df221072 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(C(C)=O)ccc1OCCCN1CCC(C(O)(c2ccc(C)cc2)c2ccc(C)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid ... | <SMILES> COc1cc(C(C)=O)ccc1OCCCN1CCC(c2ccccc2)CC1 </SMILES> | {"source_smiles": "COc1cc(C(C)=O)ccc1OCCCN1CCC(C(O)(c2ccc(C)cc2)c2ccc(C)cc2)CC1", "properties": {"plogp": {"source": 3.37, "target": 2.99, "change": -0.38}, "qed": {"source": 0.28, "target": 0.51, "change": 0.23}, "drd2": {"source": 0.06, "target": 0.76, "change": 0.7}, "bbbp": {"source": 0.64, "target": 0.98, "change"... | bbbp+drd2+qed | COc1cc(C(C)=O)ccc1OCCCN1CCC(C(O)(c2ccc(C)cc2)c2ccc(C)cc2)CC1 | COc1cc(C(C)=O)ccc1OCCCN1CCC(c2ccccc2)CC1 | {
"plogp": {
"source": 3.37,
"target": 2.99,
"change": -0.38
},
"qed": {
"source": 0.28,
"target": 0.51,
"change": 0.23
},
"drd2": {
"source": 0.06,
"target": 0.76,
"change": 0.7
},
"bbbp": {
"source": 0.64,
"target": 0.98,
"change": 0.34
},
"mutagenicit... | 2 | train | seen | COc1cc(C(C)=O)ccc1OCCCN1CCC(c2ccccc2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:573e3d575a630f54 | 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> Oc1ccc2c3c1OC1c4[nH]c5ccc(F)cc5c4CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "NC(=NCc1ccc(N)cc1)Nc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5", "properties": {"plogp": {"source": -19.04, "target": -25.95, "change": -6.91}, "qed": {"source": 0.12, "target": 0.58, "change": 0.46}, "drd2": {"source": 0.29, "target": 1.0, "change": 0.71}, "bbbp": {"source": 0.72, "ta... | bbbp+drd2+qed | NC(=NCc1ccc(N)cc1)Nc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | Oc1ccc2c3c1OC1c4[nH]c5ccc(F)cc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -19.04,
"target": -25.95,
"change": -6.91
},
"qed": {
"source": 0.12,
"target": 0.58,
"change": 0.46
},
"drd2": {
"source": 0.29,
"target": 1,
"change": 0.71
},
"bbbp": {
"source": 0.72,
"target": 0.97,
"change": 0.25
},
"mutagenic... | 4 | train | seen | Oc1ccc2c3c1OC1c4[nH]c5ccc(F)cc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | bbbp+drd2+qed |
mumoinstruct:train:543f584488e6cf7a | 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> Cc1ccc(C(=O)NCCN2CCC(n3c(O)nc4ccccc43)CC2)cc1 </SMILES> | {"source_smiles": "CCOc1cc(OCC)cc(C(=O)NCCN2CCC(n3c(O)nc4ccccc43)CC2)c1", "properties": {"plogp": {"source": 1.65, "target": 1.61, "change": -0.04}, "qed": {"source": 0.52, "target": 0.72, "change": 0.2}, "drd2": {"source": 0.31, "target": 0.82, "change": 0.51}, "bbbp": {"source": 0.69, "target": 0.9, "change": 0.21}, ... | bbbp+drd2+qed | CCOc1cc(OCC)cc(C(=O)NCCN2CCC(n3c(O)nc4ccccc43)CC2)c1 | Cc1ccc(C(=O)NCCN2CCC(n3c(O)nc4ccccc43)CC2)cc1 | {
"plogp": {
"source": 1.65,
"target": 1.61,
"change": -0.04
},
"qed": {
"source": 0.52,
"target": 0.72,
"change": 0.2
},
"drd2": {
"source": 0.31,
"target": 0.82,
"change": 0.51
},
"bbbp": {
"source": 0.69,
"target": 0.9,
"change": 0.21
},
"mutagenicity... | 4 | train | seen | Cc1ccc(C(=O)NCCN2CCC(n3c(O)nc4ccccc43)CC2)cc1 | bbbp+drd2+qed |
mumoinstruct:train:bff9f482707e1013 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(CCCNC(=O)c1ccccc1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid S... | <SMILES> CC(CCCN(C)C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 </SMILES> | {"source_smiles": "CC(CCCNC(=O)c1ccccc1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1", "properties": {"plogp": {"source": 2.44, "target": 1.73, "change": -0.71}, "qed": {"source": 0.36, "target": 0.62, "change": 0.26}, "drd2": {"source": 0.01, "target": 0.25, "change": 0.24}, "bbbp": {"source": 0.44, "target": 0.81, "change"... | bbbp+drd2+qed | CC(CCCNC(=O)c1ccccc1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 | CC(CCCN(C)C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 | {
"plogp": {
"source": 2.44,
"target": 1.73,
"change": -0.71
},
"qed": {
"source": 0.36,
"target": 0.62,
"change": 0.26
},
"drd2": {
"source": 0.01,
"target": 0.25,
"change": 0.24
},
"bbbp": {
"source": 0.44,
"target": 0.81,
"change": 0.37
},
"mutagenici... | 2 | train | seen | CC(CCCN(C)C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 | bbbp+drd2+qed |
mumoinstruct:train:02272d23e70aaf0d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NCCc1c(C(CN)c2c[nH]c3cc(Br)ccc23)[nH]c2cc(C(CN)c3c[nH]c4cc(Br)ccc34)c(O)cc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only ... | <SMILES> NCCc1c(C(CN)c2c[nH]c3cc(Br)ccc23)[nH]c2ccc(O)cc12 </SMILES> | {"source_smiles": "NCCc1c(C(CN)c2c[nH]c3cc(Br)ccc23)[nH]c2cc(C(CN)c3c[nH]c4cc(Br)ccc34)c(O)cc12", "properties": {"plogp": {"source": 1.49, "target": 0.75, "change": -0.74}, "qed": {"source": 0.11, "target": 0.34, "change": 0.23}, "drd2": {"source": 0.04, "target": 0.57, "change": 0.53}, "bbbp": {"source": 0.2, "target"... | bbbp+drd2+qed | NCCc1c(C(CN)c2c[nH]c3cc(Br)ccc23)[nH]c2cc(C(CN)c3c[nH]c4cc(Br)ccc34)c(O)cc12 | NCCc1c(C(CN)c2c[nH]c3cc(Br)ccc23)[nH]c2ccc(O)cc12 | {
"plogp": {
"source": 1.49,
"target": 0.75,
"change": -0.74
},
"qed": {
"source": 0.11,
"target": 0.34,
"change": 0.23
},
"drd2": {
"source": 0.04,
"target": 0.57,
"change": 0.53
},
"bbbp": {
"source": 0.2,
"target": 0.53,
"change": 0.33
},
"mutagenicit... | 2 | train | seen | NCCc1c(C(CN)c2c[nH]c3cc(Br)ccc23)[nH]c2ccc(O)cc12 | bbbp+drd2+qed |
mumoinstruct:train:ca842c152248c75c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC12CCC3c4ccc(O)cc4CCC3C1C(O)C(O)C2O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES representation of... | <SMILES> CN(C)C1CCC2C3CCc4cc(O)ccc4C3CCC21C </SMILES> | {"source_smiles": "CC12CCC3c4ccc(O)cc4CCC3C1C(O)C(O)C2O", "properties": {"plogp": {"source": -1.76, "target": 0.44, "change": 2.2}, "qed": {"source": 0.59, "target": 0.84, "change": 0.25}, "drd2": {"source": 0.09, "target": 0.49, "change": 0.4}, "bbbp": {"source": 0.45, "target": 0.97, "change": 0.52}, "mutagenicity": ... | bbbp+drd2+qed | CC12CCC3c4ccc(O)cc4CCC3C1C(O)C(O)C2O | CN(C)C1CCC2C3CCc4cc(O)ccc4C3CCC21C | {
"plogp": {
"source": -1.76,
"target": 0.44,
"change": 2.2
},
"qed": {
"source": 0.59,
"target": 0.84,
"change": 0.25
},
"drd2": {
"source": 0.09,
"target": 0.49,
"change": 0.4
},
"bbbp": {
"source": 0.45,
"target": 0.97,
"change": 0.52
},
"mutagenicity... | 2 | train | seen | CN(C)C1CCC2C3CCc4cc(O)ccc4C3CCC21C | bbbp+drd2+qed |
