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:7d2815ff3f89c1ba | 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)c(Cl)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a... | <SMILES> O=C(NC1C2CC3CC1CC(O)(C3)C2)c1cccc(N2CCN(Cc3ccccc3)CC2)n1 </SMILES> | {"source_smiles": "NC(=O)c1ccc(N2CCN(c3cccc(C(=O)NC4C5CC6CC4CC(O)(C6)C5)n3)CC2)c(Cl)c1", "properties": {"plogp": {"source": -8.3, "target": -7.86, "change": 0.44}, "qed": {"source": 0.57, "target": 0.74, "change": 0.17}, "drd2": {"source": 0.02, "target": 0.24, "change": 0.22}, "bbbp": {"source": 0.6, "target": 0.88, "... | bbbp+drd2+qed | NC(=O)c1ccc(N2CCN(c3cccc(C(=O)NC4C5CC6CC4CC(O)(C6)C5)n3)CC2)c(Cl)c1 | O=C(NC1C2CC3CC1CC(O)(C3)C2)c1cccc(N2CCN(Cc3ccccc3)CC2)n1 | {
"plogp": {
"source": -8.3,
"target": -7.86,
"change": 0.44
},
"qed": {
"source": 0.57,
"target": 0.74,
"change": 0.17
},
"drd2": {
"source": 0.02,
"target": 0.24,
"change": 0.22
},
"bbbp": {
"source": 0.6,
"target": 0.88,
"change": 0.28
},
"mutagenicit... | 4 | train | seen | O=C(NC1C2CC3CC1CC(O)(C3)C2)c1cccc(N2CCN(Cc3ccccc3)CC2)n1 | bbbp+drd2+qed |
mumoinstruct:train:de87f88aeffb1beb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(N2CCS(=O)(=O)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a... | <SMILES> COC(C)C(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(N2CCS(=O)(=O)CC2)cc1", "properties": {"plogp": {"source": 0.58, "target": -0.03, "change": -0.61}, "qed": {"source": 0.55, "target": 0.74, "change": 0.19}, "drd2": {"source": 0.25, "target": 0.81, "change": 0.56}, "bbbp": {"source": 0.71, "target": 0.95,... | bbbp+drd2+qed | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(N2CCS(=O)(=O)CC2)cc1 | COC(C)C(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | {
"plogp": {
"source": 0.58,
"target": -0.03,
"change": -0.61
},
"qed": {
"source": 0.55,
"target": 0.74,
"change": 0.19
},
"drd2": {
"source": 0.25,
"target": 0.81,
"change": 0.56
},
"bbbp": {
"source": 0.71,
"target": 0.95,
"change": 0.24
},
"mutagenic... | 2 | train | seen | COC(C)C(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:45984c8d0da63897 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)C(=O)C(c1ccccc1)N1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid ... | <SMILES> c1ccc(N2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1 </SMILES> | {"source_smiles": "CN(C)C(=O)C(c1ccccc1)N1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1", "properties": {"plogp": {"source": 0.52, "target": 1.68, "change": 1.16}, "qed": {"source": 0.43, "target": 0.55, "change": 0.12}, "drd2": {"source": 0.42, "target": 0.96, "change": 0.54}, "bbbp": {"source": 0.65, "target": 0.92, "change"... | bbbp+drd2+qed | CN(C)C(=O)C(c1ccccc1)N1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 | c1ccc(N2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1 | {
"plogp": {
"source": 0.52,
"target": 1.68,
"change": 1.16
},
"qed": {
"source": 0.43,
"target": 0.55,
"change": 0.12
},
"drd2": {
"source": 0.42,
"target": 0.96,
"change": 0.54
},
"bbbp": {
"source": 0.65,
"target": 0.92,
"change": 0.27
},
"mutagenicit... | 5 | train | seen | c1ccc(N2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1 | bbbp+drd2+qed |
mumoinstruct:train:2ce314dd8ed59112 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1nc(CN2CCN(c3nc(NCCc4ccc(O)cc4)nc(N(C)CCCc4ccc(Cl)cc4)n3)CC2)cs1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a ... | <SMILES> CN1CCN(c2nc(NCCc3ccc(O)cc3)nc(N(C)CCCc3ccc(Cl)cc3)n2)CC1 </SMILES> | {"source_smiles": "Cc1nc(CN2CCN(c3nc(NCCc4ccc(O)cc4)nc(N(C)CCCc4ccc(Cl)cc4)n3)CC2)cs1", "properties": {"plogp": {"source": 2.32, "target": 1.67, "change": -0.65}, "qed": {"source": 0.23, "target": 0.44, "change": 0.21}, "drd2": {"source": 0.11, "target": 0.38, "change": 0.27}, "bbbp": {"source": 0.42, "target": 0.62, "... | bbbp+drd2+qed | Cc1nc(CN2CCN(c3nc(NCCc4ccc(O)cc4)nc(N(C)CCCc4ccc(Cl)cc4)n3)CC2)cs1 | CN1CCN(c2nc(NCCc3ccc(O)cc3)nc(N(C)CCCc3ccc(Cl)cc3)n2)CC1 | {
"plogp": {
"source": 2.32,
"target": 1.67,
"change": -0.65
},
"qed": {
"source": 0.23,
"target": 0.44,
"change": 0.21
},
"drd2": {
"source": 0.11,
"target": 0.38,
"change": 0.27
},
"bbbp": {
"source": 0.42,
"target": 0.62,
"change": 0.2
},
"mutagenicit... | 1 | train | seen | CN1CCN(c2nc(NCCc3ccc(O)cc3)nc(N(C)CCCc3ccc(Cl)cc3)n2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:c27f3bffe9029af1 | 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(OC)c(OC)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(OC)c(OC)c4)CC3)cc21", "properties": {"plogp": {"source": 0.81, "target": 1.67, "change": 0.86}, "qed": {"source": 0.51, "target": 0.7, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.68, "change": 0.68}, "bbbp": {"source": 0.25, "target": 0.56, "c... | bbbp+drd2+qed | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(S(=O)(=O)c4ccc(OC)c(OC)c4)CC3)cc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | {
"plogp": {
"source": 0.81,
"target": 1.67,
"change": 0.86
},
"qed": {
"source": 0.51,
"target": 0.7,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0.68,
"change": 0.68
},
"bbbp": {
"source": 0.25,
"target": 0.56,
"change": 0.31
},
"mutagenicity": ... | 1 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | bbbp+drd2+qed |
mumoinstruct:train:24509ed5f0f16798 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2[nH]cc(Cc3c[nH]c4ccc(OC)cc34)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES representati... | <SMILES> CCNCCc1c[nH]c2ccc(OC)cc12 </SMILES> | {"source_smiles": "COc1ccc2[nH]cc(Cc3c[nH]c4ccc(OC)cc34)c2c1", "properties": {"plogp": {"source": 2.53, "target": 1.38, "change": -1.15}, "qed": {"source": 0.59, "target": 0.76, "change": 0.17}, "drd2": {"source": 0.03, "target": 0.87, "change": 0.84}, "bbbp": {"source": 0.67, "target": 0.96, "change": 0.29}, "mutageni... | bbbp+drd2+qed | COc1ccc2[nH]cc(Cc3c[nH]c4ccc(OC)cc34)c2c1 | CCNCCc1c[nH]c2ccc(OC)cc12 | {
"plogp": {
"source": 2.53,
"target": 1.38,
"change": -1.15
},
"qed": {
"source": 0.59,
"target": 0.76,
"change": 0.17
},
"drd2": {
"source": 0.03,
"target": 0.87,
"change": 0.84
},
"bbbp": {
"source": 0.67,
"target": 0.96,
"change": 0.29
},
"mutagenici... | 0 | train | seen | CCNCCc1c[nH]c2ccc(OC)cc12 | bbbp+drd2+qed |
mumoinstruct:train:cd99147bea0e5027 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(COCC(O)CN2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc(OC)c1OC </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a v... | <SMILES> O=C1c2cccc3cccc(c23)C(=O)N1CCN1CCN(CC(O)COCc2ccc(Cl)cc2)CC1 </SMILES> | {"source_smiles": "COc1cc(COCC(O)CN2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc(OC)c1OC", "properties": {"plogp": {"source": 0.31, "target": 1.01, "change": 0.7}, "qed": {"source": 0.33, "target": 0.45, "change": 0.12}, "drd2": {"source": 0.05, "target": 0.28, "change": 0.23}, "bbbp": {"source": 0.52, "target": 0.82, "cha... | bbbp+drd2+qed | COc1cc(COCC(O)CN2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc(OC)c1OC | O=C1c2cccc3cccc(c23)C(=O)N1CCN1CCN(CC(O)COCc2ccc(Cl)cc2)CC1 | {
"plogp": {
"source": 0.31,
"target": 1.01,
"change": 0.7
},
"qed": {
"source": 0.33,
"target": 0.45,
"change": 0.12
},
"drd2": {
"source": 0.05,
"target": 0.28,
"change": 0.23
},
"bbbp": {
"source": 0.52,
"target": 0.82,
"change": 0.3
},
"mutagenicity"... | 5 | train | seen | O=C1c2cccc3cccc(c23)C(=O)N1CCN1CCN(CC(O)COCc2ccc(Cl)cc2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:a4758c2340eb1296 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(C(=O)CNCCO)CC3)cc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES r... | <SMILES> COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(CC(N)=O)CC3)cc12 </SMILES> | {"source_smiles": "COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(C(=O)CNCCO)CC3)cc12", "properties": {"plogp": {"source": 0.76, "target": 1.19, "change": 0.43}, "qed": {"source": 0.51, "target": 0.71, "change": 0.2}, "drd2": {"source": 0.3, "target": 0.84, "change": 0.54}, "bbbp": {"source": 0.6, "target": 0.96, "change": 0.36}, "m... | bbbp+drd2+qed | COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(C(=O)CNCCO)CC3)cc12 | COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(CC(N)=O)CC3)cc12 | {
"plogp": {
"source": 0.76,
"target": 1.19,
"change": 0.43
},
"qed": {
"source": 0.51,
"target": 0.71,
"change": 0.2
},
"drd2": {
"source": 0.3,
"target": 0.84,
"change": 0.54
},
"bbbp": {
"source": 0.6,
"target": 0.96,
"change": 0.36
},
"mutagenicity":... | 4 | train | seen | COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(CC(N)=O)CC3)cc12 | bbbp+drd2+qed |
mumoinstruct:train:aee6cb47f14bc0bd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Fc1cccc(CNc2cccc(-c3cc(NCCc4cccnc4)ncc3Cl)n2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES repres... | <SMILES> CN1CCC(CNc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1 </SMILES> | {"source_smiles": "Fc1cccc(CNc2cccc(-c3cc(NCCc4cccnc4)ncc3Cl)n2)c1", "properties": {"plogp": {"source": 3.11, "target": 2.8, "change": -0.31}, "qed": {"source": 0.38, "target": 0.52, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.35, "change": 0.34}, "bbbp": {"source": 0.54, "target": 0.91, "change": 0.37}, "mut... | bbbp+drd2+qed | Fc1cccc(CNc2cccc(-c3cc(NCCc4cccnc4)ncc3Cl)n2)c1 | CN1CCC(CNc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1 | {
"plogp": {
"source": 3.11,
"target": 2.8,
"change": -0.31
},
"qed": {
"source": 0.38,
"target": 0.52,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0.35,
"change": 0.34
},
"bbbp": {
"source": 0.54,
"target": 0.91,
"change": 0.37
},
"mutagenicit... | 5 | train | seen | CN1CCC(CNc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:aa8987a82dbfea1d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)CC1NC </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES... | <SMILES> CN1C2CCC1CN(c1cc3c(cc1F)c(=O)c(C(=O)O)cn3-c1ccc(F)cc1)CC2 </SMILES> | {"source_smiles": "CNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)CC1NC", "properties": {"plogp": {"source": -0.68, "target": -3.59, "change": -2.91}, "qed": {"source": 0.58, "target": 0.68, "change": 0.1}, "drd2": {"source": 0.16, "target": 0.46, "change": 0.3}, "bbbp": {"source": 0.12, "target": 0.34, "change": 0.2... | bbbp+drd2+qed | CNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)CC1NC | CN1C2CCC1CN(c1cc3c(cc1F)c(=O)c(C(=O)O)cn3-c1ccc(F)cc1)CC2 | {
"plogp": {
"source": -0.68,
"target": -3.59,
"change": -2.91
},
"qed": {
"source": 0.58,
"target": 0.68,
"change": 0.1
},
"drd2": {
"source": 0.16,
"target": 0.46,
"change": 0.3
},
"bbbp": {
"source": 0.12,
"target": 0.34,
"change": 0.22
},
"mutagenici... | 4 | train | seen | CN1C2CCC1CN(c1cc3c(cc1F)c(=O)c(C(=O)O)cn3-c1ccc(F)cc1)CC2 | bbbp+drd2+qed |
mumoinstruct:train:d78184b0c9f63ad4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(S(=O)(=O)NC3CC3)ccc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only... | <SMILES> O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c2ccccc12 </SMILES> | {"source_smiles": "O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(S(=O)(=O)NC3CC3)ccc12", "properties": {"plogp": {"source": 0.26, "target": 1.62, "change": 1.36}, "qed": {"source": 0.28, "target": 0.49, "change": 0.21}, "drd2": {"source": 0.49, "target": 0.92, "change": 0.43}, "bbbp": {"source": 0.45, "target... | bbbp+drd2+qed | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(S(=O)(=O)NC3CC3)ccc12 | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c2ccccc12 | {
"plogp": {
"source": 0.26,
"target": 1.62,
"change": 1.36
},
"qed": {
"source": 0.28,
"target": 0.49,
"change": 0.21
},
"drd2": {
"source": 0.49,
"target": 0.92,
"change": 0.43
},
"bbbp": {
"source": 0.45,
"target": 0.74,
"change": 0.29
},
"mutagenicit... | 1 | train | seen | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c2ccccc12 | bbbp+drd2+qed |
mumoinstruct:train:e9a8dd7f3f8f83bc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(C=NN)o4)CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SM... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Cl)o4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(C=NN)o4)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -0.73, "target": 0.47, "change": 1.2}, "qed": {"source": 0.37, "target": 0.73, "change": 0.36}, "drd2": {"source": 0.19, "target": 0.51, "change": 0.32}, "bbbp": {"source": 0.4, "target": 0.66, "change": 0... | bbbp+drd2+qed | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(C=NN)o4)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Cl)o4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -0.73,
"target": 0.47,
"change": 1.2
},
"qed": {
"source": 0.37,
"target": 0.73,
"change": 0.36
},
"drd2": {
"source": 0.19,
"target": 0.51,
"change": 0.32
},
"bbbp": {
"source": 0.4,
"target": 0.66,
"change": 0.26
},
"mutagenicity... | 2 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Cl)o4)CC3)c(F)c2)C(=O)O1 | bbbp+drd2+qed |
mumoinstruct:train:7aa4227f4188eebe | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)c1cn(CC2CCCO2)c(=NC(=O)c2cc(C(F)(F)F)ccc2OCc2ccccc2)s1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a vali... | <SMILES> CN1CCC(COc2ccc(C(F)(F)F)cc2C(=O)N=c2sc(C(C)(C)C)cn2CC2CCCO2)C1 </SMILES> | {"source_smiles": "CC(C)(C)c1cn(CC2CCCO2)c(=NC(=O)c2cc(C(F)(F)F)ccc2OCc2ccccc2)s1", "properties": {"plogp": {"source": 2.69, "target": 1.19, "change": -1.5}, "qed": {"source": 0.38, "target": 0.53, "change": 0.15}, "drd2": {"source": 0.01, "target": 0.23, "change": 0.22}, "bbbp": {"source": 0.65, "target": 0.86, "chang... | bbbp+drd2+qed | CC(C)(C)c1cn(CC2CCCO2)c(=NC(=O)c2cc(C(F)(F)F)ccc2OCc2ccccc2)s1 | CN1CCC(COc2ccc(C(F)(F)F)cc2C(=O)N=c2sc(C(C)(C)C)cn2CC2CCCO2)C1 | {
"plogp": {
"source": 2.69,
"target": 1.19,
"change": -1.5
},
"qed": {
"source": 0.38,
"target": 0.53,
"change": 0.15
},
"drd2": {
"source": 0.01,
"target": 0.23,
"change": 0.22
},
"bbbp": {
"source": 0.65,
"target": 0.86,
"change": 0.21
},
"mutagenicit... | 5 | train | seen | CN1CCC(COc2ccc(C(F)(F)F)cc2C(=O)N=c2sc(C(C)(C)C)cn2CC2CCCO2)C1 | bbbp+drd2+qed |
mumoinstruct:train:7ead6657adbd18a0 | 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> Oc1ccc2c3c1OC1c4[nH]c5cc(F)ccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "NC(=NCCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5)NCc1ccccc1", "properties": {"plogp": {"source": -18.89, "target": -25.97, "change": -7.08}, "qed": {"source": 0.16, "target": 0.58, "change": 0.42}, "drd2": {"source": 0.18, "target": 0.99, "change": 0.81}, "bbbp": {"source": 0.67, "ta... | bbbp+drd2+qed | NC(=NCCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5)NCc1ccccc1 | Oc1ccc2c3c1OC1c4[nH]c5cc(F)ccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -18.89,
"target": -25.97,
"change": -7.08
},
"qed": {
"source": 0.16,
"target": 0.58,
"change": 0.42
},
"drd2": {
"source": 0.18,
"target": 0.99,
"change": 0.81
},
"bbbp": {
"source": 0.67,
"target": 0.97,
"change": 0.3
},
"mutagen... | 0 | train | seen | Oc1ccc2c3c1OC1c4[nH]c5cc(F)ccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | bbbp+drd2+qed |
mumoinstruct:train:7b275338efd7c71b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1c2ccnc(NCc3ccccn3)c2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid ... | <SMILES> Cn1c2ccncc2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21 </SMILES> | {"source_smiles": "Cn1c2ccnc(NCc3ccccn3)c2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21", "properties": {"plogp": {"source": 1.6, "target": 1.2, "change": -0.4}, "qed": {"source": 0.35, "target": 0.52, "change": 0.17}, "drd2": {"source": 0.13, "target": 0.63, "change": 0.5}, "bbbp": {"source": 0.76, "target": 0.97, "change": 0... | bbbp+drd2+qed | Cn1c2ccnc(NCc3ccccn3)c2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21 | Cn1c2ccncc2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21 | {
"plogp": {
"source": 1.6,
"target": 1.2,
"change": -0.4
},
"qed": {
"source": 0.35,
"target": 0.52,
"change": 0.17
},
"drd2": {
"source": 0.13,
"target": 0.63,
"change": 0.5
},
"bbbp": {
"source": 0.76,
"target": 0.97,
"change": 0.21
},
"mutagenicity":... | 2 | train | seen | Cn1c2ccncc2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21 | bbbp+drd2+qed |
mumoinstruct:train:09136baee66adffb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(N2CCS(=O)(=O)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a... | <SMILES> O=C(CC1COC1)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(N2CCS(=O)(=O)CC2)cc1", "properties": {"plogp": {"source": 0.58, "target": 0.35, "change": -0.23}, "qed": {"source": 0.55, "target": 0.72, "change": 0.17}, "drd2": {"source": 0.25, "target": 0.52, "change": 0.27}, "bbbp": {"source": 0.71, "target": 0.92, ... | bbbp+drd2+qed | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(N2CCS(=O)(=O)CC2)cc1 | O=C(CC1COC1)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | {
"plogp": {
"source": 0.58,
"target": 0.35,
"change": -0.23
},
"qed": {
"source": 0.55,
"target": 0.72,
"change": 0.17
},
"drd2": {
"source": 0.25,
"target": 0.52,
"change": 0.27
},
"bbbp": {
"source": 0.71,
"target": 0.92,
"change": 0.21
},
"mutagenici... | 0 | train | seen | O=C(CC1COC1)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:33bfb68ee9011e89 | 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)NCN2c1cccc(F)c1)c1cnc2ccccc2c1 </SMILES> | {"source_smiles": "O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1ccc2c(c1)C(=O)OC2=O", "properties": {"plogp": {"source": -0.84, "target": 0.26, "change": 1.1}, "qed": {"source": 0.51, "target": 0.63, "change": 0.12}, "drd2": {"source": 0.18, "target": 0.58, "change": 0.4}, "bbbp": {"source": 0.67, "target": 0.92, "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)NCN2c1cccc(F)c1)c1cnc2ccccc2c1 | {
"plogp": {
"source": -0.84,
"target": 0.26,
"change": 1.1
},
"qed": {
"source": 0.51,
"target": 0.63,
"change": 0.12
},
"drd2": {
"source": 0.18,
"target": 0.58,
"change": 0.4
},
"bbbp": {
"source": 0.67,
"target": 0.92,
"change": 0.25
},
"mutagenicity... | 1 | train | seen | O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1cnc2ccccc2c1 | bbbp+drd2+qed |
mumoinstruct:train:24c09c8a16de3bd0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(CNCc2ccc(C#Cc3cc(-c4nn(CCCN5CCOCC5)c5c4CN(S(C)(=O)=O)CC5)ccc3Cl)cc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should on... | <SMILES> CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)cc4)c3)nn2CCCN2CCOCC2)C1 </SMILES> | {"source_smiles": "COc1ccc(CNCc2ccc(C#Cc3cc(-c4nn(CCCN5CCOCC5)c5c4CN(S(C)(=O)=O)CC5)ccc3Cl)cc2)cc1", "properties": {"plogp": {"source": 1.89, "target": 1.64, "change": -0.25}, "qed": {"source": 0.22, "target": 0.41, "change": 0.19}, "drd2": {"source": 0.06, "target": 0.27, "change": 0.21}, "bbbp": {"source": 0.34, "tar... | bbbp+drd2+qed | COc1ccc(CNCc2ccc(C#Cc3cc(-c4nn(CCCN5CCOCC5)c5c4CN(S(C)(=O)=O)CC5)ccc3Cl)cc2)cc1 | CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)cc4)c3)nn2CCCN2CCOCC2)C1 | {
"plogp": {
"source": 1.89,
"target": 1.64,
"change": -0.25
},
"qed": {
"source": 0.22,
"target": 0.41,
"change": 0.19
},
"drd2": {
"source": 0.06,
"target": 0.27,
"change": 0.21
},
"bbbp": {
"source": 0.34,
"target": 0.79,
"change": 0.45
},
"mutagenici... | 4 | train | seen | CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)cc4)c3)nn2CCCN2CCOCC2)C1 | bbbp+drd2+qed |
mumoinstruct:train:2a5ba26c9746b55f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=c1cc(-c2ccccc2)oc2cc(OCCO[N+](=O)[O-])cc(O)c12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES repre... | <SMILES> CCN(CC)CCCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 </SMILES> | {"source_smiles": "O=c1cc(-c2ccccc2)oc2cc(OCCO[N+](=O)[O-])cc(O)c12", "properties": {"plogp": {"source": 1.11, "target": 2.34, "change": 1.23}, "qed": {"source": 0.42, "target": 0.6, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.37, "change": 0.37}, "bbbp": {"source": 0.65, "target": 0.86, "change": 0.21}, "muta... | bbbp+drd2+qed | O=c1cc(-c2ccccc2)oc2cc(OCCO[N+](=O)[O-])cc(O)c12 | CCN(CC)CCCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 | {
"plogp": {
"source": 1.11,
"target": 2.34,
"change": 1.23
},
"qed": {
"source": 0.42,
"target": 0.6,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0.37,
"change": 0.37
},
"bbbp": {
"source": 0.65,
"target": 0.86,
"change": 0.21
},
"mutagenicity": ... | 0 | train | seen | CCN(CC)CCCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 | bbbp+drd2+qed |
mumoinstruct:train:53f92a750af78bbc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(Cl)ccc1C1c2c(nn(-c3ccc(C(N)=O)cc3)c2C(C)C)C(=O)N1c1cccc(Cl)c1F </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain ... | <SMILES> Cc1cc(Cl)ccc1C1c2c(nn(CCN(C)C)c2C(C)C)C(=O)N1c1cccc(Cl)c1F </SMILES> | {"source_smiles": "Cc1cc(Cl)ccc1C1c2c(nn(-c3ccc(C(N)=O)cc3)c2C(C)C)C(=O)N1c1cccc(Cl)c1F", "properties": {"plogp": {"source": 2.75, "target": 2.26, "change": -0.49}, "qed": {"source": 0.31, "target": 0.42, "change": 0.11}, "drd2": {"source": 0.02, "target": 0.29, "change": 0.27}, "bbbp": {"source": 0.69, "target": 0.97,... | bbbp+drd2+qed | Cc1cc(Cl)ccc1C1c2c(nn(-c3ccc(C(N)=O)cc3)c2C(C)C)C(=O)N1c1cccc(Cl)c1F | Cc1cc(Cl)ccc1C1c2c(nn(CCN(C)C)c2C(C)C)C(=O)N1c1cccc(Cl)c1F | {
"plogp": {
"source": 2.75,
"target": 2.26,
"change": -0.49
},
"qed": {
"source": 0.31,
"target": 0.42,
"change": 0.11
},
"drd2": {
"source": 0.02,
"target": 0.29,
"change": 0.27
},
"bbbp": {
"source": 0.69,
"target": 0.97,
"change": 0.28
},
"mutagenici... | 2 | train | seen | Cc1cc(Cl)ccc1C1c2c(nn(CCN(C)C)c2C(C)C)C(=O)N1c1cccc(Cl)c1F | bbbp+drd2+qed |
mumoinstruct:train:8f666c8e2bf323d4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCCNc1nc(C)cc(N2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(Cc5ccc(C(F)(F)F)cc5)c4c3F)CC2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should onl... | <SMILES> CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(Cc4ccc(C(F)(F)F)cc4)c3c2F)CC1 </SMILES> | {"source_smiles": "CCCNc1nc(C)cc(N2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(Cc5ccc(C(F)(F)F)cc5)c4c3F)CC2)n1", "properties": {"plogp": {"source": 2.27, "target": 1.92, "change": -0.35}, "qed": {"source": 0.26, "target": 0.54, "change": 0.28}, "drd2": {"source": 0.02, "target": 0.25, "change": 0.23}, "bbbp": {"source": 0.32, "targ... | bbbp+drd2+qed | CCCNc1nc(C)cc(N2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(Cc5ccc(C(F)(F)F)cc5)c4c3F)CC2)n1 | CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(Cc4ccc(C(F)(F)F)cc4)c3c2F)CC1 | {
"plogp": {
"source": 2.27,
"target": 1.92,
"change": -0.35
},
"qed": {
"source": 0.26,
"target": 0.54,
"change": 0.28
},
"drd2": {
"source": 0.02,
"target": 0.25,
"change": 0.23
},
"bbbp": {
"source": 0.32,
"target": 0.59,
"change": 0.27
},
"mutagenici... | 5 | train | seen | CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(Cc4ccc(C(F)(F)F)cc4)c3c2F)CC1 | bbbp+drd2+qed |
mumoinstruct:train:e6b6eb165ca29afc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNC(=S)NNC(=O)C1CCC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CN1Cc1c(F)cccc1OC </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only co... | <SMILES> COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C </SMILES> | {"source_smiles": "CNC(=S)NNC(=O)C1CCC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CN1Cc1c(F)cccc1OC", "properties": {"plogp": {"source": -0.3, "target": 1.44, "change": 1.74}, "qed": {"source": 0.16, "target": 0.41, "change": 0.25}, "drd2": {"source": 0.05, "target": 0.34, "change": 0.29}, "bbbp": {"source": 0.39, "target": ... | bbbp+drd2+qed | CNC(=S)NNC(=O)C1CCC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CN1Cc1c(F)cccc1OC | COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C | {
"plogp": {
"source": -0.3,
"target": 1.44,
"change": 1.74
},
"qed": {
"source": 0.16,
"target": 0.41,
"change": 0.25
},
"drd2": {
"source": 0.05,
"target": 0.34,
"change": 0.29
},
"bbbp": {
"source": 0.39,
"target": 0.78,
"change": 0.39
},
"mutagenicit... | 2 | train | seen | COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C | bbbp+drd2+qed |
mumoinstruct:train:11ac2da2e1d3b127 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(N2CCN(c3ccccn3)CC2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES represent... | <SMILES> CCc1ncnc(N2CCN(C3CC3)CC2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(N2CCN(c3ccccn3)CC2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": 0.38, "target": -0.01, "change": -0.39}, "qed": {"source": 0.69, "target": 0.85, "change": 0.16}, "drd2": {"source": 0.01, "target": 0.65, "change": 0.64}, "bbbp": {"source": 0.63, "target": 0.91, "change": 0.28}, "muta... | bbbp+drd2+qed | CCc1ncnc(N2CCN(c3ccccn3)CC2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(N2CCN(C3CC3)CC2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": 0.38,
"target": -0.01,
"change": -0.39
},
"qed": {
"source": 0.69,
"target": 0.85,
"change": 0.16
},
"drd2": {
"source": 0.01,
"target": 0.65,
"change": 0.64
},
"bbbp": {
"source": 0.63,
"target": 0.91,
"change": 0.28
},
"mutagenic... | 1 | train | seen | CCc1ncnc(N2CCN(C3CC3)CC2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+qed |
mumoinstruct:train:da3a7c9a60c844b7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(N2CCN(CC(O)COc3ccc([N+](=O)[O-])cc3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES re... | <SMILES> COc1ccc(OCC(O)CN2CCN(c3ccc(OC)cc3)CC2)cc1 </SMILES> | {"source_smiles": "COc1ccc(N2CCN(CC(O)COc3ccc([N+](=O)[O-])cc3)CC2)cc1", "properties": {"plogp": {"source": 0.71, "target": 0.95, "change": 0.24}, "qed": {"source": 0.55, "target": 0.77, "change": 0.22}, "drd2": {"source": 0.02, "target": 0.22, "change": 0.2}, "bbbp": {"source": 0.43, "target": 0.66, "change": 0.23}, "... | bbbp+drd2+qed | COc1ccc(N2CCN(CC(O)COc3ccc([N+](=O)[O-])cc3)CC2)cc1 | COc1ccc(OCC(O)CN2CCN(c3ccc(OC)cc3)CC2)cc1 | {
"plogp": {
"source": 0.71,
"target": 0.95,
"change": 0.24
},
"qed": {
"source": 0.55,
"target": 0.77,
"change": 0.22
},
"drd2": {
"source": 0.02,
"target": 0.22,
"change": 0.2
},
"bbbp": {
"source": 0.43,
"target": 0.66,
"change": 0.23
},
"mutagenicity... | 4 | train | seen | COc1ccc(OCC(O)CN2CCN(c3ccc(OC)cc3)CC2)cc1 | bbbp+drd2+qed |
mumoinstruct:train:a9af8f1c1d36964f | 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> Oc1ccc2c3c1OC1c4[nH]c5c(Br)cccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "NC(=NCCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5)NCc1ccccc1", "properties": {"plogp": {"source": -18.89, "target": -25.66, "change": -6.77}, "qed": {"source": 0.16, "target": 0.5, "change": 0.34}, "drd2": {"source": 0.18, "target": 0.99, "change": 0.81}, "bbbp": {"source": 0.67, "tar... | bbbp+drd2+qed | NC(=NCCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5)NCc1ccccc1 | Oc1ccc2c3c1OC1c4[nH]c5c(Br)cccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -18.89,
"target": -25.66,
"change": -6.77
},
"qed": {
"source": 0.16,
"target": 0.5,
"change": 0.34
},
"drd2": {
"source": 0.18,
"target": 0.99,
"change": 0.81
},
"bbbp": {
"source": 0.67,
"target": 0.96,
"change": 0.29
},
"mutagen... | 2 | train | seen | Oc1ccc2c3c1OC1c4[nH]c5c(Br)cccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | bbbp+drd2+qed |
mumoinstruct:train:3a37f95b6a9d092f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=S(=O)(c1ccccc1Cl)N1CCC(N2CCC(O)(c3ccc(Oc4ccccc4)cc3)CC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid... | <SMILES> O=S(=O)(c1ccccc1Cl)N1CCC(N2CCC(O)(c3ccc(Cl)c(Cl)c3)CC2)CC1 </SMILES> | {"source_smiles": "O=S(=O)(c1ccccc1Cl)N1CCC(N2CCC(O)(c3ccc(Oc4ccccc4)cc3)CC2)CC1", "properties": {"plogp": {"source": 2.88, "target": 2.49, "change": -0.39}, "qed": {"source": 0.47, "target": 0.65, "change": 0.18}, "drd2": {"source": 0.37, "target": 0.79, "change": 0.42}, "bbbp": {"source": 0.52, "target": 0.82, "chang... | bbbp+drd2+qed | O=S(=O)(c1ccccc1Cl)N1CCC(N2CCC(O)(c3ccc(Oc4ccccc4)cc3)CC2)CC1 | O=S(=O)(c1ccccc1Cl)N1CCC(N2CCC(O)(c3ccc(Cl)c(Cl)c3)CC2)CC1 | {
"plogp": {
"source": 2.88,
"target": 2.49,
"change": -0.39
},
"qed": {
"source": 0.47,
"target": 0.65,
"change": 0.18
},
"drd2": {
"source": 0.37,
"target": 0.79,
"change": 0.42
},
"bbbp": {
"source": 0.52,
"target": 0.82,
"change": 0.3
},
"mutagenicit... | 5 | train | seen | O=S(=O)(c1ccccc1Cl)N1CCC(N2CCC(O)(c3ccc(Cl)c(Cl)c3)CC2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:d4b637b9cb9cd92b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2cc(-c3cc4ccccc4o3)ccc2CC1C(=O)O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid... | <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccc(F)cc2CC1C(=O)O </SMILES> | {"source_smiles": "Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2cc(-c3cc4ccccc4o3)ccc2CC1C(=O)O", "properties": {"plogp": {"source": 1.04, "target": -0.35, "change": -1.39}, "qed": {"source": 0.39, "target": 0.75, "change": 0.36}, "drd2": {"source": 0.04, "target": 0.27, "change": 0.23}, "bbbp": {"source": 0.2, "target": 0.6, "change... | bbbp+drd2+qed | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2cc(-c3cc4ccccc4o3)ccc2CC1C(=O)O | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccc(F)cc2CC1C(=O)O | {
"plogp": {
"source": 1.04,
"target": -0.35,
"change": -1.39
},
"qed": {
"source": 0.39,
"target": 0.75,
"change": 0.36
},
"drd2": {
"source": 0.04,
"target": 0.27,
"change": 0.23
},
"bbbp": {
"source": 0.2,
"target": 0.6,
"change": 0.4
},
"mutagenicity... | 4 | train | seen | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccc(F)cc2CC1C(=O)O | bbbp+drd2+qed |
mumoinstruct:train:c6a5d9d09f3b3259 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(C2CN(C)Cc3cc(OCCCN4CCN(C(=O)c5ccncc5)CC4)ccc32)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SM... | <SMILES> COc1ccc(C2CN(C)Cc3cc(OCCCN4CCN(C5CC5)CC4)ccc32)cc1 </SMILES> | {"source_smiles": "COc1ccc(C2CN(C)Cc3cc(OCCCN4CCN(C(=O)c5ccncc5)CC4)ccc32)cc1", "properties": {"plogp": {"source": 1.34, "target": 1.38, "change": 0.04}, "qed": {"source": 0.44, "target": 0.59, "change": 0.15}, "drd2": {"source": 0.2, "target": 0.53, "change": 0.33}, "bbbp": {"source": 0.68, "target": 0.97, "change": 0... | bbbp+drd2+qed | COc1ccc(C2CN(C)Cc3cc(OCCCN4CCN(C(=O)c5ccncc5)CC4)ccc32)cc1 | COc1ccc(C2CN(C)Cc3cc(OCCCN4CCN(C5CC5)CC4)ccc32)cc1 | {
"plogp": {
"source": 1.34,
"target": 1.38,
"change": 0.04
},
"qed": {
"source": 0.44,
"target": 0.59,
"change": 0.15
},
"drd2": {
"source": 0.2,
"target": 0.53,
"change": 0.33
},
"bbbp": {
"source": 0.68,
"target": 0.97,
"change": 0.29
},
"mutagenicity... | 5 | train | seen | COc1ccc(C2CN(C)Cc3cc(OCCCN4CCN(C5CC5)CC4)ccc32)cc1 | bbbp+drd2+qed |
mumoinstruct:train:c9dc33eeb11a56ce | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Fc1ccc2[nH]c(-c3cccc(-c4ccc(CN5CCN(c6ccncc6)CC5)cc4)c3)nc2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid ... | <SMILES> NC1CCCN(Cc2ccc(-c3cccc(-c4nc5cc(F)ccc5[nH]4)c3)cc2)C1 </SMILES> | {"source_smiles": "Fc1ccc2[nH]c(-c3cccc(-c4ccc(CN5CCN(c6ccncc6)CC5)cc4)c3)nc2c1", "properties": {"plogp": {"source": 3.35, "target": 2.35, "change": -1.0}, "qed": {"source": 0.36, "target": 0.51, "change": 0.15}, "drd2": {"source": 0.23, "target": 0.76, "change": 0.53}, "bbbp": {"source": 0.73, "target": 0.95, "change"... | bbbp+drd2+qed | Fc1ccc2[nH]c(-c3cccc(-c4ccc(CN5CCN(c6ccncc6)CC5)cc4)c3)nc2c1 | NC1CCCN(Cc2ccc(-c3cccc(-c4nc5cc(F)ccc5[nH]4)c3)cc2)C1 | {
"plogp": {
"source": 3.35,
"target": 2.35,
"change": -1
},
"qed": {
"source": 0.36,
"target": 0.51,
"change": 0.15
},
"drd2": {
"source": 0.23,
"target": 0.76,
"change": 0.53
},
"bbbp": {
"source": 0.73,
"target": 0.95,
"change": 0.22
},
"mutagenicity"... | 1 | train | seen | NC1CCCN(Cc2ccc(-c3cccc(-c4nc5cc(F)ccc5[nH]4)c3)cc2)C1 | bbbp+drd2+qed |
mumoinstruct:train:3d0b716bcb021711 | 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)NCC(N)=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES r... | <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN(C)C </SMILES> | {"source_smiles": "Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NCC(N)=O", "properties": {"plogp": {"source": -1.51, "target": -0.19, "change": 1.32}, "qed": {"source": 0.53, "target": 0.83, "change": 0.3}, "drd2": {"source": 0.01, "target": 0.36, "change": 0.35}, "bbbp": {"source": 0.37, "target": 0.8, "change": 0.43},... | bbbp+drd2+qed | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NCC(N)=O | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN(C)C | {
"plogp": {
"source": -1.51,
"target": -0.19,
"change": 1.32
},
"qed": {
"source": 0.53,
"target": 0.83,
"change": 0.3
},
"drd2": {
"source": 0.01,
"target": 0.36,
"change": 0.35
},
"bbbp": {
"source": 0.37,
"target": 0.8,
"change": 0.43
},
"mutagenicit... | 5 | train | seen | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN(C)C | bbbp+drd2+qed |
mumoinstruct:train:cbc12ecb1b8fae1c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(c4ccncc4)CC3)c(C)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a val... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(C)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCN(c4ccncc4)CC3)c(C)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": 1.3, "target": 1.19, "change": -0.11}, "qed": {"source": 0.42, "target": 0.56, "change": 0.14}, "drd2": {"source": 0.02, "target": 0.41, "change": 0.39}, "bbbp": {"source": 0.35, "target": 0.81, "chan... | bbbp+drd2+qed | CCc1ncnc(-c2ccc(C(=O)N3CCN(c4ccncc4)CC3)c(C)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(C)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": 1.3,
"target": 1.19,
"change": -0.11
},
"qed": {
"source": 0.42,
"target": 0.56,
"change": 0.14
},
"drd2": {
"source": 0.02,
"target": 0.41,
"change": 0.39
},
"bbbp": {
"source": 0.35,
"target": 0.81,
"change": 0.46
},
"mutagenicit... | 2 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(C)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+qed |
mumoinstruct:train:59a6d14b3db5ab7e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1c(C(=O)NC2CCN(Cc3ccccc3)C2)cc(C#Cc2ccccc2)c2ccccc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILE... | <SMILES> COc1c(C(=O)NC2CCN(Cc3ccccc3)C2)cc(Br)c2ccccc12 </SMILES> | {"source_smiles": "COc1c(C(=O)NC2CCN(Cc3ccccc3)C2)cc(C#Cc2ccccc2)c2ccccc12", "properties": {"plogp": {"source": 2.43, "target": 2.29, "change": -0.14}, "qed": {"source": 0.41, "target": 0.63, "change": 0.22}, "drd2": {"source": 0.23, "target": 0.77, "change": 0.54}, "bbbp": {"source": 0.69, "target": 0.96, "change": 0.... | bbbp+drd2+qed | COc1c(C(=O)NC2CCN(Cc3ccccc3)C2)cc(C#Cc2ccccc2)c2ccccc12 | COc1c(C(=O)NC2CCN(Cc3ccccc3)C2)cc(Br)c2ccccc12 | {
"plogp": {
"source": 2.43,
"target": 2.29,
"change": -0.14
},
"qed": {
"source": 0.41,
"target": 0.63,
"change": 0.22
},
"drd2": {
"source": 0.23,
"target": 0.77,
"change": 0.54
},
"bbbp": {
"source": 0.69,
"target": 0.96,
"change": 0.27
},
"mutagenici... | 1 | train | seen | COc1c(C(=O)NC2CCN(Cc3ccccc3)C2)cc(Br)c2ccccc12 | bbbp+drd2+qed |
mumoinstruct:train:24614a05878c1a85 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CCc2c(c3c(O)cc(C(C)CCc4ccc(F)cc4)cc3oc2=O)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES repres... | <SMILES> CC1CCc2c(c3c(O)cc(C(C)CCCN(C)C)cc3oc2=O)C1 </SMILES> | {"source_smiles": "CC1CCc2c(c3c(O)cc(C(C)CCc4ccc(F)cc4)cc3oc2=O)C1", "properties": {"plogp": {"source": 1.99, "target": 0.78, "change": -1.21}, "qed": {"source": 0.61, "target": 0.83, "change": 0.22}, "drd2": {"source": 0.1, "target": 0.34, "change": 0.24}, "bbbp": {"source": 0.68, "target": 0.95, "change": 0.27}, "mut... | bbbp+drd2+qed | CC1CCc2c(c3c(O)cc(C(C)CCc4ccc(F)cc4)cc3oc2=O)C1 | CC1CCc2c(c3c(O)cc(C(C)CCCN(C)C)cc3oc2=O)C1 | {
"plogp": {
"source": 1.99,
"target": 0.78,
"change": -1.21
},
"qed": {
"source": 0.61,
"target": 0.83,
"change": 0.22
},
"drd2": {
"source": 0.1,
"target": 0.34,
"change": 0.24
},
"bbbp": {
"source": 0.68,
"target": 0.95,
"change": 0.27
},
"mutagenicit... | 2 | train | seen | CC1CCc2c(c3c(O)cc(C(C)CCCN(C)C)cc3oc2=O)C1 | bbbp+drd2+qed |
mumoinstruct:train:39bf82cda5480ac1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(Cc2ccc3c(c2)Cc2c(-c4ccc(-c5ccc(O)cc5)cc4)n[nH]c2-3)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid... | <SMILES> CN1CCN(Cc2ccc3c(c2)Cc2c(-c4ccsc4)n[nH]c2-3)CC1 </SMILES> | {"source_smiles": "CN1CCN(Cc2ccc3c(c2)Cc2c(-c4ccc(-c5ccc(O)cc5)cc4)n[nH]c2-3)CC1", "properties": {"plogp": {"source": 2.52, "target": 1.43, "change": -1.09}, "qed": {"source": 0.43, "target": 0.61, "change": 0.18}, "drd2": {"source": 0.13, "target": 0.4, "change": 0.27}, "bbbp": {"source": 0.76, "target": 0.99, "change... | bbbp+drd2+qed | CN1CCN(Cc2ccc3c(c2)Cc2c(-c4ccc(-c5ccc(O)cc5)cc4)n[nH]c2-3)CC1 | CN1CCN(Cc2ccc3c(c2)Cc2c(-c4ccsc4)n[nH]c2-3)CC1 | {
"plogp": {
"source": 2.52,
"target": 1.43,
"change": -1.09
},
"qed": {
"source": 0.43,
"target": 0.61,
"change": 0.18
},
"drd2": {
"source": 0.13,
"target": 0.4,
"change": 0.27
},
"bbbp": {
"source": 0.76,
"target": 0.99,
"change": 0.23
},
"mutagenicit... | 2 | train | seen | CN1CCN(Cc2ccc3c(c2)Cc2c(-c4ccsc4)n[nH]c2-3)CC1 | bbbp+drd2+qed |
mumoinstruct:train:605abec36a053295 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOc1cc(OCC)cc(C(=O)NCCN2CCC(n3c(O)nc4ccccc43)CC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES r... | <SMILES> Cc1ccccc1C(=O)NCCN1CCC(n2c(O)nc3ccccc32)CC1 </SMILES> | {"source_smiles": "CCOc1cc(OCC)cc(C(=O)NCCN2CCC(n3c(O)nc4ccccc43)CC2)c1", "properties": {"plogp": {"source": 1.65, "target": 1.57, "change": -0.08}, "qed": {"source": 0.52, "target": 0.72, "change": 0.2}, "drd2": {"source": 0.31, "target": 0.8, "change": 0.49}, "bbbp": {"source": 0.69, "target": 0.92, "change": 0.23}, ... | bbbp+drd2+qed | CCOc1cc(OCC)cc(C(=O)NCCN2CCC(n3c(O)nc4ccccc43)CC2)c1 | Cc1ccccc1C(=O)NCCN1CCC(n2c(O)nc3ccccc32)CC1 | {
"plogp": {
"source": 1.65,
"target": 1.57,
"change": -0.08
},
"qed": {
"source": 0.52,
"target": 0.72,
"change": 0.2
},
"drd2": {
"source": 0.31,
"target": 0.8,
"change": 0.49
},
"bbbp": {
"source": 0.69,
"target": 0.92,
"change": 0.23
},
"mutagenicity... | 0 | train | seen | Cc1ccccc1C(=O)NCCN1CCC(n2c(O)nc3ccccc32)CC1 | bbbp+drd2+qed |
mumoinstruct:train:b7bdb710c1222874 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2c(cc1O)C(Cc1ccc(Oc3cc(CC4c5cc(OC)c(OC)cc5CCN4C)ccc3OC)cc1)NCC2 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain... | <SMILES> COc1cc2c(cc1O)C(Cc1ccc(O)c(O)c1)NCC2 </SMILES> | {"source_smiles": "COc1cc2c(cc1O)C(Cc1ccc(Oc3cc(CC4c5cc(OC)c(OC)cc5CCN4C)ccc3OC)cc1)NCC2", "properties": {"plogp": {"source": 2.28, "target": 0.2, "change": -2.08}, "qed": {"source": 0.21, "target": 0.65, "change": 0.44}, "drd2": {"source": 0.04, "target": 0.98, "change": 0.94}, "bbbp": {"source": 0.25, "target": 0.57,... | bbbp+drd2+qed | COc1cc2c(cc1O)C(Cc1ccc(Oc3cc(CC4c5cc(OC)c(OC)cc5CCN4C)ccc3OC)cc1)NCC2 | COc1cc2c(cc1O)C(Cc1ccc(O)c(O)c1)NCC2 | {
"plogp": {
"source": 2.28,
"target": 0.2,
"change": -2.08
},
"qed": {
"source": 0.21,
"target": 0.65,
"change": 0.44
},
"drd2": {
"source": 0.04,
"target": 0.98,
"change": 0.94
},
"bbbp": {
"source": 0.25,
"target": 0.57,
"change": 0.32
},
"mutagenicit... | 5 | train | seen | COc1cc2c(cc1O)C(Cc1ccc(O)c(O)c1)NCC2 | bbbp+drd2+qed |
mumoinstruct:train:dd04cbdd0ab1ba55 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(CNC(=O)C(=O)NCC(c2cccnc2)N2CCN(c3ccccc3F)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILE... | <SMILES> O=C(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)c1ccccc1 </SMILES> | {"source_smiles": "Cc1ccc(CNC(=O)C(=O)NCC(c2cccnc2)N2CCN(c3ccccc3F)CC2)cc1", "properties": {"plogp": {"source": 0.81, "target": 1.6, "change": 0.79}, "qed": {"source": 0.51, "target": 0.68, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.26, "change": 0.26}, "bbbp": {"source": 0.7, "target": 0.93, "change": 0.23},... | bbbp+drd2+qed | Cc1ccc(CNC(=O)C(=O)NCC(c2cccnc2)N2CCN(c3ccccc3F)CC2)cc1 | O=C(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)c1ccccc1 | {
"plogp": {
"source": 0.81,
"target": 1.6,
"change": 0.79
},
"qed": {
"source": 0.51,
"target": 0.68,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0.26,
"change": 0.26
},
"bbbp": {
"source": 0.7,
"target": 0.93,
"change": 0.23
},
"mutagenicity": {... | 4 | train | seen | O=C(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)c1ccccc1 | bbbp+drd2+qed |
mumoinstruct:train:ea3ce5cd96cbef12 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(CC(=O)N2CCN(Cc3ccc([N+](=O)[O-])c(O)c3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES ... | <SMILES> