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:48fdcb48a9ce6c55 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)OC(=O)N1CCC2(CC1)c1ccc(-c3cccc(C#N)c3)cc1CCN2CC(=O)Nc1cc(Cl)cc(Cl)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only ... | <SMILES> CN1CCC2(CC1)c1ccc(-c3cccc(C#N)c3)cc1CCN2CC(=O)Nc1cc(Cl)cc(Cl)c1 </SMILES> | {"source_smiles": "CC(C)(C)OC(=O)N1CCC2(CC1)c1ccc(-c3cccc(C#N)c3)cc1CCN2CC(=O)Nc1cc(Cl)cc(Cl)c1", "properties": {"plogp": {"source": 3.16, "target": 2.41, "change": -0.75}, "qed": {"source": 0.34, "target": 0.46, "change": 0.12}, "drd2": {"source": 0.14, "target": 0.94, "change": 0.8}, "bbbp": {"source": 0.72, "target"... | bbbp+drd2+qed | CC(C)(C)OC(=O)N1CCC2(CC1)c1ccc(-c3cccc(C#N)c3)cc1CCN2CC(=O)Nc1cc(Cl)cc(Cl)c1 | CN1CCC2(CC1)c1ccc(-c3cccc(C#N)c3)cc1CCN2CC(=O)Nc1cc(Cl)cc(Cl)c1 | {
"plogp": {
"source": 3.16,
"target": 2.41,
"change": -0.75
},
"qed": {
"source": 0.34,
"target": 0.46,
"change": 0.12
},
"drd2": {
"source": 0.14,
"target": 0.94,
"change": 0.8
},
"bbbp": {
"source": 0.72,
"target": 0.96,
"change": 0.24
},
"mutagenicit... | 1 | train | seen | CN1CCC2(CC1)c1ccc(-c3cccc(C#N)c3)cc1CCN2CC(=O)Nc1cc(Cl)cc(Cl)c1 | bbbp+drd2+qed |
mumoinstruct:train:00c8fe2e7916e598 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(CC(=O)N1CCCN(C(=O)Nc2ccc(C(=O)O)cc2)CC1)Cc1cc(F)c(F)cc1F </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid S... | <SMILES> NC(CC(=O)N1CCCN(Cc2ccccc2)CC1)Cc1cc(F)c(F)cc1F </SMILES> | {"source_smiles": "NC(CC(=O)N1CCCN(C(=O)Nc2ccc(C(=O)O)cc2)CC1)Cc1cc(F)c(F)cc1F", "properties": {"plogp": {"source": -2.81, "target": -2.4, "change": 0.41}, "qed": {"source": 0.55, "target": 0.75, "change": 0.2}, "drd2": {"source": 0.01, "target": 0.66, "change": 0.65}, "bbbp": {"source": 0.51, "target": 0.98, "change":... | bbbp+drd2+qed | NC(CC(=O)N1CCCN(C(=O)Nc2ccc(C(=O)O)cc2)CC1)Cc1cc(F)c(F)cc1F | NC(CC(=O)N1CCCN(Cc2ccccc2)CC1)Cc1cc(F)c(F)cc1F | {
"plogp": {
"source": -2.81,
"target": -2.4,
"change": 0.41
},
"qed": {
"source": 0.55,
"target": 0.75,
"change": 0.2
},
"drd2": {
"source": 0.01,
"target": 0.66,
"change": 0.65
},
"bbbp": {
"source": 0.51,
"target": 0.98,
"change": 0.47
},
"mutagenicit... | 1 | train | seen | NC(CC(=O)N1CCCN(Cc2ccccc2)CC1)Cc1cc(F)c(F)cc1F | bbbp+drd2+qed |
mumoinstruct:train:82b0fd21b8daea73 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N=C(N)NCCCNCc1c[nH]c2ccccc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES representation of the mod... | <SMILES> NCCCNCc1c[nH]c2ccccc12 </SMILES> | {"source_smiles": "N=C(N)NCCCNCc1c[nH]c2ccccc12", "properties": {"plogp": {"source": 0.3, "target": 0.89, "change": 0.59}, "qed": {"source": 0.3, "target": 0.65, "change": 0.35}, "drd2": {"source": 0.06, "target": 0.42, "change": 0.36}, "bbbp": {"source": 0.71, "target": 0.95, "change": 0.24}, "mutagenicity": {"source"... | bbbp+drd2+qed | N=C(N)NCCCNCc1c[nH]c2ccccc12 | NCCCNCc1c[nH]c2ccccc12 | {
"plogp": {
"source": 0.3,
"target": 0.89,
"change": 0.59
},
"qed": {
"source": 0.3,
"target": 0.65,
"change": 0.35
},
"drd2": {
"source": 0.06,
"target": 0.42,
"change": 0.36
},
"bbbp": {
"source": 0.71,
"target": 0.95,
"change": 0.24
},
"mutagenicity"... | 0 | train | seen | NCCCNCc1c[nH]c2ccccc12 | bbbp+drd2+qed |
mumoinstruct:train:be0eb9136c504ef3 | 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)CCc1ccc(Cl)c(Cl)c1)CC2 </SMILES> | {"source_smiles": "COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1ccc(OCc3ccccc3)cc1)CC2", "properties": {"plogp": {"source": -0.93, "target": -1.17, "change": -0.24}, "qed": {"source": 0.36, "target": 0.55, "change": 0.19}, "drd2": {"source": 0.09, "target": 0.77, "change": 0.68}, "bbbp": {"source": 0.65, "target": 0.9, "change": ... | bbbp+drd2+qed | COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1ccc(OCc3ccccc3)cc1)CC2 | COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1ccc(Cl)c(Cl)c1)CC2 | {
"plogp": {
"source": -0.93,
"target": -1.17,
"change": -0.24
},
"qed": {
"source": 0.36,
"target": 0.55,
"change": 0.19
},
"drd2": {
"source": 0.09,
"target": 0.77,
"change": 0.68
},
"bbbp": {
"source": 0.65,
"target": 0.9,
"change": 0.25
},
"mutagenic... | 2 | train | seen | COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1ccc(Cl)c(Cl)c1)CC2 | bbbp+drd2+qed |
mumoinstruct:train:ad5561c53809aef3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1c(Nc2c(C#N)cncc2C=Cc2cccc(CN3CCC(O)CC3)n2)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=CCCN2CCC(N)C2)ccc2[nH]ccc12 </SMILES> | {"source_smiles": "Cc1c(Nc2c(C#N)cncc2C=Cc2cccc(CN3CCC(O)CC3)n2)ccc2[nH]ccc12", "properties": {"plogp": {"source": 2.01, "target": 0.74, "change": -1.27}, "qed": {"source": 0.37, "target": 0.6, "change": 0.23}, "drd2": {"source": 0.07, "target": 0.37, "change": 0.3}, "bbbp": {"source": 0.49, "target": 0.84, "change": 0... | bbbp+drd2+qed | Cc1c(Nc2c(C#N)cncc2C=Cc2cccc(CN3CCC(O)CC3)n2)ccc2[nH]ccc12 | Cc1c(Nc2c(C#N)cncc2C=CCCN2CCC(N)C2)ccc2[nH]ccc12 | {
"plogp": {
"source": 2.01,
"target": 0.74,
"change": -1.27
},
"qed": {
"source": 0.37,
"target": 0.6,
"change": 0.23
},
"drd2": {
"source": 0.07,
"target": 0.37,
"change": 0.3
},
"bbbp": {
"source": 0.49,
"target": 0.84,
"change": 0.35
},
"mutagenicity... | 0 | train | seen | Cc1c(Nc2c(C#N)cncc2C=CCCN2CCC(N)C2)ccc2[nH]ccc12 | bbbp+drd2+qed |
mumoinstruct:train:3ef40af3011ece9a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccccc1N1CCN(CC(O)COc2ccc3c(c2)SCC(=O)N3)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES repres... | <SMILES> COc1ccccc1N1CCN(CC(O)COc2ccc3c(c2)CCC3)CC1 </SMILES> | {"source_smiles": "COc1ccccc1N1CCN(CC(O)COc2ccc3c(c2)SCC(=O)N3)CC1", "properties": {"plogp": {"source": 0.3, "target": 0.99, "change": 0.69}, "qed": {"source": 0.7, "target": 0.8, "change": 0.1}, "drd2": {"source": 0.05, "target": 0.83, "change": 0.78}, "bbbp": {"source": 0.57, "target": 0.97, "change": 0.4}, "mutageni... | bbbp+drd2+qed | COc1ccccc1N1CCN(CC(O)COc2ccc3c(c2)SCC(=O)N3)CC1 | COc1ccccc1N1CCN(CC(O)COc2ccc3c(c2)CCC3)CC1 | {
"plogp": {
"source": 0.3,
"target": 0.99,
"change": 0.69
},
"qed": {
"source": 0.7,
"target": 0.8,
"change": 0.1
},
"drd2": {
"source": 0.05,
"target": 0.83,
"change": 0.78
},
"bbbp": {
"source": 0.57,
"target": 0.97,
"change": 0.4
},
"mutagenicity": {... | 2 | train | seen | COc1ccccc1N1CCN(CC(O)COc2ccc3c(c2)CCC3)CC1 | bbbp+drd2+qed |
mumoinstruct:train:722f5222d2cbe037 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(Oc2ccc(C(=O)NC(CN3CCN(c4cccc(O)c4)C(C)C3)C(C)C)cc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a vali... | <SMILES> CC(C)C(CN1CCN(c2cccc(O)c2)C(C)C1)NC(=O)c1ccc(-c2ccccc2)cc1 </SMILES> | {"source_smiles": "COc1ccc(Oc2ccc(C(=O)NC(CN3CCN(c4cccc(O)c4)C(C)C3)C(C)C)cc2)cc1", "properties": {"plogp": {"source": 1.97, "target": 2.0, "change": 0.03}, "qed": {"source": 0.42, "target": 0.52, "change": 0.1}, "drd2": {"source": 0.15, "target": 0.57, "change": 0.42}, "bbbp": {"source": 0.42, "target": 0.67, "change"... | bbbp+drd2+qed | COc1ccc(Oc2ccc(C(=O)NC(CN3CCN(c4cccc(O)c4)C(C)C3)C(C)C)cc2)cc1 | CC(C)C(CN1CCN(c2cccc(O)c2)C(C)C1)NC(=O)c1ccc(-c2ccccc2)cc1 | {
"plogp": {
"source": 1.97,
"target": 2,
"change": 0.03
},
"qed": {
"source": 0.42,
"target": 0.52,
"change": 0.1
},
"drd2": {
"source": 0.15,
"target": 0.57,
"change": 0.42
},
"bbbp": {
"source": 0.42,
"target": 0.67,
"change": 0.25
},
"mutagenicity": ... | 1 | train | seen | CC(C)C(CN1CCN(c2cccc(O)c2)C(C)C1)NC(=O)c1ccc(-c2ccccc2)cc1 | bbbp+drd2+qed |
mumoinstruct:train:892baafed00dd347 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CCc1ccccc1)c1cc(F)ccc1OCC(O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a v... | <SMILES> O=C(CCc1ccccc1)c1cc(F)ccc1OCC(O)CN1CCN(c2ccc(Cl)c(Cl)c2)CC1 </SMILES> | {"source_smiles": "O=C(CCc1ccccc1)c1cc(F)ccc1OCC(O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1", "properties": {"plogp": {"source": 1.66, "target": 2.67, "change": 1.01}, "qed": {"source": 0.24, "target": 0.35, "change": 0.11}, "drd2": {"source": 0.38, "target": 0.97, "change": 0.59}, "bbbp": {"source": 0.36, "target": 0.57, "ch... | bbbp+drd2+qed | O=C(CCc1ccccc1)c1cc(F)ccc1OCC(O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 | O=C(CCc1ccccc1)c1cc(F)ccc1OCC(O)CN1CCN(c2ccc(Cl)c(Cl)c2)CC1 | {
"plogp": {
"source": 1.66,
"target": 2.67,
"change": 1.01
},
"qed": {
"source": 0.24,
"target": 0.35,
"change": 0.11
},
"drd2": {
"source": 0.38,
"target": 0.97,
"change": 0.59
},
"bbbp": {
"source": 0.36,
"target": 0.57,
"change": 0.21
},
"mutagenicit... | 4 | train | seen | O=C(CCc1ccccc1)c1cc(F)ccc1OCC(O)CN1CCN(c2ccc(Cl)c(Cl)c2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:f4cf5e3afbdde89b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)N1CCC(NC(=O)c2cc3cc(OCc4ccccc4)ccc3n2Cc2cc(-c3ccc(Cl)s3)on2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain ... | <SMILES> CC(C)N1CCC(NC(=O)c2cc3cccc(Cl)c3n2Cc2cc(-c3ccc(Cl)s3)on2)CC1 </SMILES> | {"source_smiles": "CC(C)N1CCC(NC(=O)c2cc3cc(OCc4ccccc4)ccc3n2Cc2cc(-c3ccc(Cl)s3)on2)CC1", "properties": {"plogp": {"source": 3.83, "target": 3.11, "change": -0.72}, "qed": {"source": 0.2, "target": 0.33, "change": 0.13}, "drd2": {"source": 0.12, "target": 0.36, "change": 0.24}, "bbbp": {"source": 0.62, "target": 0.91, ... | bbbp+drd2+qed | CC(C)N1CCC(NC(=O)c2cc3cc(OCc4ccccc4)ccc3n2Cc2cc(-c3ccc(Cl)s3)on2)CC1 | CC(C)N1CCC(NC(=O)c2cc3cccc(Cl)c3n2Cc2cc(-c3ccc(Cl)s3)on2)CC1 | {
"plogp": {
"source": 3.83,
"target": 3.11,
"change": -0.72
},
"qed": {
"source": 0.2,
"target": 0.33,
"change": 0.13
},
"drd2": {
"source": 0.12,
"target": 0.36,
"change": 0.24
},
"bbbp": {
"source": 0.62,
"target": 0.91,
"change": 0.29
},
"mutagenicit... | 4 | train | seen | CC(C)N1CCC(NC(=O)c2cc3cccc(Cl)c3n2Cc2cc(-c3ccc(Cl)s3)on2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:8b04f3a6d365a6c0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=c1[nH]c2[nH]c(-c3ccc(OCc4ccccc4)cc3)cc2c(=O)n1CCN1CCN(c2ccccc2Cl)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contai... | <SMILES> O=c1[nH]c2[nH]c(-c3ccccc3Cl)cc2c(=O)n1CCN1CCN(c2ccccc2Cl)CC1 </SMILES> | {"source_smiles": "O=c1[nH]c2[nH]c(-c3ccc(OCc4ccccc4)cc3)cc2c(=O)n1CCN1CCN(c2ccccc2Cl)CC1", "properties": {"plogp": {"source": 2.3, "target": 1.67, "change": -0.63}, "qed": {"source": 0.29, "target": 0.45, "change": 0.16}, "drd2": {"source": 0.24, "target": 0.45, "change": 0.21}, "bbbp": {"source": 0.5, "target": 0.79,... | bbbp+drd2+qed | O=c1[nH]c2[nH]c(-c3ccc(OCc4ccccc4)cc3)cc2c(=O)n1CCN1CCN(c2ccccc2Cl)CC1 | O=c1[nH]c2[nH]c(-c3ccccc3Cl)cc2c(=O)n1CCN1CCN(c2ccccc2Cl)CC1 | {
"plogp": {
"source": 2.3,
"target": 1.67,
"change": -0.63
},
"qed": {
"source": 0.29,
"target": 0.45,
"change": 0.16
},
"drd2": {
"source": 0.24,
"target": 0.45,
"change": 0.21
},
"bbbp": {
"source": 0.5,
"target": 0.79,
"change": 0.29
},
"mutagenicity... | 2 | train | seen | O=c1[nH]c2[nH]c(-c3ccccc3Cl)cc2c(=O)n1CCN1CCN(c2ccccc2Cl)CC1 | bbbp+drd2+qed |
mumoinstruct:train:3b3a987a9d62ea96 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)c1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES repres... | <SMILES> CN(C)CCCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 </SMILES> | {"source_smiles": "O=C(COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)c1ccccc1", "properties": {"plogp": {"source": 2.65, "target": 1.88, "change": -0.77}, "qed": {"source": 0.52, "target": 0.7, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.25, "change": 0.25}, "bbbp": {"source": 0.2, "target": 0.86, "change": 0.66}, "mutag... | bbbp+drd2+qed | O=C(COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)c1ccccc1 | CN(C)CCCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 | {
"plogp": {
"source": 2.65,
"target": 1.88,
"change": -0.77
},
"qed": {
"source": 0.52,
"target": 0.7,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0.25,
"change": 0.25
},
"bbbp": {
"source": 0.2,
"target": 0.86,
"change": 0.66
},
"mutagenicity": ... | 1 | train | seen | CN(C)CCCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 | bbbp+drd2+qed |
mumoinstruct:train:7d7fa30654c4db9b | 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> Cc1ccc(OCCCN2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 </SMILES> | {"source_smiles": "O=C(Nc1ccc(OCCCN2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1)c1ccccc1", "properties": {"plogp": {"source": 1.06, "target": 0.48, "change": -0.58}, "qed": {"source": 0.25, "target": 0.46, "change": 0.21}, "drd2": {"source": 0.3, "target": 0.61, "change": 0.31}, "bbbp": {"source": 0.45, "target": 0.68, "ch... | bbbp+drd2+qed | O=C(Nc1ccc(OCCCN2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1)c1ccccc1 | Cc1ccc(OCCCN2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 | {
"plogp": {
"source": 1.06,
"target": 0.48,
"change": -0.58
},
"qed": {
"source": 0.25,
"target": 0.46,
"change": 0.21
},
"drd2": {
"source": 0.3,
"target": 0.61,
"change": 0.31
},
"bbbp": {
"source": 0.45,
"target": 0.68,
"change": 0.23
},
"mutagenicit... | 5 | train | seen | Cc1ccc(OCCCN2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 | bbbp+drd2+qed |
mumoinstruct:train:1d1d6630f4d4df78 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccc(C)cc5)ccn4)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(NC(=O)c4cc(-c5ccc(C)cc5)ccn4)cc3F)ccnc2cc1OCCCN1CCOCC1", "properties": {"plogp": {"source": 3.67, "target": 1.95, "change": -1.72}, "qed": {"source": 0.16, "target": 0.43, "change": 0.27}, "drd2": {"source": 0.04, "target": 0.45, "change": 0.41}, "bbbp": {"source": 0.58, "target": 0.9... | bbbp+drd2+qed | COc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccc(C)cc5)ccn4)cc3F)ccnc2cc1OCCCN1CCOCC1 | COc1cc2c(Oc3ccc(N)cc3F)ccnc2cc1OCCCN1CCOCC1 | {
"plogp": {
"source": 3.67,
"target": 1.95,
"change": -1.72
},
"qed": {
"source": 0.16,
"target": 0.43,
"change": 0.27
},
"drd2": {
"source": 0.04,
"target": 0.45,
"change": 0.41
},
"bbbp": {
"source": 0.58,
"target": 0.94,
"change": 0.36
},
"mutagenici... | 2 | train | seen | COc1cc2c(Oc3ccc(N)cc3F)ccnc2cc1OCCCN1CCOCC1 | bbbp+drd2+qed |
mumoinstruct:train:d29ae8d0e854c112 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CCc1ccccc1)c1cc(F)ccc1OCC(O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a v... | <SMILES> O=C(CCc1ccccc1)c1cc(F)ccc1OCC(O)CN1CCN(c2ccc(F)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": 1.96, "change": 0.3}, "qed": {"source": 0.24, "target": 0.44, "change": 0.2}, "drd2": {"source": 0.38, "target": 0.89, "change": 0.51}, "bbbp": {"source": 0.36, "target": 0.66, "chan... | bbbp+drd2+qed | O=C(CCc1ccccc1)c1cc(F)ccc1OCC(O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 | O=C(CCc1ccccc1)c1cc(F)ccc1OCC(O)CN1CCN(c2ccc(F)cc2)CC1 | {
"plogp": {
"source": 1.66,
"target": 1.96,
"change": 0.3
},
"qed": {
"source": 0.24,
"target": 0.44,
"change": 0.2
},
"drd2": {
"source": 0.38,
"target": 0.89,
"change": 0.51
},
"bbbp": {
"source": 0.36,
"target": 0.66,
"change": 0.3
},
"mutagenicity":... | 2 | train | seen | O=C(CCc1ccccc1)c1cc(F)ccc1OCC(O)CN1CCN(c2ccc(F)cc2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:653d9d0e8eedb7cd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCCc1ccc(C2=CCN(CCOc3ccc(CC(OCC)C(=O)O)cc3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES rep... | <SMILES> CCOC(Cc1ccc(OCCN2CC=C(c3ccc(F)cc3)CC2)cc1)C(=O)O </SMILES> | {"source_smiles": "CCCc1ccc(C2=CCN(CCOc3ccc(CC(OCC)C(=O)O)cc3)CC2)cc1", "properties": {"plogp": {"source": 2.12, "target": 1.61, "change": -0.51}, "qed": {"source": 0.51, "target": 0.64, "change": 0.13}, "drd2": {"source": 0.34, "target": 0.69, "change": 0.35}, "bbbp": {"source": 0.52, "target": 0.81, "change": 0.29}, ... | bbbp+drd2+qed | CCCc1ccc(C2=CCN(CCOc3ccc(CC(OCC)C(=O)O)cc3)CC2)cc1 | CCOC(Cc1ccc(OCCN2CC=C(c3ccc(F)cc3)CC2)cc1)C(=O)O | {
"plogp": {
"source": 2.12,
"target": 1.61,
"change": -0.51
},
"qed": {
"source": 0.51,
"target": 0.64,
"change": 0.13
},
"drd2": {
"source": 0.34,
"target": 0.69,
"change": 0.35
},
"bbbp": {
"source": 0.52,
"target": 0.81,
"change": 0.29
},
"mutagenici... | 4 | train | seen | CCOC(Cc1ccc(OCCN2CC=C(c3ccc(F)cc3)CC2)cc1)C(=O)O | bbbp+drd2+qed |
mumoinstruct:train:25dde1ee3d15bb8e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cn(C2CCCN(Cc3ccc(C(=O)O)c(Oc4cccc(Cl)c4)c3F)C2)c(=O)[nH]c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a val... | <SMILES> Cc1cn(C2CCCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C2)c(=O)[nH]c1=O </SMILES> | {"source_smiles": "Cc1cn(C2CCCN(Cc3ccc(C(=O)O)c(Oc4cccc(Cl)c4)c3F)C2)c(=O)[nH]c1=O", "properties": {"plogp": {"source": 1.18, "target": 1.79, "change": 0.61}, "qed": {"source": 0.54, "target": 0.67, "change": 0.13}, "drd2": {"source": 0.2, "target": 0.75, "change": 0.55}, "bbbp": {"source": 0.56, "target": 0.77, "chang... | bbbp+drd2+qed | Cc1cn(C2CCCN(Cc3ccc(C(=O)O)c(Oc4cccc(Cl)c4)c3F)C2)c(=O)[nH]c1=O | Cc1cn(C2CCCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C2)c(=O)[nH]c1=O | {
"plogp": {
"source": 1.18,
"target": 1.79,
"change": 0.61
},
"qed": {
"source": 0.54,
"target": 0.67,
"change": 0.13
},
"drd2": {
"source": 0.2,
"target": 0.75,
"change": 0.55
},
"bbbp": {
"source": 0.56,
"target": 0.77,
"change": 0.21
},
"mutagenicity... | 2 | train | seen | Cc1cn(C2CCCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C2)c(=O)[nH]c1=O | 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> Fc1ccccc1Cn1c(NC2CCN(CCc3ccccc3)CC2)nc2ccccc21 </SMILES> | {"source_smiles": "O=C(OCc1ccccc1)Oc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1", "properties": {"plogp": {"source": 4.03, "target": 3.25, "change": -0.78}, "qed": {"source": 0.14, "target": 0.43, "change": 0.29}, "drd2": {"source": 0.11, "target": 0.63, "change": 0.52}, "bbbp": {"source": 0.73, "target": 0.97, "ch... | bbbp+drd2+qed | O=C(OCc1ccccc1)Oc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 | Fc1ccccc1Cn1c(NC2CCN(CCc3ccccc3)CC2)nc2ccccc21 | {
"plogp": {
"source": 4.03,
"target": 3.25,
"change": -0.78
},
"qed": {
"source": 0.14,
"target": 0.43,
"change": 0.29
},
"drd2": {
"source": 0.11,
"target": 0.63,
"change": 0.52
},
"bbbp": {
"source": 0.73,
"target": 0.97,
"change": 0.24
},
"mutagenici... | 1 | train | seen | Fc1ccccc1Cn1c(NC2CCN(CCc3ccccc3)CC2)nc2ccccc21 | bbbp+drd2+qed |
mumoinstruct:train:e1add54b37aa3ca8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(Nc2nc(Nc3ccc(C)cc3)nc(N3CCN(CCNc4ccnc5cc(Cl)ccc45)CC3)n2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a... | <SMILES> Clc1ccc2c(NCCN3CCN(c4ccnc5cc(Cl)ccc45)CC3)ccnc2c1 </SMILES> | {"source_smiles": "Cc1ccc(Nc2nc(Nc3ccc(C)cc3)nc(N3CCN(CCNc4ccnc5cc(Cl)ccc45)CC3)n2)cc1", "properties": {"plogp": {"source": 3.47, "target": 3.02, "change": -0.45}, "qed": {"source": 0.18, "target": 0.44, "change": 0.26}, "drd2": {"source": 0.03, "target": 0.69, "change": 0.66}, "bbbp": {"source": 0.47, "target": 0.9, "... | bbbp+drd2+qed | Cc1ccc(Nc2nc(Nc3ccc(C)cc3)nc(N3CCN(CCNc4ccnc5cc(Cl)ccc45)CC3)n2)cc1 | Clc1ccc2c(NCCN3CCN(c4ccnc5cc(Cl)ccc45)CC3)ccnc2c1 | {
"plogp": {
"source": 3.47,
"target": 3.02,
"change": -0.45
},
"qed": {
"source": 0.18,
"target": 0.44,
"change": 0.26
},
"drd2": {
"source": 0.03,
"target": 0.69,
"change": 0.66
},
"bbbp": {
"source": 0.47,
"target": 0.9,
"change": 0.43
},
"mutagenicit... | 1 | train | seen | Clc1ccc2c(NCCN3CCN(c4ccnc5cc(Cl)ccc45)CC3)ccnc2c1 | bbbp+drd2+qed |
mumoinstruct:train:c42ee0219b466b47 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=N)NC(=O)N1CCN(c2ccc(N3CC(CNC(C)=O)OC3=O)cc2F)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES r... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Cl)o4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=N)NC(=O)N1CCN(c2ccc(N3CC(CNC(C)=O)OC3=O)cc2F)CC1", "properties": {"plogp": {"source": -0.93, "target": 0.47, "change": 1.4}, "qed": {"source": 0.5, "target": 0.73, "change": 0.23}, "drd2": {"source": 0.0, "target": 0.51, "change": 0.51}, "bbbp": {"source": 0.45, "target": 0.66, "change": 0.21}, "... | bbbp+drd2+qed | CC(=N)NC(=O)N1CCN(c2ccc(N3CC(CNC(C)=O)OC3=O)cc2F)CC1 | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Cl)o4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -0.93,
"target": 0.47,
"change": 1.4
},
"qed": {
"source": 0.5,
"target": 0.73,
"change": 0.23
},
"drd2": {
"source": 0,
"target": 0.51,
"change": 0.51
},
"bbbp": {
"source": 0.45,
"target": 0.66,
"change": 0.21
},
"mutagenicity": ... | 4 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Cl)o4)CC3)c(F)c2)C(=O)O1 | bbbp+drd2+qed |
mumoinstruct:train:64ebc8ea25b2b233 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(=O)c1cccc(CNCc2ccc(-c3cccc(-c4nc5ccccc5[nH]4)c3)cc2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMI... | <SMILES> CN(C)CCNCc1ccc(-c2cccc(-c3nc4ccccc4[nH]3)c2)cc1 </SMILES> | {"source_smiles": "NC(=O)c1cccc(CNCc2ccc(-c3cccc(-c4nc5ccccc5[nH]4)c3)cc2)c1", "properties": {"plogp": {"source": 3.25, "target": 2.81, "change": -0.44}, "qed": {"source": 0.33, "target": 0.47, "change": 0.14}, "drd2": {"source": 0.02, "target": 0.26, "change": 0.24}, "bbbp": {"source": 0.64, "target": 0.94, "change": ... | bbbp+drd2+qed | NC(=O)c1cccc(CNCc2ccc(-c3cccc(-c4nc5ccccc5[nH]4)c3)cc2)c1 | CN(C)CCNCc1ccc(-c2cccc(-c3nc4ccccc4[nH]3)c2)cc1 | {
"plogp": {
"source": 3.25,
"target": 2.81,
"change": -0.44
},
"qed": {
"source": 0.33,
"target": 0.47,
"change": 0.14
},
"drd2": {
"source": 0.02,
"target": 0.26,
"change": 0.24
},
"bbbp": {
"source": 0.64,
"target": 0.94,
"change": 0.3
},
"mutagenicit... | 5 | train | seen | CN(C)CCNCc1ccc(-c2cccc(-c3nc4ccccc4[nH]3)c2)cc1 | bbbp+drd2+qed |
mumoinstruct:train:09a53d4a2d82c9f7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCc1cccc(-c2cccc(CN3CCNCC3)c2)c1)c1cccc(Oc2ccccc2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMIL... | <SMILES> O=C(NCc1cccc(-c2cccc(CN3CCNCC3)c2)c1)c1cccc(F)c1 </SMILES> | {"source_smiles": "O=C(NCc1cccc(-c2cccc(CN3CCNCC3)c2)c1)c1cccc(Oc2ccccc2)c1", "properties": {"plogp": {"source": 3.36, "target": 2.35, "change": -1.01}, "qed": {"source": 0.35, "target": 0.66, "change": 0.31}, "drd2": {"source": 0.16, "target": 0.84, "change": 0.68}, "bbbp": {"source": 0.7, "target": 0.93, "change": 0.... | bbbp+drd2+qed | O=C(NCc1cccc(-c2cccc(CN3CCNCC3)c2)c1)c1cccc(Oc2ccccc2)c1 | O=C(NCc1cccc(-c2cccc(CN3CCNCC3)c2)c1)c1cccc(F)c1 | {
"plogp": {
"source": 3.36,
"target": 2.35,
"change": -1.01
},
"qed": {
"source": 0.35,
"target": 0.66,
"change": 0.31
},
"drd2": {
"source": 0.16,
"target": 0.84,
"change": 0.68
},
"bbbp": {
"source": 0.7,
"target": 0.93,
"change": 0.23
},
"mutagenicit... | 0 | train | seen | O=C(NCc1cccc(-c2cccc(CN3CCNCC3)c2)c1)c1cccc(F)c1 | bbbp+drd2+qed |
mumoinstruct:train:054bb6742c2632ac | 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(c4nnc(-c5ccccc5Cl)o4)CC3)cc21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a val... | <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4nnc(-c5ccccc5Cl)o4)CC3)cc21", "properties": {"plogp": {"source": 1.6, "target": 1.67, "change": 0.07}, "qed": {"source": 0.44, "target": 0.7, "change": 0.26}, "drd2": {"source": 0.0, "target": 0.68, "change": 0.68}, "bbbp": {"source": 0.13, "target": 0.56, "change"... | bbbp+drd2+qed | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4nnc(-c5ccccc5Cl)o4)CC3)cc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | {
"plogp": {
"source": 1.6,
"target": 1.67,
"change": 0.07
},
"qed": {
"source": 0.44,
"target": 0.7,
"change": 0.26
},
"drd2": {
"source": 0,
"target": 0.68,
"change": 0.68
},
"bbbp": {
"source": 0.13,
"target": 0.56,
"change": 0.43
},
"mutagenicity": {... | 4 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | bbbp+drd2+qed |
mumoinstruct:train:de7721e402c7065e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2ccc(C(=O)N(C)C)cc2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only conta... | <SMILES> CNc1nc(Nc2ccc(C(=O)NC3CCN(C)CC3)cc2OC)ncc1C(F)(F)F </SMILES> | {"source_smiles": "COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2ccc(C(=O)N(C)C)cc2)n1", "properties": {"plogp": {"source": 2.06, "target": 1.29, "change": -0.77}, "qed": {"source": 0.4, "target": 0.64, "change": 0.24}, "drd2": {"source": 0.08, "target": 0.58, "change": 0.5}, "bbbp": {"source": 0.6, "target": 0.87,... | bbbp+drd2+qed | COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2ccc(C(=O)N(C)C)cc2)n1 | CNc1nc(Nc2ccc(C(=O)NC3CCN(C)CC3)cc2OC)ncc1C(F)(F)F | {
"plogp": {
"source": 2.06,
"target": 1.29,
"change": -0.77
},
"qed": {
"source": 0.4,
"target": 0.64,
"change": 0.24
},
"drd2": {
"source": 0.08,
"target": 0.58,
"change": 0.5
},
"bbbp": {
"source": 0.6,
"target": 0.87,
"change": 0.27
},
"mutagenicity"... | 2 | train | seen | CNc1nc(Nc2ccc(C(=O)NC3CCN(C)CC3)cc2OC)ncc1C(F)(F)F | bbbp+drd2+qed |
mumoinstruct:train:1d15c72bf2ba3cd4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1C(NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1c1ccc(-c2ccncc2)cc1F </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid S... | <SMILES> CC(c1ccc(N2CCC(NS(=O)(=O)c3ccc4cc(Cl)ccc4c3)C2=O)c(F)c1)N1CCC1 </SMILES> | {"source_smiles": "O=C1C(NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1c1ccc(-c2ccncc2)cc1F", "properties": {"plogp": {"source": 1.97, "target": 1.35, "change": -0.62}, "qed": {"source": 0.43, "target": 0.54, "change": 0.11}, "drd2": {"source": 0.02, "target": 0.69, "change": 0.67}, "bbbp": {"source": 0.58, "target": 0.87, "change"... | bbbp+drd2+qed | O=C1C(NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1c1ccc(-c2ccncc2)cc1F | CC(c1ccc(N2CCC(NS(=O)(=O)c3ccc4cc(Cl)ccc4c3)C2=O)c(F)c1)N1CCC1 | {
"plogp": {
"source": 1.97,
"target": 1.35,
"change": -0.62
},
"qed": {
"source": 0.43,
"target": 0.54,
"change": 0.11
},
"drd2": {
"source": 0.02,
"target": 0.69,
"change": 0.67
},
"bbbp": {
"source": 0.58,
"target": 0.87,
"change": 0.29
},
"mutagenici... | 5 | train | seen | CC(c1ccc(N2CCC(NS(=O)(=O)c3ccc4cc(Cl)ccc4c3)C2=O)c(F)c1)N1CCC1 | bbbp+drd2+qed |
mumoinstruct:train:59eac4d0e9b08598 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(C(=O)c2ccccc2)cc1CNC1CCCNC1c1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES representa... | <SMILES> COc1ccc(F)cc1CNC1CCCNC1c1ccccc1 </SMILES> | {"source_smiles": "COc1ccc(C(=O)c2ccccc2)cc1CNC1CCCNC1c1ccccc1", "properties": {"plogp": {"source": 1.82, "target": 1.14, "change": -0.68}, "qed": {"source": 0.57, "target": 0.89, "change": 0.32}, "drd2": {"source": 0.02, "target": 0.7, "change": 0.68}, "bbbp": {"source": 0.78, "target": 0.99, "change": 0.21}, "mutagen... | bbbp+drd2+qed | COc1ccc(C(=O)c2ccccc2)cc1CNC1CCCNC1c1ccccc1 | COc1ccc(F)cc1CNC1CCCNC1c1ccccc1 | {
"plogp": {
"source": 1.82,
"target": 1.14,
"change": -0.68
},
"qed": {
"source": 0.57,
"target": 0.89,
"change": 0.32
},
"drd2": {
"source": 0.02,
"target": 0.7,
"change": 0.68
},
"bbbp": {
"source": 0.78,
"target": 0.99,
"change": 0.21
},
"mutagenicit... | 1 | train | seen | COc1ccc(F)cc1CNC1CCCNC1c1ccccc1 | bbbp+drd2+qed |
mumoinstruct:train:b493c3b6873c2104 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1)c1cccnc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a val... | <SMILES> Fc1cccc(CNc2cccc(-c3cc(NC4CCC(N5CCOCC5)CC4)ncc3Cl)n2)c1 </SMILES> | {"source_smiles": "O=C(NC1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1)c1cccnc1", "properties": {"plogp": {"source": 3.21, "target": 2.83, "change": -0.38}, "qed": {"source": 0.25, "target": 0.44, "change": 0.19}, "drd2": {"source": 0.03, "target": 0.6, "change": 0.57}, "bbbp": {"source": 0.52, "target": 0.78, "chan... | bbbp+drd2+qed | O=C(NC1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1)c1cccnc1 | Fc1cccc(CNc2cccc(-c3cc(NC4CCC(N5CCOCC5)CC4)ncc3Cl)n2)c1 | {
"plogp": {
"source": 3.21,
"target": 2.83,
"change": -0.38
},
"qed": {
"source": 0.25,
"target": 0.44,
"change": 0.19
},
"drd2": {
"source": 0.03,
"target": 0.6,
"change": 0.57
},
"bbbp": {
"source": 0.52,
"target": 0.78,
"change": 0.26
},
"mutagenicit... | 2 | train | seen | Fc1cccc(CNc2cccc(-c3cc(NC4CCC(N5CCOCC5)CC4)ncc3Cl)n2)c1 | bbbp+drd2+qed |
mumoinstruct:train:23082d9a0cff0fc0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response shou... | <SMILES> Oc1ccc2c3c1OC1c4c(c5cccc6c5n4CC6)CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4", "properties": {"plogp": {"source": -28.81, "target": -26.23, "change": 2.58}, "qed": {"source": 0.26, "target": 0.64, "change": 0.38}, "drd2": {"source": 0.04, "target": 0.87, "change": 0.83}, "bbbp": {"source": 0.... | bbbp+drd2+qed | Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 | Oc1ccc2c3c1OC1c4c(c5cccc6c5n4CC6)CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -28.81,
"target": -26.23,
"change": 2.58
},
"qed": {
"source": 0.26,
"target": 0.64,
"change": 0.38
},
"drd2": {
"source": 0.04,
"target": 0.87,
"change": 0.83
},
"bbbp": {
"source": 0.57,
"target": 0.98,
"change": 0.41
},
"mutagen... | 2 | train | seen | Oc1ccc2c3c1OC1c4c(c5cccc6c5n4CC6)CC4(O)C(C2)N(CC2CC2)CCC314 | bbbp+drd2+qed |
mumoinstruct:train:dcda228e2705ef1b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2c(Nc3ccc(Cc4ccncc4)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> COc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 </SMILES> | {"source_smiles": "COc1cc2c(Nc3ccc(Cc4ccncc4)cc3)c(C#N)cnc2cc1OCCCN1CCOCC1", "properties": {"plogp": {"source": 2.45, "target": 2.43, "change": -0.02}, "qed": {"source": 0.3, "target": 0.48, "change": 0.18}, "drd2": {"source": 0.06, "target": 0.43, "change": 0.37}, "bbbp": {"source": 0.56, "target": 0.81, "change": 0.2... | bbbp+drd2+qed | COc1cc2c(Nc3ccc(Cc4ccncc4)cc3)c(C#N)cnc2cc1OCCCN1CCOCC1 | COc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 | {
"plogp": {
"source": 2.45,
"target": 2.43,
"change": -0.02
},
"qed": {
"source": 0.3,
"target": 0.48,
"change": 0.18
},
"drd2": {
"source": 0.06,
"target": 0.43,
"change": 0.37
},
"bbbp": {
"source": 0.56,
"target": 0.81,
"change": 0.25
},
"mutagenicit... | 4 | train | seen | COc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 | bbbp+drd2+qed |
mumoinstruct:train:342d9848cfc0639a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(N2CCOCC2)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid S... | <SMILES> CC#CC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(N2CCOCC2)nc1", "properties": {"plogp": {"source": 0.71, "target": 0.18, "change": -0.53}, "qed": {"source": 0.6, "target": 0.77, "change": 0.17}, "drd2": {"source": 0.46, "target": 0.89, "change": 0.43}, "bbbp": {"source": 0.67, "target": 0.96, "change":... | bbbp+drd2+qed | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(N2CCOCC2)nc1 | CC#CC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | {
"plogp": {
"source": 0.71,
"target": 0.18,
"change": -0.53
},
"qed": {
"source": 0.6,
"target": 0.77,
"change": 0.17
},
"drd2": {
"source": 0.46,
"target": 0.89,
"change": 0.43
},
"bbbp": {
"source": 0.67,
"target": 0.96,
"change": 0.29
},
"mutagenicit... | 0 | train | seen | CC#CC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:165c8293ff0168cf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCc1ccsc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES representati... | <SMILES> COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCC1CCN(C)CC1 </SMILES> | {"source_smiles": "COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCc1ccsc1", "properties": {"plogp": {"source": 3.35, "target": 2.66, "change": -0.69}, "qed": {"source": 0.43, "target": 0.6, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.25, "change": 0.25}, "bbbp": {"source": 0.74, "target": 0.96, "change": 0.22}, "mutagenici... | bbbp+drd2+qed | COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCc1ccsc1 | COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCC1CCN(C)CC1 | {
"plogp": {
"source": 3.35,
"target": 2.66,
"change": -0.69
},
"qed": {
"source": 0.43,
"target": 0.6,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0.25,
"change": 0.25
},
"bbbp": {
"source": 0.74,
"target": 0.96,
"change": 0.22
},
"mutagenicity":... | 2 | train | seen | COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCC1CCN(C)CC1 | bbbp+drd2+qed |
mumoinstruct:train:7e82786bc61f470e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2c(Nc3ccc(Cc4cccnc4)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> COc1cc2ncc(C#N)c(Nc3ccc(Cl)cc3Cl)c2cc1OCCCN1CCOCC1 </SMILES> | {"source_smiles": "COc1cc2c(Nc3ccc(Cc4cccnc4)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": 0.04, "target": 0.39, "change": 0.35}, "bbbp": {"source": 0.57, "target": 0.81, "change": 0.24}... | bbbp+drd2+qed | COc1cc2c(Nc3ccc(Cc4cccnc4)cc3)c(C#N)cnc2cc1OCCCN1CCOCC1 | COc1cc2ncc(C#N)c(Nc3ccc(Cl)cc3Cl)c2cc1OCCCN1CCOCC1 | {
"plogp": {
"source": 2.45,
"target": 2.8,
"change": 0.35
},
"qed": {
"source": 0.3,
"target": 0.43,
"change": 0.13
},
"drd2": {
"source": 0.04,
"target": 0.39,
"change": 0.35
},
"bbbp": {
"source": 0.57,
"target": 0.81,
"change": 0.24
},
"mutagenicity"... | 0 | train | seen | COc1cc2ncc(C#N)c(Nc3ccc(Cl)cc3Cl)c2cc1OCCCN1CCOCC1 | bbbp+drd2+qed |
mumoinstruct:train:f2be0c72d338b279 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(COc1ccc(OCCNCC(O)COc2ccccc2)cc1)NCCc1ccccc1 </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": "O=C(COc1ccc(OCCNCC(O)COc2ccccc2)cc1)NCCc1ccccc1", "properties": {"plogp": {"source": 1.11, "target": 1.01, "change": -0.1}, "qed": {"source": 0.3, "target": 0.69, "change": 0.39}, "drd2": {"source": 0.02, "target": 0.3, "change": 0.28}, "bbbp": {"source": 0.29, "target": 0.52, "change": 0.23}, "mutag... | bbbp+drd2+qed | O=C(COc1ccc(OCCNCC(O)COc2ccccc2)cc1)NCCc1ccccc1 | OC(CNCCOc1ccccc1)COc1ccccc1 | {
"plogp": {
"source": 1.11,
"target": 1.01,
"change": -0.1
},
"qed": {
"source": 0.3,
"target": 0.69,
"change": 0.39
},
"drd2": {
"source": 0.02,
"target": 0.3,
"change": 0.28
},
"bbbp": {
"source": 0.29,
"target": 0.52,
"change": 0.23
},
"mutagenicity"... | 0 | train | seen | OC(CNCCOc1ccccc1)COc1ccccc1 | bbbp+drd2+qed |
mumoinstruct:train:86ee0416b3780f9f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCc1ccsc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES representati... | <SMILES> COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCN1CCN(C)CC1 </SMILES> | {"source_smiles": "COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCc1ccsc1", "properties": {"plogp": {"source": 3.35, "target": 1.96, "change": -1.39}, "qed": {"source": 0.43, "target": 0.59, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.39, "change": 0.39}, "bbbp": {"source": 0.74, "target": 0.95, "change": 0.21}, "mutagenic... | bbbp+drd2+qed | COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCc1ccsc1 | COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCN1CCN(C)CC1 | {
"plogp": {
"source": 3.35,
"target": 1.96,
"change": -1.39
},
"qed": {
"source": 0.43,
"target": 0.59,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0.39,
"change": 0.39
},
"bbbp": {
"source": 0.74,
"target": 0.95,
"change": 0.21
},
"mutagenicity"... | 1 | train | seen | COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCN1CCN(C)CC1 | bbbp+drd2+qed |
mumoinstruct:train:be9d315544c70803 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C(=O)Nc1ccncc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only co... | <SMILES> COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C </SMILES> | {"source_smiles": "COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C(=O)Nc1ccncc1", "properties": {"plogp": {"source": 1.2, "target": 1.44, "change": 0.24}, "qed": {"source": 0.23, "target": 0.41, "change": 0.18}, "drd2": {"source": 0.04, "target": 0.34, "change": 0.3}, "bbbp": {"source": 0.43, "target": 0.... | bbbp+drd2+qed | COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C(=O)Nc1ccncc1 | COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C | {
"plogp": {
"source": 1.2,
"target": 1.44,
"change": 0.24
},
"qed": {
"source": 0.23,
"target": 0.41,
"change": 0.18
},
"drd2": {
"source": 0.04,
"target": 0.34,
"change": 0.3
},
"bbbp": {
"source": 0.43,
"target": 0.78,
"change": 0.35
},
"mutagenicity"... | 4 | train | seen | COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C | bbbp+drd2+qed |
mumoinstruct:train:25322859f157dd0b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(C)C(N)=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILE... | <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C </SMILES> | {"source_smiles": "Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(C)C(N)=O", "properties": {"plogp": {"source": -1.49, "target": 0.32, "change": 1.81}, "qed": {"source": 0.53, "target": 0.9, "change": 0.37}, "drd2": {"source": 0.02, "target": 0.24, "change": 0.22}, "bbbp": {"source": 0.29, "target": 0.82, "change": 0.5... | bbbp+drd2+qed | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(C)C(N)=O | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C | {
"plogp": {
"source": -1.49,
"target": 0.32,
"change": 1.81
},
"qed": {
"source": 0.53,
"target": 0.9,
"change": 0.37
},
"drd2": {
"source": 0.02,
"target": 0.24,
"change": 0.22
},
"bbbp": {
"source": 0.29,
"target": 0.82,
"change": 0.53
},
"mutagenicit... | 0 | train | seen | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C | bbbp+drd2+qed |
mumoinstruct:train:9b31609af5dc88f6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Cc1ccccn1)Nc1ccc(CCNCC(O)COc2cccc3[nH]ccc23)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES re... | <SMILES> Nc1ccc(CCNCC(O)COc2cccc3[nH]ccc23)cc1 </SMILES> | {"source_smiles": "O=C(Cc1ccccn1)Nc1ccc(CCNCC(O)COc2cccc3[nH]ccc23)cc1", "properties": {"plogp": {"source": 1.09, "target": 0.56, "change": -0.53}, "qed": {"source": 0.27, "target": 0.38, "change": 0.11}, "drd2": {"source": 0.04, "target": 0.49, "change": 0.45}, "bbbp": {"source": 0.36, "target": 0.73, "change": 0.37},... | bbbp+drd2+qed | O=C(Cc1ccccn1)Nc1ccc(CCNCC(O)COc2cccc3[nH]ccc23)cc1 | Nc1ccc(CCNCC(O)COc2cccc3[nH]ccc23)cc1 | {
"plogp": {
"source": 1.09,
"target": 0.56,
"change": -0.53
},
"qed": {
"source": 0.27,
"target": 0.38,
"change": 0.11
},
"drd2": {
"source": 0.04,
"target": 0.49,
"change": 0.45
},
"bbbp": {
"source": 0.36,
"target": 0.73,
"change": 0.37
},
"mutagenici... | 4 | train | seen | Nc1ccc(CCNCC(O)COc2cccc3[nH]ccc23)cc1 | bbbp+drd2+qed |
mumoinstruct:train:284391a87d266a87 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(C(=O)c5ccc(Cl)c(Cl)c5)c4)ccc3F)c2)CCN1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only cont... | <SMILES> CC(=O)c1cccc(C(=O)NCc2ccc(F)c(-c3cccc(CN4CCNC(C)C4)c3)c2)c1 </SMILES> | {"source_smiles": "CC1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(C(=O)c5ccc(Cl)c(Cl)c5)c4)ccc3F)c2)CCN1", "properties": {"plogp": {"source": 3.26, "target": 1.88, "change": -1.38}, "qed": {"source": 0.22, "target": 0.51, "change": 0.29}, "drd2": {"source": 0.11, "target": 0.33, "change": 0.22}, "bbbp": {"source": 0.68, "target": 0... | bbbp+drd2+qed | CC1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(C(=O)c5ccc(Cl)c(Cl)c5)c4)ccc3F)c2)CCN1 | CC(=O)c1cccc(C(=O)NCc2ccc(F)c(-c3cccc(CN4CCNC(C)C4)c3)c2)c1 | {
"plogp": {
"source": 3.26,
"target": 1.88,
"change": -1.38
},
"qed": {
"source": 0.22,
"target": 0.51,
"change": 0.29
},
"drd2": {
"source": 0.11,
"target": 0.33,
"change": 0.22
},
"bbbp": {
"source": 0.68,
"target": 0.89,
"change": 0.21
},
"mutagenici... | 1 | train | seen | CC(=O)c1cccc(C(=O)NCc2ccc(F)c(-c3cccc(CN4CCNC(C)C4)c3)c2)c1 | bbbp+drd2+qed |
mumoinstruct:train:5ebc102761811dfe | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(C=CC(=O)OCc1ccccc1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a ... | <SMILES> CN(C)c1cccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)c1 </SMILES> | {"source_smiles": "O=C(C=CC(=O)OCc1ccccc1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -19.82, "target": -19.66, "change": 0.16}, "qed": {"source": 0.37, "target": 0.6, "change": 0.23}, "drd2": {"source": 0.06, "target": 0.48, "change": 0.42}, "bbbp": {"source": 0.7, "target": 0.9, "... | bbbp+drd2+qed | O=C(C=CC(=O)OCc1ccccc1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | CN(C)c1cccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)c1 | {
"plogp": {
"source": -19.82,
"target": -19.66,
"change": 0.16
},
"qed": {
"source": 0.37,
"target": 0.6,
"change": 0.23
},
"drd2": {
"source": 0.06,
"target": 0.48,
"change": 0.42
},
"bbbp": {
"source": 0.7,
"target": 0.9,
"change": 0.2
},
"mutagenicit... | 4 | train | seen | CN(C)c1cccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)c1 | bbbp+drd2+qed |
mumoinstruct:train:b49369e41d860de5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)C(C#N)=Cc3ccc(F)cc3)c2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only co... | <SMILES> COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)C=CC3CC3)c2)n1 </SMILES> | {"source_smiles": "COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)C(C#N)=Cc3ccc(F)cc3)c2)n1", "properties": {"plogp": {"source": 2.99, "target": 2.5, "change": -0.49}, "qed": {"source": 0.17, "target": 0.36, "change": 0.19}, "drd2": {"source": 0.06, "target": 0.42, "change": 0.36}, "bbbp": {"source": 0.31, "target": ... | bbbp+drd2+qed | COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)C(C#N)=Cc3ccc(F)cc3)c2)n1 | COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)C=CC3CC3)c2)n1 | {
"plogp": {
"source": 2.99,
"target": 2.5,
"change": -0.49
},
"qed": {
"source": 0.17,
"target": 0.36,
"change": 0.19
},
"drd2": {
"source": 0.06,
"target": 0.42,
"change": 0.36
},
"bbbp": {
"source": 0.31,
"target": 0.62,
"change": 0.31
},
"mutagenicit... | 2 | train | seen | COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)C=CC3CC3)c2)n1 | bbbp+drd2+qed |
mumoinstruct:train:4a8df720b6f3ff8b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(S(=O)(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)cc1OC </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a... | <SMILES> CC(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 </SMILES> | {"source_smiles": "COc1ccc(S(=O)(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)cc1OC", "properties": {"plogp": {"source": 0.96, "target": 1.08, "change": 0.12}, "qed": {"source": 0.49, "target": 0.89, "change": 0.4}, "drd2": {"source": 0.0, "target": 0.32, "change": 0.32}, "bbbp": {"source": 0.43, "target": 0.63, "ch... | bbbp+drd2+qed | COc1ccc(S(=O)(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)cc1OC | CC(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | {
"plogp": {
"source": 0.96,
"target": 1.08,
"change": 0.12
},
"qed": {
"source": 0.49,
"target": 0.89,
"change": 0.4
},
"drd2": {
"source": 0,
"target": 0.32,
"change": 0.32
},
"bbbp": {
"source": 0.43,
"target": 0.63,
"change": 0.2
},
"mutagenicity": {... | 4 | train | seen | CC(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:43e82b68c14d8b17 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=c1cc(-c2ccc(Cl)cc2)oc2cc(OCCCOc3ccc4c(=O)cc(-c5ccc(Cl)cc5)oc4c3)ccc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only conta... | <SMILES> O=c1cc(-c2ccc(Cl)cc2)oc2cc(OCCN3CCN(c4ccccc4)CC3)ccc12 </SMILES> | {"source_smiles": "O=c1cc(-c2ccc(Cl)cc2)oc2cc(OCCCOc3ccc4c(=O)cc(-c5ccc(Cl)cc5)oc4c3)ccc12", "properties": {"plogp": {"source": 4.95, "target": 3.22, "change": -1.73}, "qed": {"source": 0.17, "target": 0.39, "change": 0.22}, "drd2": {"source": 0.03, "target": 0.55, "change": 0.52}, "bbbp": {"source": 0.17, "target": 0.... | bbbp+drd2+qed | O=c1cc(-c2ccc(Cl)cc2)oc2cc(OCCCOc3ccc4c(=O)cc(-c5ccc(Cl)cc5)oc4c3)ccc12 | O=c1cc(-c2ccc(Cl)cc2)oc2cc(OCCN3CCN(c4ccccc4)CC3)ccc12 | {
"plogp": {
"source": 4.95,
"target": 3.22,
"change": -1.73
},
"qed": {
"source": 0.17,
"target": 0.39,
"change": 0.22
},
"drd2": {
"source": 0.03,
"target": 0.55,
"change": 0.52
},
"bbbp": {
"source": 0.17,
"target": 0.9,
"change": 0.73
},
"mutagenicit... | 1 | train | seen | O=c1cc(-c2ccc(Cl)cc2)oc2cc(OCCN3CCN(c4ccccc4)CC3)ccc12 | bbbp+drd2+qed |
mumoinstruct:train:04e3e7ad616184fe | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OC(CCCN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1)c1ccc(-c2ccccc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SM... | <SMILES> OC(CCCN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1)c1ccc(F)cc1 </SMILES> | {"source_smiles": "OC(CCCN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1)c1ccc(-c2ccccc2)cc1", "properties": {"plogp": {"source": 3.55, "target": 2.53, "change": -1.02}, "qed": {"source": 0.27, "target": 0.51, "change": 0.24}, "drd2": {"source": 0.07, "target": 0.45, "change": 0.38}, "bbbp": {"source": 0.55, "target": 0.81, "change":... | bbbp+drd2+qed | OC(CCCN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1)c1ccc(-c2ccccc2)cc1 | OC(CCCN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1)c1ccc(F)cc1 | {
"plogp": {
"source": 3.55,
"target": 2.53,
"change": -1.02
},
"qed": {
"source": 0.27,
"target": 0.51,
"change": 0.24
},
"drd2": {
"source": 0.07,
"target": 0.45,
"change": 0.38
},
"bbbp": {
"source": 0.55,
"target": 0.81,
"change": 0.26
},
"mutagenici... | 2 | train | seen | OC(CCCN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1)c1ccc(F)cc1 | bbbp+drd2+qed |
mumoinstruct:train:36f8801962623d7a | 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(CC)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": 1.25, "change": -0.33}, "qed": {"source": 0.4, "target": 0.58, "change": 0.18}, "drd2": {"source": 0.01, "target": 0.25, "change": 0.24}, "bbbp": {"source": 0.4, "target": 0.61, "chan... | bbbp+drd2+qed | CCc1ncnc(-c2ccc(C(=O)N3CCN(c4ccccn4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": 1.58,
"target": 1.25,
"change": -0.33
},
"qed": {
"source": 0.4,
"target": 0.58,
"change": 0.18
},
"drd2": {
"source": 0.01,
"target": 0.25,
"change": 0.24
},
"bbbp": {
"source": 0.4,
"target": 0.61,
"change": 0.21
},
"mutagenicity... | 5 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+qed |
mumoinstruct:train:797864a7f84f8cac | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1ccc2c(c1)C(=O)OC2=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid ... | <SMILES> O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(F)cc1)c1ccc(F)cc1 </SMILES> | {"source_smiles": "O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1ccc2c(c1)C(=O)OC2=O", "properties": {"plogp": {"source": -0.84, "target": 0.24, "change": 1.08}, "qed": {"source": 0.51, "target": 0.79, "change": 0.28}, "drd2": {"source": 0.18, "target": 0.92, "change": 0.74}, "bbbp": {"source": 0.67, "target": 0.91, "change... | bbbp+drd2+qed | O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1ccc2c(c1)C(=O)OC2=O | O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(F)cc1)c1ccc(F)cc1 | {
"plogp": {
"source": -0.84,
"target": 0.24,
"change": 1.08
},
"qed": {
"source": 0.51,
"target": 0.79,
"change": 0.28
},
"drd2": {
"source": 0.18,
"target": 0.92,
"change": 0.74
},
"bbbp": {
"source": 0.67,
"target": 0.91,
"change": 0.24
},
"mutagenici... | 0 | train | seen | O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(F)cc1)c1ccc(F)cc1 | bbbp+drd2+qed |
mumoinstruct:train:7c46b145c8bfbacb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC(c2cc3c(-c4nc(NCc5ccc(OCC(=O)O)cc5)ccc4Cl)ccnc3[nH]2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a vali... | <SMILES> CN1CCC(c2cc3c(-c4nc(NCc5ccccc5)ccc4Cl)ccnc3[nH]2)CC1 </SMILES> | {"source_smiles": "CN1CCC(c2cc3c(-c4nc(NCc5ccc(OCC(=O)O)cc5)ccc4Cl)ccnc3[nH]2)CC1", "properties": {"plogp": {"source": 2.37, "target": 2.92, "change": 0.55}, "qed": {"source": 0.3, "target": 0.43, "change": 0.13}, "drd2": {"source": 0.42, "target": 0.8, "change": 0.38}, "bbbp": {"source": 0.61, "target": 0.9, "change":... | bbbp+drd2+qed | CN1CCC(c2cc3c(-c4nc(NCc5ccc(OCC(=O)O)cc5)ccc4Cl)ccnc3[nH]2)CC1 | CN1CCC(c2cc3c(-c4nc(NCc5ccccc5)ccc4Cl)ccnc3[nH]2)CC1 | {
"plogp": {
"source": 2.37,
"target": 2.92,
"change": 0.55
},
"qed": {
"source": 0.3,
"target": 0.43,
"change": 0.13
},
"drd2": {
"source": 0.42,
"target": 0.8,
"change": 0.38
},
"bbbp": {
"source": 0.61,
"target": 0.9,
"change": 0.29
},
"mutagenicity":... | 4 | train | seen | CN1CCC(c2cc3c(-c4nc(NCc5ccccc5)ccc4Cl)ccnc3[nH]2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:fa21fb5f34e3597a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1c(Nc2c(C#N)cncc2C=CCCN2CCC(NS(=O)(=O)c3ccccc3)CC2)ccc2[nH]ccc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a ... | <SMILES> Cc1c(Nc2c(C#N)cncc2C=CCCN2CCC(N)CC2)ccc2[nH]ccc12 </SMILES> | {"source_smiles": "Cc1c(Nc2c(C#N)cncc2C=CCCN2CCC(NS(=O)(=O)c3ccccc3)CC2)ccc2[nH]ccc12", "properties": {"plogp": {"source": 2.29, "target": 1.56, "change": -0.73}, "qed": {"source": 0.26, "target": 0.57, "change": 0.31}, "drd2": {"source": 0.24, "target": 0.51, "change": 0.27}, "bbbp": {"source": 0.67, "target": 0.88, "... | bbbp+drd2+qed | Cc1c(Nc2c(C#N)cncc2C=CCCN2CCC(NS(=O)(=O)c3ccccc3)CC2)ccc2[nH]ccc12 | Cc1c(Nc2c(C#N)cncc2C=CCCN2CCC(N)CC2)ccc2[nH]ccc12 | {
"plogp": {
"source": 2.29,
"target": 1.56,
"change": -0.73
},
"qed": {
"source": 0.26,
"target": 0.57,
"change": 0.31
},
"drd2": {
"source": 0.24,
"target": 0.51,
"change": 0.27
},
"bbbp": {
"source": 0.67,
"target": 0.88,
"change": 0.21
},
"mutagenici... | 4 | train | seen | Cc1c(Nc2c(C#N)cncc2C=CCCN2CCC(N)CC2)ccc2[nH]ccc12 | bbbp+drd2+qed |
mumoinstruct:train:5fcd31167cb22326 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#Cc1cccc(CN(C)C)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SM... | <SMILES> Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#CCCN1CCOCC1 </SMILES> | {"source_smiles": "Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#Cc1cccc(CN(C)C)c1", "properties": {"plogp": {"source": 3.41, "target": 2.38, "change": -1.03}, "qed": {"source": 0.3, "target": 0.48, "change": 0.18}, "drd2": {"source": 0.04, "target": 0.37, "change": 0.33}, "bbbp": {"source": 0.42, "target": 0.64, "change": ... | bbbp+drd2+qed | Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#Cc1cccc(CN(C)C)c1 | Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#CCCN1CCOCC1 | {
"plogp": {
"source": 3.41,
"target": 2.38,
"change": -1.03
},
"qed": {
"source": 0.3,
"target": 0.48,
"change": 0.18
},
"drd2": {
"source": 0.04,
"target": 0.37,
"change": 0.33
},
"bbbp": {
"source": 0.42,
"target": 0.64,
"change": 0.22
},
"mutagenicit... | 2 | train | seen | Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#CCCN1CCOCC1 | bbbp+drd2+qed |
mumoinstruct:train:605f7360255b4e9a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCn1c([N+](=O)[O-])cnc1C </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid S... | <SMILES> COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN(C)C </SMILES> | {"source_smiles": "COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCn1c([N+](=O)[O-])cnc1C", "properties": {"plogp": {"source": 2.19, "target": 2.55, "change": 0.36}, "qed": {"source": 0.29, "target": 0.56, "change": 0.27}, "drd2": {"source": 0.0, "target": 0.22, "change": 0.22}, "bbbp": {"source": 0.67, "target": 0.93, "change": ... | bbbp+drd2+qed | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCn1c([N+](=O)[O-])cnc1C | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN(C)C | {
"plogp": {
"source": 2.19,
"target": 2.55,
"change": 0.36
},
"qed": {
"source": 0.29,
"target": 0.56,
"change": 0.27
},
"drd2": {
"source": 0,
"target": 0.22,
"change": 0.22
},
"bbbp": {
"source": 0.67,
"target": 0.93,
"change": 0.26
},
"mutagenicity":... | 0 | train | seen | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN(C)C | bbbp+drd2+qed |
mumoinstruct:train:8c4baa2cd0743e9f | 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)CCc1c(Cl)cccc1Cl)CC2 </SMILES> | {"source_smiles": "COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1ccc(OCc3ccccc3)cc1)CC2", "properties": {"plogp": {"source": -0.93, "target": -1.25, "change": -0.32}, "qed": {"source": 0.36, "target": 0.55, "change": 0.19}, "drd2": {"source": 0.09, "target": 0.46, "change": 0.37}, "bbbp": {"source": 0.65, "target": 0.92, "change":... | bbbp+drd2+qed | COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1ccc(OCc3ccccc3)cc1)CC2 | COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1c(Cl)cccc1Cl)CC2 | {
"plogp": {
"source": -0.93,
"target": -1.25,
"change": -0.32
},
"qed": {
"source": 0.36,
"target": 0.55,
"change": 0.19
},
"drd2": {
"source": 0.09,
"target": 0.46,
"change": 0.37
},
"bbbp": {
"source": 0.65,
"target": 0.92,
"change": 0.27
},
"mutageni... | 5 | train | seen | COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1c(Cl)cccc1Cl)CC2 | bbbp+drd2+qed |
mumoinstruct:train:c7119ddb4dd01b29 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(c2ccc(Nc3ccnc4ccc(-c5ccc(C=O)cc5)cc34)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES r... | <SMILES> CN1CCN(c2ccc(Nc3ccnc4ccc(Br)cc34)cc2)CC1 </SMILES> | {"source_smiles": "CN1CCN(c2ccc(Nc3ccnc4ccc(-c5ccc(C=O)cc5)cc34)cc2)CC1", "properties": {"plogp": {"source": 3.05, "target": 2.78, "change": -0.27}, "qed": {"source": 0.45, "target": 0.71, "change": 0.26}, "drd2": {"source": 0.19, "target": 0.5, "change": 0.31}, "bbbp": {"source": 0.51, "target": 0.95, "change": 0.44},... | bbbp+drd2+qed | CN1CCN(c2ccc(Nc3ccnc4ccc(-c5ccc(C=O)cc5)cc34)cc2)CC1 | CN1CCN(c2ccc(Nc3ccnc4ccc(Br)cc34)cc2)CC1 | {
"plogp": {
"source": 3.05,
"target": 2.78,
"change": -0.27
},
"qed": {
"source": 0.45,
"target": 0.71,
"change": 0.26
},
"drd2": {
"source": 0.19,
"target": 0.5,
"change": 0.31
},
"bbbp": {
"source": 0.51,
"target": 0.95,
"change": 0.44
},
"mutagenicit... | 0 | train | seen | CN1CCN(c2ccc(Nc3ccnc4ccc(Br)cc34)cc2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:b27f265be9df8e4a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2ncnc(Nc3ccc(-c4nc5ccccc5s4)c(F)c3)c2cc1OCCCN1CCN(C)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid... | <SMILES> COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCCN1CCN(C)CC1 </SMILES> | {"source_smiles": "COc1cc2ncnc(Nc3ccc(-c4nc5ccccc5s4)c(F)c3)c2cc1OCCCN1CCN(C)CC1", "properties": {"plogp": {"source": 3.02, "target": 2.2, "change": -0.82}, "qed": {"source": 0.23, "target": 0.51, "change": 0.28}, "drd2": {"source": 0.16, "target": 0.62, "change": 0.46}, "bbbp": {"source": 0.69, "target": 0.94, "change... | bbbp+drd2+qed | COc1cc2ncnc(Nc3ccc(-c4nc5ccccc5s4)c(F)c3)c2cc1OCCCN1CCN(C)CC1 | COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCCN1CCN(C)CC1 | {
"plogp": {
"source": 3.02,
"target": 2.2,
"change": -0.82
},
"qed": {
"source": 0.23,
"target": 0.51,
"change": 0.28
},
"drd2": {
"source": 0.16,
"target": 0.62,
"change": 0.46
},
"bbbp": {
"source": 0.69,
"target": 0.94,
"change": 0.25
},
"mutagenicit... | 2 | train | seen | COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCCN1CCN(C)CC1 | bbbp+drd2+qed |
mumoinstruct:train:a71c4ab6e70d6dfe | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOC(=O)N1CCN(CCCOc2ccc(C(=O)c3ccc(SC)cc3)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES repr... | <SMILES> CCOC(=O)N1CCN(CCCOc2ccc(-c3ccc(Cl)cc3)cc2)CC1 </SMILES> | {"source_smiles": "CCOC(=O)N1CCN(CCCOc2ccc(C(=O)c3ccc(SC)cc3)cc2)CC1", "properties": {"plogp": {"source": 2.49, "target": 3.03, "change": 0.54}, "qed": {"source": 0.33, "target": 0.64, "change": 0.31}, "drd2": {"source": 0.03, "target": 0.52, "change": 0.49}, "bbbp": {"source": 0.63, "target": 0.95, "change": 0.32}, "m... | bbbp+drd2+qed | CCOC(=O)N1CCN(CCCOc2ccc(C(=O)c3ccc(SC)cc3)cc2)CC1 | CCOC(=O)N1CCN(CCCOc2ccc(-c3ccc(Cl)cc3)cc2)CC1 | {
"plogp": {
"source": 2.49,
"target": 3.03,
"change": 0.54
},
"qed": {
"source": 0.33,
"target": 0.64,
"change": 0.31
},
"drd2": {
"source": 0.03,
"target": 0.52,
"change": 0.49
},
"bbbp": {
"source": 0.63,
"target": 0.95,
"change": 0.32
},
"mutagenicit... | 4 | train | seen | CCOC(=O)N1CCN(CCCOc2ccc(-c3ccc(Cl)cc3)cc2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:ecd738bcf01968df | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C(=O)CNc1ccc(CNS(C)(=O)=O)cc1)C(CN1CCC(O)C1)c1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILE... | <SMILES> CN(C(=O)CNc1ccc(Cl)c(Cl)c1)C(CN1CCC(O)C1)c1ccccc1 </SMILES> | {"source_smiles": "CN(C(=O)CNc1ccc(CNS(C)(=O)=O)cc1)C(CN1CCC(O)C1)c1ccccc1", "properties": {"plogp": {"source": -0.69, "target": 1.05, "change": 1.74}, "qed": {"source": 0.5, "target": 0.72, "change": 0.22}, "drd2": {"source": 0.0, "target": 0.39, "change": 0.39}, "bbbp": {"source": 0.34, "target": 0.8, "change": 0.46}... | bbbp+drd2+qed | CN(C(=O)CNc1ccc(CNS(C)(=O)=O)cc1)C(CN1CCC(O)C1)c1ccccc1 | CN(C(=O)CNc1ccc(Cl)c(Cl)c1)C(CN1CCC(O)C1)c1ccccc1 | {
"plogp": {
"source": -0.69,
"target": 1.05,
"change": 1.74
},
"qed": {
"source": 0.5,
"target": 0.72,
"change": 0.22
},
"drd2": {
"source": 0,
"target": 0.39,
"change": 0.39
},
"bbbp": {
"source": 0.34,
"target": 0.8,
"change": 0.46
},
"mutagenicity": ... | 0 | train | seen | CN(C(=O)CNc1ccc(Cl)c(Cl)c1)C(CN1CCC(O)C1)c1ccccc1 | bbbp+drd2+qed |
mumoinstruct:train:5b3e7bb6dc6067c5 | 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=CCCN2CCC(CN)CC2)ccc2[nH]ccc12 </SMILES> | {"source_smiles": "Cc1c(Nc2c(C#N)cncc2C=Cc2ccccc2OCCN2CCN(C)CC2)ccc2[nH]ccc12", "properties": {"plogp": {"source": 2.38, "target": 1.74, "change": -0.64}, "qed": {"source": 0.35, "target": 0.53, "change": 0.18}, "drd2": {"source": 0.18, "target": 0.45, "change": 0.27}, "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=CCCN2CCC(CN)CC2)ccc2[nH]ccc12 | {
"plogp": {
"source": 2.38,
"target": 1.74,
"change": -0.64
},
"qed": {
"source": 0.35,
"target": 0.53,
"change": 0.18
},
"drd2": {
"source": 0.18,
"target": 0.45,
"change": 0.27
},
"bbbp": {
"source": 0.68,
"target": 0.91,
"change": 0.23
},
"mutagenici... | 4 | train | seen | Cc1c(Nc2c(C#N)cncc2C=CCCN2CCC(CN)CC2)ccc2[nH]ccc12 | bbbp+drd2+qed |
mumoinstruct:train:a0911baed20cafe0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCCNC(=O)c1cn(CC)c2cc(N3CCN(C(=O)c4ccco4)CC3)c(F)cc2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMIL... | <SMILES> CCCNC(=O)c1cn(CC)c2cc(N3CCN(C)CC3)c(F)cc2c1=O </SMILES> | {"source_smiles": "CCCNC(=O)c1cn(CC)c2cc(N3CCN(C(=O)c4ccco4)CC3)c(F)cc2c1=O", "properties": {"plogp": {"source": 1.11, "target": 0.73, "change": -0.38}, "qed": {"source": 0.62, "target": 0.87, "change": 0.25}, "drd2": {"source": 0.0, "target": 0.38, "change": 0.38}, "bbbp": {"source": 0.59, "target": 0.92, "change": 0.... | bbbp+drd2+qed | CCCNC(=O)c1cn(CC)c2cc(N3CCN(C(=O)c4ccco4)CC3)c(F)cc2c1=O | CCCNC(=O)c1cn(CC)c2cc(N3CCN(C)CC3)c(F)cc2c1=O | {
"plogp": {
"source": 1.11,
"target": 0.73,
"change": -0.38
},
"qed": {
"source": 0.62,
"target": 0.87,
"change": 0.25
},
"drd2": {
"source": 0,
"target": 0.38,
"change": 0.38
},
"bbbp": {
"source": 0.59,
"target": 0.92,
"change": 0.33
},
"mutagenicity"... | 4 | train | seen | CCCNC(=O)c1cn(CC)c2cc(N3CCN(C)CC3)c(F)cc2c1=O | bbbp+drd2+qed |
mumoinstruct:train:9e8934fc7f0ba4d8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> c1ccc2[nH]c(-c3ccc(OCCCOc4ccc(-c5nc6ccccc6[nH]5)cc4)cc3)nc2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid... | <SMILES> c1ccc(N2CCN(CCCOc3ccc(-c4nc5ccccc5[nH]4)cc3)CC2)nc1 </SMILES> | {"source_smiles": "c1ccc2[nH]c(-c3ccc(OCCCOc4ccc(-c5nc6ccccc6[nH]5)cc4)cc3)nc2c1", "properties": {"plogp": {"source": 4.13, "target": 2.5, "change": -1.63}, "qed": {"source": 0.25, "target": 0.46, "change": 0.21}, "drd2": {"source": 0.03, "target": 0.99, "change": 0.96}, "bbbp": {"source": 0.15, "target": 0.79, "change... | bbbp+drd2+qed | c1ccc2[nH]c(-c3ccc(OCCCOc4ccc(-c5nc6ccccc6[nH]5)cc4)cc3)nc2c1 | c1ccc(N2CCN(CCCOc3ccc(-c4nc5ccccc5[nH]4)cc3)CC2)nc1 | {
"plogp": {
"source": 4.13,
"target": 2.5,
"change": -1.63
},
"qed": {
"source": 0.25,
"target": 0.46,
"change": 0.21
},
"drd2": {
"source": 0.03,
"target": 0.99,
"change": 0.96
},
"bbbp": {
"source": 0.15,
"target": 0.79,
"change": 0.64
},
"mutagenicit... | 2 | train | seen | c1ccc(N2CCN(CCCOc3ccc(-c4nc5ccccc5[nH]4)cc3)CC2)nc1 | bbbp+drd2+qed |
mumoinstruct:train:7fb5a251d18b4188 | 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> C=CC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "O=Cc1cc2ccc(C(=O)NC3CCC4(O)C5Cc6ccc(O)c7c6C4(CCN5CC4CC4)C3O7)cc2cc1C=O", "properties": {"plogp": {"source": -19.51, "target": -20.69, "change": -1.18}, "qed": {"source": 0.4, "target": 0.67, "change": 0.27}, "drd2": {"source": 0.09, "target": 0.4, "change": 0.31}, "bbbp": {"source": 0.54, "target": 0... | bbbp+drd2+qed | O=Cc1cc2ccc(C(=O)NC3CCC4(O)C5Cc6ccc(O)c7c6C4(CCN5CC4CC4)C3O7)cc2cc1C=O | C=CC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -19.51,
"target": -20.69,
"change": -1.18
},
"qed": {
"source": 0.4,
"target": 0.67,
"change": 0.27
},
"drd2": {
"source": 0.09,
"target": 0.4,
"change": 0.31
},
"bbbp": {
"source": 0.54,
"target": 0.89,
"change": 0.35
},
"mutageni... | 4 | train | seen | C=CC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | bbbp+drd2+qed |
mumoinstruct:train:336abbbe88f2c9de | 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(Cn4cnc5ccccc54)CC3)cc21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMI... | <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(Cn4cnc5ccccc54)CC3)cc21", "properties": {"plogp": {"source": 1.09, "target": 0.56, "change": -0.53}, "qed": {"source": 0.5, "target": 0.76, "change": 0.26}, "drd2": {"source": 0.05, "target": 0.5, "change": 0.45}, "bbbp": {"source": 0.34, "target": 0.6, "change": 0.2... | bbbp+drd2+qed | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cn4cnc5ccccc54)CC3)cc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CCCN(C)C)CC3)cc21 | {
"plogp": {
"source": 1.09,
"target": 0.56,
"change": -0.53
},
"qed": {
"source": 0.5,
"target": 0.76,
"change": 0.26
},
"drd2": {
"source": 0.05,
"target": 0.5,
"change": 0.45
},
"bbbp": {
"source": 0.34,
"target": 0.6,
"change": 0.26
},
"mutagenicity"... | 5 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CCCN(C)C)CC3)cc21 | bbbp+drd2+qed |
mumoinstruct:train:67689cf1c9613793 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(Cc4nc(C)c(C)o4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contai... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCN(Cc4nc(C)c(C)o4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": 1.47, "target": 1.27, "change": -0.2}, "qed": {"source": 0.36, "target": 0.57, "change": 0.21}, "drd2": {"source": 0.05, "target": 0.46, "change": 0.41}, "bbbp": {"source": 0.49, "target": 0.8,... | bbbp+drd2+qed | CCc1ncnc(-c2ccc(C(=O)N3CCN(Cc4nc(C)c(C)o4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": 1.47,
"target": 1.27,
"change": -0.2
},
"qed": {
"source": 0.36,
"target": 0.57,
"change": 0.21
},
"drd2": {
"source": 0.05,
"target": 0.46,
"change": 0.41
},
"bbbp": {
"source": 0.49,
"target": 0.8,
"change": 0.31
},
"mutagenicity... | 5 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+qed |
mumoinstruct:train:0482699713505bca | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(OCc2ccccc2)cc(C)c1-c1cccc(COc2ccc3c(c2)OCC3CC(=O)O)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid S... | <SMILES> Cc1cc(OC2CCN(C)CC2)cc(C)c1-c1cccc(COc2ccc3c(c2)OCC3CC(=O)O)c1 </SMILES> | {"source_smiles": "Cc1cc(OCc2ccccc2)cc(C)c1-c1cccc(COc2ccc3c(c2)OCC3CC(=O)O)c1", "properties": {"plogp": {"source": 3.57, "target": 2.51, "change": -1.06}, "qed": {"source": 0.27, "target": 0.41, "change": 0.14}, "drd2": {"source": 0.02, "target": 0.28, "change": 0.26}, "bbbp": {"source": 0.21, "target": 0.61, "change"... | bbbp+drd2+qed | Cc1cc(OCc2ccccc2)cc(C)c1-c1cccc(COc2ccc3c(c2)OCC3CC(=O)O)c1 | Cc1cc(OC2CCN(C)CC2)cc(C)c1-c1cccc(COc2ccc3c(c2)OCC3CC(=O)O)c1 | {
"plogp": {
"source": 3.57,
"target": 2.51,
"change": -1.06
},
"qed": {
"source": 0.27,
"target": 0.41,
"change": 0.14
},
"drd2": {
"source": 0.02,
"target": 0.28,
"change": 0.26
},
"bbbp": {
"source": 0.21,
"target": 0.61,
"change": 0.4
},
"mutagenicit... | 4 | train | seen | Cc1cc(OC2CCN(C)CC2)cc(C)c1-c1cccc(COc2ccc3c(c2)OCC3CC(=O)O)c1 | bbbp+drd2+qed |
mumoinstruct:train:15712c54cc7cac57 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCn1ccnc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES representat... | <SMILES> COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCC1CCN(C)CC1 </SMILES> | {"source_smiles": "COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCn1ccnc1", "properties": {"plogp": {"source": 2.31, "target": 2.66, "change": 0.35}, "qed": {"source": 0.48, "target": 0.6, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.25, "change": 0.24}, "bbbp": {"source": 0.56, "target": 0.96, "change": 0.4}, "mutagenici... | bbbp+drd2+qed | COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCn1ccnc1 | COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCC1CCN(C)CC1 | {
"plogp": {
"source": 2.31,
"target": 2.66,
"change": 0.35
},
"qed": {
"source": 0.48,
"target": 0.6,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0.25,
"change": 0.24
},
"bbbp": {
"source": 0.56,
"target": 0.96,
"change": 0.4
},
"mutagenicity"... | 0 | train | seen | COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCC1CCN(C)CC1 | bbbp+drd2+qed |
mumoinstruct:train:5d362dbf9ec53790 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCCOc1ccc(-c2cc(OCCN(Cc3ccccc3)Cc3ccccc3)c3ccccc3n2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILE... | <SMILES> CCCOc1ccc(-c2cc(OCCN3CCN(C)CC3)c3ccccc3n2)cc1 </SMILES> | {"source_smiles": "CCCOc1ccc(-c2cc(OCCN(Cc3ccccc3)Cc3ccccc3)c3ccccc3n2)cc1", "properties": {"plogp": {"source": 4.91, "target": 2.62, "change": -2.29}, "qed": {"source": 0.17, "target": 0.56, "change": 0.39}, "drd2": {"source": 0.03, "target": 0.55, "change": 0.52}, "bbbp": {"source": 0.63, "target": 0.94, "change": 0.... | bbbp+drd2+qed | CCCOc1ccc(-c2cc(OCCN(Cc3ccccc3)Cc3ccccc3)c3ccccc3n2)cc1 | CCCOc1ccc(-c2cc(OCCN3CCN(C)CC3)c3ccccc3n2)cc1 | {
"plogp": {
"source": 4.91,
"target": 2.62,
"change": -2.29
},
"qed": {
"source": 0.17,
"target": 0.56,
"change": 0.39
},
"drd2": {
"source": 0.03,
"target": 0.55,
"change": 0.52
},
"bbbp": {
"source": 0.63,
"target": 0.94,
"change": 0.31
},
"mutagenici... | 4 | train | seen | CCCOc1ccc(-c2cc(OCCN3CCN(C)CC3)c3ccccc3n2)cc1 | bbbp+drd2+qed |
mumoinstruct:train:4d67dfe68b1a25cb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CNC(c1ccccc1)(c1ccccc1)c1ccccc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only cont... | <SMILES> CCC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 </SMILES> | {"source_smiles": "O=C(CNC(c1ccccc1)(c1ccccc1)c1ccccc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1", "properties": {"plogp": {"source": 0.63, "target": -1.16, "change": -1.79}, "qed": {"source": 0.2, "target": 0.73, "change": 0.53}, "drd2": {"source": 0.02, "target": 0.36, "change": 0.34}, "bbbp": {"source": 0.77, "target": 0... | bbbp+drd2+qed | O=C(CNC(c1ccccc1)(c1ccccc1)c1ccccc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 | CCC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 | {
"plogp": {
"source": 0.63,
"target": -1.16,
"change": -1.79
},
"qed": {
"source": 0.2,
"target": 0.73,
"change": 0.53
},
"drd2": {
"source": 0.02,
"target": 0.36,
"change": 0.34
},
"bbbp": {
"source": 0.77,
"target": 0.99,
"change": 0.22
},
"mutagenici... | 1 | train | seen | CCC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 | bbbp+drd2+qed |
mumoinstruct:train:8df4afca722a6083 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(OCCCNCCc2c[nH]cn2)ccc1-c1nc2c(C)c(F)ccc2[nH]1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES re... | <SMILES> Cc1cc(OCCCNCC2CCCN(C)C2)ccc1-c1nc2c(C)c(F)ccc2[nH]1 </SMILES> | {"source_smiles": "Cc1cc(OCCCNCCc2c[nH]cn2)ccc1-c1nc2c(C)c(F)ccc2[nH]1", "properties": {"plogp": {"source": 1.76, "target": 1.75, "change": -0.01}, "qed": {"source": 0.36, "target": 0.52, "change": 0.16}, "drd2": {"source": 0.21, "target": 0.91, "change": 0.7}, "bbbp": {"source": 0.58, "target": 0.93, "change": 0.35}, ... | bbbp+drd2+qed | Cc1cc(OCCCNCCc2c[nH]cn2)ccc1-c1nc2c(C)c(F)ccc2[nH]1 | Cc1cc(OCCCNCC2CCCN(C)C2)ccc1-c1nc2c(C)c(F)ccc2[nH]1 | {
"plogp": {
"source": 1.76,
"target": 1.75,
"change": -0.01
},
"qed": {
"source": 0.36,
"target": 0.52,
"change": 0.16
},
"drd2": {
"source": 0.21,
"target": 0.91,
"change": 0.7
},
"bbbp": {
"source": 0.58,
"target": 0.93,
"change": 0.35
},
"mutagenicit... | 1 | train | seen | Cc1cc(OCCCNCC2CCCN(C)C2)ccc1-c1nc2c(C)c(F)ccc2[nH]1 | bbbp+drd2+qed |
mumoinstruct:train:7777a135d905871f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(N2CCC3(CCN(C(=O)NC)CC3)CC2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES r... | <SMILES> CCc1ncnc(N2CCN(C3CC3)CC2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(N2CCC3(CCN(C(=O)NC)CC3)CC2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.39, "target": -0.01, "change": 0.38}, "qed": {"source": 0.71, "target": 0.85, "change": 0.14}, "drd2": {"source": 0.04, "target": 0.65, "change": 0.61}, "bbbp": {"source": 0.51, "target": 0.91, "change": 0.4}... | bbbp+drd2+qed | CCc1ncnc(N2CCC3(CCN(C(=O)NC)CC3)CC2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(N2CCN(C3CC3)CC2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.39,
"target": -0.01,
"change": 0.38
},
"qed": {
"source": 0.71,
"target": 0.85,
"change": 0.14
},
"drd2": {
"source": 0.04,
"target": 0.65,
"change": 0.61
},
"bbbp": {
"source": 0.51,
"target": 0.91,
"change": 0.4
},
"mutagenici... | 0 | train | seen | CCc1ncnc(N2CCN(C3CC3)CC2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+qed |
mumoinstruct:train:f86969a3d32f61cf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cccc(OC)c1OCC(O)CN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMI... | <SMILES> Fc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 </SMILES> | {"source_smiles": "COc1cccc(OC)c1OCC(O)CN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1", "properties": {"plogp": {"source": 1.8, "target": 3.31, "change": 1.51}, "qed": {"source": 0.29, "target": 0.41, "change": 0.12}, "drd2": {"source": 0.16, "target": 0.9, "change": 0.74}, "bbbp": {"source": 0.61, "target": 0.94, "change": 0.3... | bbbp+drd2+qed | COc1cccc(OC)c1OCC(O)CN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 | Fc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 | {
"plogp": {
"source": 1.8,
"target": 3.31,
"change": 1.51
},
"qed": {
"source": 0.29,
"target": 0.41,
"change": 0.12
},
"drd2": {
"source": 0.16,
"target": 0.9,
"change": 0.74
},
"bbbp": {
"source": 0.61,
"target": 0.94,
"change": 0.33
},
"mutagenicity"... | 2 | train | seen | Fc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 | bbbp+drd2+qed |
mumoinstruct:train:1e5e2e9b585230b7 | 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> 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": -18.58, "change": 10.6}, "qed": {"source": 0.16, "target": 0.55, "change": 0.39}, "drd2": {"source": 0.03, "target": 0.93, "change": 0.9}, "bbbp": {"source... | bbbp+drd2+qed | N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Cc1[nH]c2c(c1-c1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | {
"plogp": {
"source": -29.18,
"target": -18.58,
"change": 10.6
},
"qed": {
"source": 0.16,
"target": 0.55,
"change": 0.39
},
"drd2": {
"source": 0.03,
"target": 0.93,
"change": 0.9
},
"bbbp": {
"source": 0.3,
"target": 0.94,
"change": 0.64
},
"mutagenic... | 5 | train | seen | Cc1[nH]c2c(c1-c1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | bbbp+drd2+qed |
mumoinstruct:train:d343d8cf94352f69 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1c(Nc2c(C#N)cncc2C=Cc2ccc(CN3CCC(O)CC3)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=CCCN2CCC(N)C2)ccc2[nH]ccc12 </SMILES> | {"source_smiles": "Cc1c(Nc2c(C#N)cncc2C=Cc2ccc(CN3CCC(O)CC3)cc2)ccc2[nH]ccc12", "properties": {"plogp": {"source": 2.67, "target": 0.74, "change": -1.93}, "qed": {"source": 0.35, "target": 0.6, "change": 0.25}, "drd2": {"source": 0.13, "target": 0.37, "change": 0.24}, "bbbp": {"source": 0.56, "target": 0.84, "change": ... | bbbp+drd2+qed | Cc1c(Nc2c(C#N)cncc2C=Cc2ccc(CN3CCC(O)CC3)cc2)ccc2[nH]ccc12 | Cc1c(Nc2c(C#N)cncc2C=CCCN2CCC(N)C2)ccc2[nH]ccc12 | {
"plogp": {
"source": 2.67,
"target": 0.74,
"change": -1.93
},
"qed": {
"source": 0.35,
"target": 0.6,
"change": 0.25
},
"drd2": {
"source": 0.13,
"target": 0.37,
"change": 0.24
},
"bbbp": {
"source": 0.56,
"target": 0.84,
"change": 0.28
},
"mutagenicit... | 1 | train | seen | Cc1c(Nc2c(C#N)cncc2C=CCCN2CCC(N)C2)ccc2[nH]ccc12 | bbbp+drd2+qed |
mumoinstruct:train:02eb807308e9fc31 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(NC(=O)c1ccco1)C(=O)N1CCCN(CCCOc2ccc(-c3noc(-c4cncs4)n3)c(F)c2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain ... | <SMILES> CCc1nc(-c2ccc(OCCCN3CCCN(C(=O)C(C)NC(=O)c4ccco4)CC3)cc2F)no1 </SMILES> | {"source_smiles": "CC(NC(=O)c1ccco1)C(=O)N1CCCN(CCCOc2ccc(-c3noc(-c4cncs4)n3)c(F)c2)CC1", "properties": {"plogp": {"source": -2.78, "target": -2.85, "change": -0.07}, "qed": {"source": 0.28, "target": 0.41, "change": 0.13}, "drd2": {"source": 0.29, "target": 0.67, "change": 0.38}, "bbbp": {"source": 0.48, "target": 0.6... | bbbp+drd2+qed | CC(NC(=O)c1ccco1)C(=O)N1CCCN(CCCOc2ccc(-c3noc(-c4cncs4)n3)c(F)c2)CC1 | CCc1nc(-c2ccc(OCCCN3CCCN(C(=O)C(C)NC(=O)c4ccco4)CC3)cc2F)no1 | {
"plogp": {
"source": -2.78,
"target": -2.85,
"change": -0.07
},
"qed": {
"source": 0.28,
"target": 0.41,
"change": 0.13
},
"drd2": {
"source": 0.29,
"target": 0.67,
"change": 0.38
},
"bbbp": {
"source": 0.48,
"target": 0.68,
"change": 0.2
},
"mutagenic... | 2 | train | seen | CCc1nc(-c2ccc(OCCCN3CCCN(C(=O)C(C)NC(=O)c4ccco4)CC3)cc2F)no1 | bbbp+drd2+qed |
mumoinstruct:train:d0b0b3a2d3b49160 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)CC2CCC1N2C(=O)NCCCOC(C)C </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SM... | <SMILES> COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)CC2CCC1N2C </SMILES> | {"source_smiles": "COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)CC2CCC1N2C(=O)NCCCOC(C)C", "properties": {"plogp": {"source": 0.76, "target": 0.53, "change": -0.23}, "qed": {"source": 0.36, "target": 0.73, "change": 0.37}, "drd2": {"source": 0.01, "target": 0.23, "change": 0.22}, "bbbp": {"source": 0.74, "target": 0.97, "change":... | bbbp+drd2+qed | COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)CC2CCC1N2C(=O)NCCCOC(C)C | COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)CC2CCC1N2C | {
"plogp": {
"source": 0.76,
"target": 0.53,
"change": -0.23
},
"qed": {
"source": 0.36,
"target": 0.73,
"change": 0.37
},
"drd2": {
"source": 0.01,
"target": 0.23,
"change": 0.22
},
"bbbp": {
"source": 0.74,
"target": 0.97,
"change": 0.23
},
"mutagenici... | 0 | train | seen | COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)CC2CCC1N2C | bbbp+drd2+qed |
mumoinstruct:train:c4d6891af02f4c2c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#CNC(N)=NCc1ccc2[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 contain... | <SMILES> C[N+](C)(C)c1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES> | {"source_smiles": "N#CNC(N)=NCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5", "properties": {"plogp": {"source": -20.34, "target": -19.37, "change": 0.97}, "qed": {"source": 0.16, "target": 0.51, "change": 0.35}, "drd2": {"source": 0.43, "target": 0.8, "change": 0.37}, "bbbp": {"source": 0.58, "target": 0.... | bbbp+drd2+qed | N#CNC(N)=NCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | C[N+](C)(C)c1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -20.34,
"target": -19.37,
"change": 0.97
},
"qed": {
"source": 0.16,
"target": 0.51,
"change": 0.35
},
"drd2": {
"source": 0.43,
"target": 0.8,
"change": 0.37
},
"bbbp": {
"source": 0.58,
"target": 0.84,
"change": 0.26
},
"mutageni... | 0 | train | seen | C[N+](C)(C)c1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | bbbp+drd2+qed |
mumoinstruct:train:45293e4a22c41b9b | 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(S(=O)(=O)c4ccc(Cl)c(Cl)c4)CC3)cc21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain ... | <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(S(=O)(=O)c4ccc(Cl)c(Cl)c4)CC3)cc21", "properties": {"plogp": {"source": 1.7, "target": 1.67, "change": -0.03}, "qed": {"source": 0.54, "target": 0.7, "change": 0.16}, "drd2": {"source": 0.01, "target": 0.68, "change": 0.67}, "bbbp": {"source": 0.22, "target": 0.56, "... | bbbp+drd2+qed | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(S(=O)(=O)c4ccc(Cl)c(Cl)c4)CC3)cc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | {
"plogp": {
"source": 1.7,
"target": 1.67,
"change": -0.03
},
"qed": {
"source": 0.54,
"target": 0.7,
"change": 0.16
},
"drd2": {
"source": 0.01,
"target": 0.68,
"change": 0.67
},
"bbbp": {
"source": 0.22,
"target": 0.56,
"change": 0.34
},
"mutagenicity... | 4 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | bbbp+drd2+qed |
mumoinstruct:train:7f0f6e6dc606142f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cn(C2CCCN(Cc3ccc(C(=O)O)c(Oc4cccc(Cl)c4)c3)C2)c(=O)[nH]c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a vali... | <SMILES> Cc1cn(C2CCCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C2)c(=O)[nH]c1=O </SMILES> | {"source_smiles": "Cc1cn(C2CCCN(Cc3ccc(C(=O)O)c(Oc4cccc(Cl)c4)c3)C2)c(=O)[nH]c1=O", "properties": {"plogp": {"source": 1.33, "target": 1.79, "change": 0.46}, "qed": {"source": 0.57, "target": 0.67, "change": 0.1}, "drd2": {"source": 0.3, "target": 0.75, "change": 0.45}, "bbbp": {"source": 0.43, "target": 0.77, "change"... | bbbp+drd2+qed | Cc1cn(C2CCCN(Cc3ccc(C(=O)O)c(Oc4cccc(Cl)c4)c3)C2)c(=O)[nH]c1=O | Cc1cn(C2CCCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C2)c(=O)[nH]c1=O | {
"plogp": {
"source": 1.33,
"target": 1.79,
"change": 0.46
},
"qed": {
"source": 0.57,
"target": 0.67,
"change": 0.1
},
"drd2": {
"source": 0.3,
"target": 0.75,
"change": 0.45
},
"bbbp": {
"source": 0.43,
"target": 0.77,
"change": 0.34
},
"mutagenicity"... | 0 | train | seen | Cc1cn(C2CCCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C2)c(=O)[nH]c1=O | bbbp+drd2+qed |
mumoinstruct:train:c319d716c2cabf34 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2c(Nc3ccc(CCc4ccccc4)cc3)c(C#N)cnc2cc1OCCCN1CCOCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMIL... | <SMILES> COc1cc2ncc(C#N)c(Nc3ccc(Cl)cc3Cl)c2cc1OCCCN1CCOCC1 </SMILES> | {"source_smiles": "COc1cc2c(Nc3ccc(CCc4ccccc4)cc3)c(C#N)cnc2cc1OCCCN1CCOCC1", "properties": {"plogp": {"source": 3.13, "target": 2.8, "change": -0.33}, "qed": {"source": 0.25, "target": 0.43, "change": 0.18}, "drd2": {"source": 0.12, "target": 0.39, "change": 0.27}, "bbbp": {"source": 0.54, "target": 0.81, "change": 0.... | bbbp+drd2+qed | COc1cc2c(Nc3ccc(CCc4ccccc4)cc3)c(C#N)cnc2cc1OCCCN1CCOCC1 | COc1cc2ncc(C#N)c(Nc3ccc(Cl)cc3Cl)c2cc1OCCCN1CCOCC1 | {
"plogp": {
"source": 3.13,
"target": 2.8,
"change": -0.33
},
"qed": {
"source": 0.25,
"target": 0.43,
"change": 0.18
},
"drd2": {
"source": 0.12,
"target": 0.39,
"change": 0.27
},
"bbbp": {
"source": 0.54,
"target": 0.81,
"change": 0.27
},
"mutagenicit... | 0 | train | seen | COc1cc2ncc(C#N)c(Nc3ccc(Cl)cc3Cl)c2cc1OCCCN1CCOCC1 | bbbp+drd2+qed |
mumoinstruct:train:2b092f0a9af880e7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)c1ccc(OCCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES re... | <SMILES> OC(c1ccccc1)(c1ccccc1)C1CCN(CCCOc2ccc(F)cc2)CC1 </SMILES> | {"source_smiles": "CC(C)c1ccc(OCCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1", "properties": {"plogp": {"source": 3.79, "target": 3.2, "change": -0.59}, "qed": {"source": 0.4, "target": 0.51, "change": 0.11}, "drd2": {"source": 0.08, "target": 0.5, "change": 0.42}, "bbbp": {"source": 0.66, "target": 0.88, "change": 0.22}, "m... | bbbp+drd2+qed | CC(C)c1ccc(OCCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 | OC(c1ccccc1)(c1ccccc1)C1CCN(CCCOc2ccc(F)cc2)CC1 | {
"plogp": {
"source": 3.79,
"target": 3.2,
"change": -0.59
},
"qed": {
"source": 0.4,
"target": 0.51,
"change": 0.11
},
"drd2": {
"source": 0.08,
"target": 0.5,
"change": 0.42
},
"bbbp": {
"source": 0.66,
"target": 0.88,
"change": 0.22
},
"mutagenicity"... | 2 | train | seen | OC(c1ccccc1)(c1ccccc1)C1CCN(CCCOc2ccc(F)cc2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:e48d009691d13237 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOC(=O)N1CCN(CCCOc2ccc(C(=O)c3ccc(OC)cc3)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES repr... | <SMILES> CCOC(=O)N1CCN(CCCOc2ccc(-c3ccsc3)cc2)CC1 </SMILES> | {"source_smiles": "CCOC(=O)N1CCN(CCCOc2ccc(C(=O)c3ccc(OC)cc3)cc2)CC1", "properties": {"plogp": {"source": 2.17, "target": 2.39, "change": 0.22}, "qed": {"source": 0.45, "target": 0.69, "change": 0.24}, "drd2": {"source": 0.03, "target": 0.27, "change": 0.24}, "bbbp": {"source": 0.72, "target": 0.98, "change": 0.26}, "m... | bbbp+drd2+qed | CCOC(=O)N1CCN(CCCOc2ccc(C(=O)c3ccc(OC)cc3)cc2)CC1 | CCOC(=O)N1CCN(CCCOc2ccc(-c3ccsc3)cc2)CC1 | {
"plogp": {
"source": 2.17,
"target": 2.39,
"change": 0.22
},
"qed": {
"source": 0.45,
"target": 0.69,
"change": 0.24
},
"drd2": {
"source": 0.03,
"target": 0.27,
"change": 0.24
},
"bbbp": {
"source": 0.72,
"target": 0.98,
"change": 0.26
},
"mutagenicit... | 5 | train | seen | CCOC(=O)N1CCN(CCCOc2ccc(-c3ccsc3)cc2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:641a80ab5739718b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C(=NC)NC#N)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a v... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCN(C(=NC)NC#N)CC3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.33, "target": 0.9, "change": 1.23}, "qed": {"source": 0.18, "target": 0.59, "change": 0.41}, "drd2": {"source": 0.02, "target": 0.46, "change": 0.44}, "bbbp": {"source": 0.15, "target": 0.83, "ch... | bbbp+drd2+qed | CCc1ncnc(-c2ccc(C(=O)N3CCN(C(=NC)NC#N)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.33,
"target": 0.9,
"change": 1.23
},
"qed": {
"source": 0.18,
"target": 0.59,
"change": 0.41
},
"drd2": {
"source": 0.02,
"target": 0.46,
"change": 0.44
},
"bbbp": {
"source": 0.15,
"target": 0.83,
"change": 0.68
},
"mutagenicit... | 4 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+qed |
mumoinstruct:train:cd4366796cedac5b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(C2CC(=NCCCN(C)C)c3c(n(O)c4ccc(Cl)cc4c3=O)C2)cc(OC)c1OC </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid... | <SMILES> CN(C)CCCN=C1CC(c2ccncc2)Cc2c1c(=O)c1cc(Cl)ccc1n2O </SMILES> | {"source_smiles": "COc1cc(C2CC(=NCCCN(C)C)c3c(n(O)c4ccc(Cl)cc4c3=O)C2)cc(OC)c1OC", "properties": {"plogp": {"source": 1.04, "target": 0.59, "change": -0.45}, "qed": {"source": 0.36, "target": 0.5, "change": 0.14}, "drd2": {"source": 0.07, "target": 0.35, "change": 0.28}, "bbbp": {"source": 0.62, "target": 0.89, "change... | bbbp+drd2+qed | COc1cc(C2CC(=NCCCN(C)C)c3c(n(O)c4ccc(Cl)cc4c3=O)C2)cc(OC)c1OC | CN(C)CCCN=C1CC(c2ccncc2)Cc2c1c(=O)c1cc(Cl)ccc1n2O | {
"plogp": {
"source": 1.04,
"target": 0.59,
"change": -0.45
},
"qed": {
"source": 0.36,
"target": 0.5,
"change": 0.14
},
"drd2": {
"source": 0.07,
"target": 0.35,
"change": 0.28
},
"bbbp": {
"source": 0.62,
"target": 0.89,
"change": 0.27
},
"mutagenicit... | 5 | train | seen | CN(C)CCCN=C1CC(c2ccncc2)Cc2c1c(=O)c1cc(Cl)ccc1n2O | bbbp+drd2+qed |
mumoinstruct:train:00d68b393ee1ff62 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=S(=O)(c1ccccc1Cl)N1CCC(N2CCC(O)(c3ccc(Oc4ccccc4)cc3)CC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid... | <SMILES> O=S(=O)(c1ccccc1Cl)N1CCC(N2CCC(O)(c3ccc(Br)cc3)CC2)CC1 </SMILES> | {"source_smiles": "O=S(=O)(c1ccccc1Cl)N1CCC(N2CCC(O)(c3ccc(Oc4ccccc4)cc3)CC2)CC1", "properties": {"plogp": {"source": 2.88, "target": 2.17, "change": -0.71}, "qed": {"source": 0.47, "target": 0.66, "change": 0.19}, "drd2": {"source": 0.37, "target": 0.89, "change": 0.52}, "bbbp": {"source": 0.52, "target": 0.83, "chang... | bbbp+drd2+qed | O=S(=O)(c1ccccc1Cl)N1CCC(N2CCC(O)(c3ccc(Oc4ccccc4)cc3)CC2)CC1 | O=S(=O)(c1ccccc1Cl)N1CCC(N2CCC(O)(c3ccc(Br)cc3)CC2)CC1 | {
"plogp": {
"source": 2.88,
"target": 2.17,
"change": -0.71
},
"qed": {
"source": 0.47,
"target": 0.66,
"change": 0.19
},
"drd2": {
"source": 0.37,
"target": 0.89,
"change": 0.52
},
"bbbp": {
"source": 0.52,
"target": 0.83,
"change": 0.31
},
"mutagenici... | 0 | train | seen | O=S(=O)(c1ccccc1Cl)N1CCC(N2CCC(O)(c3ccc(Br)cc3)CC2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:80bd64846c3317ca | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)C(C#N)=Cc3cnc[nH]3)c2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only con... | <SMILES> COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)CCN3CCOCC3)c2)n1 </SMILES> | {"source_smiles": "COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)C(C#N)=Cc3cnc[nH]3)c2)n1", "properties": {"plogp": {"source": 1.71, "target": 1.74, "change": 0.03}, "qed": {"source": 0.19, "target": 0.36, "change": 0.17}, "drd2": {"source": 0.05, "target": 0.29, "change": 0.24}, "bbbp": {"source": 0.2, "target": 0.... | bbbp+drd2+qed | COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)C(C#N)=Cc3cnc[nH]3)c2)n1 | COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)CCN3CCOCC3)c2)n1 | {
"plogp": {
"source": 1.71,
"target": 1.74,
"change": 0.03
},
"qed": {
"source": 0.19,
"target": 0.36,
"change": 0.17
},
"drd2": {
"source": 0.05,
"target": 0.29,
"change": 0.24
},
"bbbp": {
"source": 0.2,
"target": 0.4,
"change": 0.2
},
"mutagenicity":... | 4 | train | seen | COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)CCN3CCOCC3)c2)n1 | bbbp+drd2+qed |
mumoinstruct:train:37a43ff227396c08 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)CCCNS(=O)(=O)c2ccc(-c3ccccc3)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only con... | <SMILES> COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)CCc2cccs2)CC1 </SMILES> | {"source_smiles": "COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)CCCNS(=O)(=O)c2ccc(-c3ccccc3)cc2)CC1", "properties": {"plogp": {"source": 1.87, "target": 1.53, "change": -0.34}, "qed": {"source": 0.15, "target": 0.44, "change": 0.29}, "drd2": {"source": 0.28, "target": 0.81, "change": 0.53}, "bbbp": {"source": 0.63, "target": ... | bbbp+drd2+qed | COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)CCCNS(=O)(=O)c2ccc(-c3ccccc3)cc2)CC1 | COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)CCc2cccs2)CC1 | {
"plogp": {
"source": 1.87,
"target": 1.53,
"change": -0.34
},
"qed": {
"source": 0.15,
"target": 0.44,
"change": 0.29
},
"drd2": {
"source": 0.28,
"target": 0.81,
"change": 0.53
},
"bbbp": {
"source": 0.63,
"target": 0.89,
"change": 0.26
},
"mutagenici... | 4 | train | seen | COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)CCc2cccs2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:ffe500b2dca268cc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=N)NCC1Cc2ccccc2CN1C(=O)C(N)Cc1c(C)cc(O)cc1C </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES repres... | <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN(C)C </SMILES> | {"source_smiles": "CC(=N)NCC1Cc2ccccc2CN1C(=O)C(N)Cc1c(C)cc(O)cc1C", "properties": {"plogp": {"source": -0.51, "target": -0.19, "change": 0.32}, "qed": {"source": 0.46, "target": 0.83, "change": 0.37}, "drd2": {"source": 0.11, "target": 0.36, "change": 0.25}, "bbbp": {"source": 0.49, "target": 0.8, "change": 0.31}, "mu... | bbbp+drd2+qed | CC(=N)NCC1Cc2ccccc2CN1C(=O)C(N)Cc1c(C)cc(O)cc1C | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN(C)C | {
"plogp": {
"source": -0.51,
"target": -0.19,
"change": 0.32
},
"qed": {
"source": 0.46,
"target": 0.83,
"change": 0.37
},
"drd2": {
"source": 0.11,
"target": 0.36,
"change": 0.25
},
"bbbp": {
"source": 0.49,
"target": 0.8,
"change": 0.31
},
"mutagenici... | 1 | train | seen | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN(C)C | bbbp+drd2+qed |
mumoinstruct:train:b17e0a51fe3cf2cb | 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(c4ccccc4n2C)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": -26.54, "change": 2.43}, "qed": {"source": 0.27, "target": 0.62, "change": 0.35}, "drd2": {"source": 0.04, "target": 0.88, "change": 0.84}, "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(c4ccccc4n2C)CC3(O)C1C5 | {
"plogp": {
"source": -28.97,
"target": -26.54,
"change": 2.43
},
"qed": {
"source": 0.27,
"target": 0.62,
"change": 0.35
},
"drd2": {
"source": 0.04,
"target": 0.88,
"change": 0.84
},
"bbbp": {
"source": 0.55,
"target": 0.98,
"change": 0.43
},
"mutagen... | 0 | train | seen | CN1CCC23c4c5ccc(O)c4OC2c2c(c4ccccc4n2C)CC3(O)C1C5 | bbbp+drd2+qed |
mumoinstruct:train:e67998775beab757 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)C(C#N)=Cc3ccc(C#N)cc3)c2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only ... | <SMILES> COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)CCC3CC3)c2)n1 </SMILES> | {"source_smiles": "COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)C(C#N)=Cc3ccc(C#N)cc3)c2)n1", "properties": {"plogp": {"source": 2.69, "target": 2.87, "change": 0.18}, "qed": {"source": 0.17, "target": 0.35, "change": 0.18}, "drd2": {"source": 0.04, "target": 0.5, "change": 0.46}, "bbbp": {"source": 0.22, "target":... | bbbp+drd2+qed | COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)C(C#N)=Cc3ccc(C#N)cc3)c2)n1 | COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)CCC3CC3)c2)n1 | {
"plogp": {
"source": 2.69,
"target": 2.87,
"change": 0.18
},
"qed": {
"source": 0.17,
"target": 0.35,
"change": 0.18
},
"drd2": {
"source": 0.04,
"target": 0.5,
"change": 0.46
},
"bbbp": {
"source": 0.22,
"target": 0.64,
"change": 0.42
},
"mutagenicity... | 4 | train | seen | COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)CCC3CC3)c2)n1 | bbbp+drd2+qed |
mumoinstruct:train:ff0c6ef986572410 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCCCN1CCOCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only cont... | <SMILES> COc1cc2c(Oc3ccc(N)cc3F)ccnc2cc1OCCCN1CCOCC1 </SMILES> | {"source_smiles": "COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCCCN1CCOCC1", "properties": {"plogp": {"source": 2.75, "target": 1.95, "change": -0.8}, "qed": {"source": 0.15, "target": 0.43, "change": 0.28}, "drd2": {"source": 0.06, "target": 0.45, "change": 0.39}, "bbbp": {"source": 0.7, "target": 0.9... | bbbp+drd2+qed | COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCCCN1CCOCC1 | COc1cc2c(Oc3ccc(N)cc3F)ccnc2cc1OCCCN1CCOCC1 | {
"plogp": {
"source": 2.75,
"target": 1.95,
"change": -0.8
},
"qed": {
"source": 0.15,
"target": 0.43,
"change": 0.28
},
"drd2": {
"source": 0.06,
"target": 0.45,
"change": 0.39
},
"bbbp": {
"source": 0.7,
"target": 0.94,
"change": 0.24
},
"mutagenicity... | 2 | train | seen | COc1cc2c(Oc3ccc(N)cc3F)ccnc2cc1OCCCN1CCOCC1 | bbbp+drd2+qed |
mumoinstruct:train:38598f19d861c5b7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCCc1ccc(C(=O)Nc2ccc(N3CCN(CC(O)(Cn4cncn4)c4ccc(F)cc4F)CC3)c(F)c2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain... | <SMILES> Nc1ccc(N2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c(F)c1 </SMILES> | {"source_smiles": "CCCc1ccc(C(=O)Nc2ccc(N3CCN(CC(O)(Cn4cncn4)c4ccc(F)cc4F)CC3)c(F)c2)cc1", "properties": {"plogp": {"source": 1.52, "target": -0.25, "change": -1.77}, "qed": {"source": 0.29, "target": 0.58, "change": 0.29}, "drd2": {"source": 0.23, "target": 0.65, "change": 0.42}, "bbbp": {"source": 0.4, "target": 0.61... | bbbp+drd2+qed | CCCc1ccc(C(=O)Nc2ccc(N3CCN(CC(O)(Cn4cncn4)c4ccc(F)cc4F)CC3)c(F)c2)cc1 | Nc1ccc(N2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c(F)c1 | {
"plogp": {
"source": 1.52,
"target": -0.25,
"change": -1.77
},
"qed": {
"source": 0.29,
"target": 0.58,
"change": 0.29
},
"drd2": {
"source": 0.23,
"target": 0.65,
"change": 0.42
},
"bbbp": {
"source": 0.4,
"target": 0.61,
"change": 0.21
},
"mutagenici... | 5 | train | seen | Nc1ccc(N2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c(F)c1 | bbbp+drd2+qed |
mumoinstruct:train:2eaeb4b31a500d10 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OC(CN1CCN(c2ccc(N=Cc3ccc(Cl)c(Cl)c3)cc2)CC1)(Cn1cncn1)c1ccc(F)cc1F </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a ... | <SMILES> CC(C)(C)c1ccc(N2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 </SMILES> | {"source_smiles": "OC(CN1CCN(c2ccc(N=Cc3ccc(Cl)c(Cl)c3)cc2)CC1)(Cn1cncn1)c1ccc(F)cc1F", "properties": {"plogp": {"source": 1.85, "target": 0.93, "change": -0.92}, "qed": {"source": 0.29, "target": 0.62, "change": 0.33}, "drd2": {"source": 0.25, "target": 0.56, "change": 0.31}, "bbbp": {"source": 0.56, "target": 0.82, "... | bbbp+drd2+qed | OC(CN1CCN(c2ccc(N=Cc3ccc(Cl)c(Cl)c3)cc2)CC1)(Cn1cncn1)c1ccc(F)cc1F | CC(C)(C)c1ccc(N2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 | {
"plogp": {
"source": 1.85,
"target": 0.93,
"change": -0.92
},
"qed": {
"source": 0.29,
"target": 0.62,
"change": 0.33
},
"drd2": {
"source": 0.25,
"target": 0.56,
"change": 0.31
},
"bbbp": {
"source": 0.56,
"target": 0.82,
"change": 0.26
},
"mutagenici... | 2 | train | seen | CC(C)(C)c1ccc(N2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 | bbbp+drd2+qed |
mumoinstruct:train:7704bff0828e66fe | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(S(=O)(=O)NCC(c2ccco2)N2CCN(c3ccc(F)cc3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES... | <SMILES> COc1ccc(S(=O)(=O)NCC(c2ccc(F)cc2)N2CCN(C)CC2)cc1 </SMILES> | {"source_smiles": "COc1ccc(S(=O)(=O)NCC(c2ccco2)N2CCN(c3ccc(F)cc3)CC2)cc1", "properties": {"plogp": {"source": 1.21, "target": 0.6, "change": -0.61}, "qed": {"source": 0.56, "target": 0.76, "change": 0.2}, "drd2": {"source": 0.01, "target": 0.31, "change": 0.3}, "bbbp": {"source": 0.66, "target": 0.92, "change": 0.26},... | bbbp+drd2+qed | COc1ccc(S(=O)(=O)NCC(c2ccco2)N2CCN(c3ccc(F)cc3)CC2)cc1 | COc1ccc(S(=O)(=O)NCC(c2ccc(F)cc2)N2CCN(C)CC2)cc1 | {
"plogp": {
"source": 1.21,
"target": 0.6,
"change": -0.61
},
"qed": {
"source": 0.56,
"target": 0.76,
"change": 0.2
},
"drd2": {
"source": 0.01,
"target": 0.31,
"change": 0.3
},
"bbbp": {
"source": 0.66,
"target": 0.92,
"change": 0.26
},
"mutagenicity"... | 0 | train | seen | COc1ccc(S(=O)(=O)NCC(c2ccc(F)cc2)N2CCN(C)CC2)cc1 | bbbp+drd2+qed |
mumoinstruct:train:d1d50f96c062189a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(=NCCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5)NCc1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only ... | <SMILES> O=[N+]([O-])c1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES> | {"source_smiles": "NC(=NCCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5)NCc1ccccc1", "properties": {"plogp": {"source": -18.89, "target": -19.21, "change": -0.32}, "qed": {"source": 0.16, "target": 0.41, "change": 0.25}, "drd2": {"source": 0.18, "target": 0.82, "change": 0.64}, "bbbp": {"source": 0.67, "ta... | bbbp+drd2+qed | NC(=NCCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5)NCc1ccccc1 | O=[N+]([O-])c1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -18.89,
"target": -19.21,
"change": -0.32
},
"qed": {
"source": 0.16,
"target": 0.41,
"change": 0.25
},
"drd2": {
"source": 0.18,
"target": 0.82,
"change": 0.64
},
"bbbp": {
"source": 0.67,
"target": 0.9,
"change": 0.23
},
"mutagen... | 1 | train | seen | O=[N+]([O-])c1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | bbbp+drd2+qed |
mumoinstruct:train:df34b7d7d06d5552 | 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(NCCCNCCCl)c2c1 </SMILES> | {"source_smiles": "COc1ccc2nc3cc(Cl)ccc3c(NCCCNCc3cc(OC)c(OC)c(OC)c3)c2c1", "properties": {"plogp": {"source": 3.2, "target": 2.59, "change": -0.61}, "qed": {"source": 0.21, "target": 0.34, "change": 0.13}, "drd2": {"source": 0.02, "target": 0.38, "change": 0.36}, "bbbp": {"source": 0.55, "target": 0.93, "change": 0.38... | bbbp+drd2+qed | COc1ccc2nc3cc(Cl)ccc3c(NCCCNCc3cc(OC)c(OC)c(OC)c3)c2c1 | COc1ccc2nc3cc(Cl)ccc3c(NCCCNCCCl)c2c1 | {
"plogp": {
"source": 3.2,
"target": 2.59,
"change": -0.61
},
"qed": {
"source": 0.21,
"target": 0.34,
"change": 0.13
},
"drd2": {
"source": 0.02,
"target": 0.38,
"change": 0.36
},
"bbbp": {
"source": 0.55,
"target": 0.93,
"change": 0.38
},
"mutagenicit... | 4 | train | seen | COc1ccc2nc3cc(Cl)ccc3c(NCCCNCCCl)c2c1 | bbbp+drd2+qed |
mumoinstruct:train:1485cecec80663de | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(C(C(=O)Nc2ccc(NC(=O)c3ccc4ccccc4c3)cc2C(=O)c2ccccc2)c2ccccc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only conta... | <SMILES> CN1CCN(C(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)c2ccccc2)CC1 </SMILES> | {"source_smiles": "CN1CCN(C(C(=O)Nc2ccc(NC(=O)c3ccc4ccccc4c3)cc2C(=O)c2ccccc2)c2ccccc2)CC1", "properties": {"plogp": {"source": 3.08, "target": 2.22, "change": -0.86}, "qed": {"source": 0.21, "target": 0.57, "change": 0.36}, "drd2": {"source": 0.05, "target": 0.26, "change": 0.21}, "bbbp": {"source": 0.71, "target": 0.... | bbbp+drd2+qed | CN1CCN(C(C(=O)Nc2ccc(NC(=O)c3ccc4ccccc4c3)cc2C(=O)c2ccccc2)c2ccccc2)CC1 | CN1CCN(C(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)c2ccccc2)CC1 | {
"plogp": {
"source": 3.08,
"target": 2.22,
"change": -0.86
},
"qed": {
"source": 0.21,
"target": 0.57,
"change": 0.36
},
"drd2": {
"source": 0.05,
"target": 0.26,
"change": 0.21
},
"bbbp": {
"source": 0.71,
"target": 0.92,
"change": 0.21
},
"mutagenici... | 1 | train | seen | CN1CCN(C(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)c2ccccc2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:5d49f520dae0516e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)C(C#N)=Cc3ccc(SC)cc3)c2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only c... | <SMILES> COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)CCN3CCN(C)CC3)c2)n1 </SMILES> | {"source_smiles": "COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)C(C#N)=Cc3ccc(SC)cc3)c2)n1", "properties": {"plogp": {"source": 3.27, "target": 1.66, "change": -1.61}, "qed": {"source": 0.11, "target": 0.36, "change": 0.25}, "drd2": {"source": 0.04, "target": 0.27, "change": 0.23}, "bbbp": {"source": 0.23, "target"... | bbbp+drd2+qed | COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)C(C#N)=Cc3ccc(SC)cc3)c2)n1 | COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)CCN3CCN(C)CC3)c2)n1 | {
"plogp": {
"source": 3.27,
"target": 1.66,
"change": -1.61
},
"qed": {
"source": 0.11,
"target": 0.36,
"change": 0.25
},
"drd2": {
"source": 0.04,
"target": 0.27,
"change": 0.23
},
"bbbp": {
"source": 0.23,
"target": 0.5,
"change": 0.27
},
"mutagenicit... | 2 | train | seen | COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)CCN3CCN(C)CC3)c2)n1 | bbbp+drd2+qed |
mumoinstruct:train:cd8ec2f50dd43089 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)Oc1ccccc1Cn1c(C(C)c2ccc(CC(C)C)cc2)nc2ccccc21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES re... | <SMILES> CC(C)Cc1ccc(C(C)c2nc3ccccc3n2Cc2ccc(F)cc2)cc1 </SMILES> | {"source_smiles": "CC(=O)Oc1ccccc1Cn1c(C(C)c2ccc(CC(C)C)cc2)nc2ccccc21", "properties": {"plogp": {"source": 3.3, "target": 3.69, "change": 0.39}, "qed": {"source": 0.26, "target": 0.37, "change": 0.11}, "drd2": {"source": 0.02, "target": 0.79, "change": 0.77}, "bbbp": {"source": 0.55, "target": 0.8, "change": 0.25}, "m... | bbbp+drd2+qed | CC(=O)Oc1ccccc1Cn1c(C(C)c2ccc(CC(C)C)cc2)nc2ccccc21 | CC(C)Cc1ccc(C(C)c2nc3ccccc3n2Cc2ccc(F)cc2)cc1 | {
"plogp": {
"source": 3.3,
"target": 3.69,
"change": 0.39
},
"qed": {
"source": 0.26,
"target": 0.37,
"change": 0.11
},
"drd2": {
"source": 0.02,
"target": 0.79,
"change": 0.77
},
"bbbp": {
"source": 0.55,
"target": 0.8,
"change": 0.25
},
"mutagenicity"... | 1 | train | seen | CC(C)Cc1ccc(C(C)c2nc3ccccc3n2Cc2ccc(F)cc2)cc1 | 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)CCCc1cccs1)CC2 </SMILES> | {"source_smiles": "COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1ccc(OCc3ccccc3)cc1)CC2", "properties": {"plogp": {"source": -0.93, "target": -1.85, "change": -0.92}, "qed": {"source": 0.36, "target": 0.59, "change": 0.23}, "drd2": {"source": 0.09, "target": 0.35, "change": 0.26}, "bbbp": {"source": 0.65, "target": 0.94, "change":... | bbbp+drd2+qed | COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1ccc(OCc3ccccc3)cc1)CC2 | COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCCc1cccs1)CC2 | {
"plogp": {
"source": -0.93,
"target": -1.85,
"change": -0.92
},
"qed": {
"source": 0.36,
"target": 0.59,
"change": 0.23
},
"drd2": {
"source": 0.09,
"target": 0.35,
"change": 0.26
},
"bbbp": {
"source": 0.65,
"target": 0.94,
"change": 0.29
},
"mutageni... | 0 | train | seen | COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCCc1cccs1)CC2 | bbbp+drd2+qed |
mumoinstruct:train:5a9c90f744d48360 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#Cc1c(F)c(F)c(-c2cc(COCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)c2)c(F)c1F </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a v... | <SMILES> Fc1cccc(-c2cc(COCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)c2)c1 </SMILES> | {"source_smiles": "N#Cc1c(F)c(F)c(-c2cc(COCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)c2)c(F)c1F", "properties": {"plogp": {"source": 3.03, "target": 3.48, "change": 0.45}, "qed": {"source": 0.29, "target": 0.45, "change": 0.16}, "drd2": {"source": 0.11, "target": 0.32, "change": 0.21}, "bbbp": {"source": 0.66, "target": 0.88, "ch... | bbbp+drd2+qed | N#Cc1c(F)c(F)c(-c2cc(COCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)c2)c(F)c1F | Fc1cccc(-c2cc(COCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)c2)c1 | {
"plogp": {
"source": 3.03,
"target": 3.48,
"change": 0.45
},
"qed": {
"source": 0.29,
"target": 0.45,
"change": 0.16
},
"drd2": {
"source": 0.11,
"target": 0.32,
"change": 0.21
},
"bbbp": {
"source": 0.66,
"target": 0.88,
"change": 0.22
},
"mutagenicit... | 0 | train | seen | Fc1cccc(-c2cc(COCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)c2)c1 | bbbp+drd2+qed |
mumoinstruct:train:bba709a17cb6aacc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC([NH3+])(CO)CCCN1CC[NH+]2CCCC2C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES representation of t... | <SMILES> CC([NH3+])(CCCN1CC[NH+]2CCCC2C1)Cc1ccc(O)cc1 </SMILES> | {"source_smiles": "CC([NH3+])(CO)CCCN1CC[NH+]2CCCC2C1", "properties": {"plogp": {"source": -6.17, "target": -3.88, "change": 2.29}, "qed": {"source": 0.53, "target": 0.7, "change": 0.17}, "drd2": {"source": 0.02, "target": 0.57, "change": 0.55}, "bbbp": {"source": 0.13, "target": 0.39, "change": 0.26}, "mutagenicity": ... | bbbp+drd2+qed | CC([NH3+])(CO)CCCN1CC[NH+]2CCCC2C1 | CC([NH3+])(CCCN1CC[NH+]2CCCC2C1)Cc1ccc(O)cc1 | {
"plogp": {
"source": -6.17,
"target": -3.88,
"change": 2.29
},
"qed": {
"source": 0.53,
"target": 0.7,
"change": 0.17
},
"drd2": {
"source": 0.02,
"target": 0.57,
"change": 0.55
},
"bbbp": {
"source": 0.13,
"target": 0.39,
"change": 0.26
},
"mutagenici... | 0 | train | seen | CC([NH3+])(CCCN1CC[NH+]2CCCC2C1)Cc1ccc(O)cc1 | bbbp+drd2+qed |
mumoinstruct:train:141d25434c6c2d86 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)CC(NC(=O)Oc1ccccc1)C(=O)NC1CCN(Cc2ccc(OCCCN(C)C)cc2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid S... | <SMILES> CN(C)CCCOc1ccc(CN2CCC(NC(=O)c3ccccc3)C2)cc1 </SMILES> | {"source_smiles": "CC(C)CC(NC(=O)Oc1ccccc1)C(=O)NC1CCN(Cc2ccc(OCCCN(C)C)cc2)C1", "properties": {"plogp": {"source": 1.18, "target": 1.41, "change": 0.23}, "qed": {"source": 0.4, "target": 0.68, "change": 0.28}, "drd2": {"source": 0.04, "target": 0.38, "change": 0.34}, "bbbp": {"source": 0.63, "target": 0.85, "change": ... | bbbp+drd2+qed | CC(C)CC(NC(=O)Oc1ccccc1)C(=O)NC1CCN(Cc2ccc(OCCCN(C)C)cc2)C1 | CN(C)CCCOc1ccc(CN2CCC(NC(=O)c3ccccc3)C2)cc1 | {
"plogp": {
"source": 1.18,
"target": 1.41,
"change": 0.23
},
"qed": {
"source": 0.4,
"target": 0.68,
"change": 0.28
},
"drd2": {
"source": 0.04,
"target": 0.38,
"change": 0.34
},
"bbbp": {
"source": 0.63,
"target": 0.85,
"change": 0.22
},
"mutagenicity... | 0 | train | seen | CN(C)CCCOc1ccc(CN2CCC(NC(=O)c3ccccc3)C2)cc1 | bbbp+drd2+qed |
mumoinstruct:train:d0fe5e1d52abaf4f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(O)c4OC2c2ncc(-c4ccc(Cl)cc4)cc2CC3(OC(=O)c2ccccc2)C1C5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain... | <SMILES> CN1CCC23c4c5ccc(O)c4OC2c2ncc(-c4ccc(Cl)cc4)cc2CC3(O)C1C5 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(O)c4OC2c2ncc(-c4ccc(Cl)cc4)cc2CC3(OC(=O)c2ccccc2)C1C5", "properties": {"plogp": {"source": -24.51, "target": -25.68, "change": -1.17}, "qed": {"source": 0.32, "target": 0.59, "change": 0.27}, "drd2": {"source": 0.22, "target": 0.86, "change": 0.64}, "bbbp": {"source": 0.64, "target": ... | bbbp+drd2+qed | CN1CCC23c4c5ccc(O)c4OC2c2ncc(-c4ccc(Cl)cc4)cc2CC3(OC(=O)c2ccccc2)C1C5 | CN1CCC23c4c5ccc(O)c4OC2c2ncc(-c4ccc(Cl)cc4)cc2CC3(O)C1C5 | {
"plogp": {
"source": -24.51,
"target": -25.68,
"change": -1.17
},
"qed": {
"source": 0.32,
"target": 0.59,
"change": 0.27
},
"drd2": {
"source": 0.22,
"target": 0.86,
"change": 0.64
},
"bbbp": {
"source": 0.64,
"target": 0.91,
"change": 0.27
},
"mutage... | 2 | train | seen | CN1CCC23c4c5ccc(O)c4OC2c2ncc(-c4ccc(Cl)cc4)cc2CC3(O)C1C5 | bbbp+drd2+qed |
mumoinstruct:train:4b80686309fd3243 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(Nc4ccc(N5CCC(O)C5)nc4)c3c2)cc(Cl)c1O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a... | <SMILES> COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(N4CCN(C)CC4)c3c2)cc(Cl)c1O </SMILES> | {"source_smiles": "COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(Nc4ccc(N5CCC(O)C5)nc4)c3c2)cc(Cl)c1O", "properties": {"plogp": {"source": 2.14, "target": 2.28, "change": 0.14}, "qed": {"source": 0.27, "target": 0.57, "change": 0.3}, "drd2": {"source": 0.01, "target": 0.64, "change": 0.63}, "bbbp": {"source": 0.2, "target": 0.88, "ch... | bbbp+drd2+qed | COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(Nc4ccc(N5CCC(O)C5)nc4)c3c2)cc(Cl)c1O | COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(N4CCN(C)CC4)c3c2)cc(Cl)c1O | {
"plogp": {
"source": 2.14,
"target": 2.28,
"change": 0.14
},
"qed": {
"source": 0.27,
"target": 0.57,
"change": 0.3
},
"drd2": {
"source": 0.01,
"target": 0.64,
"change": 0.63
},
"bbbp": {
"source": 0.2,
"target": 0.88,
"change": 0.68
},
"mutagenicity"... | 2 | train | seen | COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(N4CCN(C)CC4)c3c2)cc(Cl)c1O | bbbp+drd2+qed |
mumoinstruct:train:d1b700f987a48ab6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(=O)c1ccc(N2CCN(c3cccc(C(=O)NC4C5CC6CC4CC(O)(C6)C5)n3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a val... | <SMILES> O=C(NC1C2CC3CC1CC(O)(C3)C2)c1cccc(N2CCN(Cc3ccccn3)CC2)n1 </SMILES> | {"source_smiles": "NC(=O)c1ccc(N2CCN(c3cccc(C(=O)NC4C5CC6CC4CC(O)(C6)C5)n3)CC2)cc1", "properties": {"plogp": {"source": -8.64, "target": -8.46, "change": 0.18}, "qed": {"source": 0.61, "target": 0.73, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.43, "change": 0.42}, "bbbp": {"source": 0.52, "target": 0.8, "cha... | bbbp+drd2+qed | NC(=O)c1ccc(N2CCN(c3cccc(C(=O)NC4C5CC6CC4CC(O)(C6)C5)n3)CC2)cc1 | O=C(NC1C2CC3CC1CC(O)(C3)C2)c1cccc(N2CCN(Cc3ccccn3)CC2)n1 | {
"plogp": {
"source": -8.64,
"target": -8.46,
"change": 0.18
},
"qed": {
"source": 0.61,
"target": 0.73,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0.43,
"change": 0.42
},
"bbbp": {
"source": 0.52,
"target": 0.8,
"change": 0.28
},
"mutagenici... | 1 | train | seen | O=C(NC1C2CC3CC1CC(O)(C3)C2)c1cccc(N2CCN(Cc3ccccn3)CC2)n1 | bbbp+drd2+qed |
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