mumoinstruct:train:5646594928b608bd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)c4ccccc4Cl)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(CCCN(C)C)CC3)cc21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)c4ccccc4Cl)CC3)cc21", "properties": {"plogp": {"source": 1.74, "target": 0.56, "change": -1.18}, "qed": {"source": 0.65, "target": 0.76, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.5, "change": 0.5}, "bbbp": {"source": 0.25, "target": 0.6, "change": 0.3... | bbbp+drd2+qed | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)c4ccccc4Cl)CC3)cc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CCCN(C)C)CC3)cc21 | {
"plogp": {
"source": 1.74,
"target": 0.56,
"change": -1.18
},
"qed": {
"source": 0.65,
"target": 0.76,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0.5,
"change": 0.5
},
"bbbp": {
"source": 0.25,
"target": 0.6,
"change": 0.35
},
"mutagenicity": {... | 4 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CCCN(C)C)CC3)cc21 | bbbp+drd2+qed |
mumoinstruct:train:e200ab86489b6e20 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#Cc1ccc2[nH]c(C3CCN(CCn4c(=O)ccc5ncc(Oc6ccc(S(N)(=O)=O)cc6)cc54)CC3)nc2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only co... | <SMILES> N#Cc1ccc2[nH]c(C3CCN(CCn4c(=O)ccc5ncc(F)cc54)CC3)nc2c1 </SMILES> | {"source_smiles": "N#Cc1ccc2[nH]c(C3CCN(CCn4c(=O)ccc5ncc(Oc6ccc(S(N)(=O)=O)cc6)cc54)CC3)nc2c1", "properties": {"plogp": {"source": 1.08, "target": 1.09, "change": 0.01}, "qed": {"source": 0.3, "target": 0.55, "change": 0.25}, "drd2": {"source": 0.06, "target": 0.4, "change": 0.34}, "bbbp": {"source": 0.33, "target": 0.... | bbbp+drd2+qed | N#Cc1ccc2[nH]c(C3CCN(CCn4c(=O)ccc5ncc(Oc6ccc(S(N)(=O)=O)cc6)cc54)CC3)nc2c1 | N#Cc1ccc2[nH]c(C3CCN(CCn4c(=O)ccc5ncc(F)cc54)CC3)nc2c1 | {
"plogp": {
"source": 1.08,
"target": 1.09,
"change": 0.01
},
"qed": {
"source": 0.3,
"target": 0.55,
"change": 0.25
},
"drd2": {
"source": 0.06,
"target": 0.4,
"change": 0.34
},
"bbbp": {
"source": 0.33,
"target": 0.81,
"change": 0.48
},
"mutagenicity"... | 4 | train | seen | N#Cc1ccc2[nH]c(C3CCN(CCn4c(=O)ccc5ncc(F)cc54)CC3)nc2c1 | bbbp+drd2+qed |
mumoinstruct:train:9efd5f8b1621b5fc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NN </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES represe... | <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN </SMILES> | {"source_smiles": "Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NN", "properties": {"plogp": {"source": -1.26, "target": -0.6, "change": 0.66}, "qed": {"source": 0.35, "target": 0.78, "change": 0.43}, "drd2": {"source": 0.06, "target": 0.37, "change": 0.31}, "bbbp": {"source": 0.28, "target": 0.69, "change": 0.41}, "mut... | bbbp+drd2+qed | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NN | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN | {
"plogp": {
"source": -1.26,
"target": -0.6,
"change": 0.66
},
"qed": {
"source": 0.35,
"target": 0.78,
"change": 0.43
},
"drd2": {
"source": 0.06,
"target": 0.37,
"change": 0.31
},
"bbbp": {
"source": 0.28,
"target": 0.69,
"change": 0.41
},
"mutagenici... | 1 | train | seen | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN | bbbp+drd2+qed |
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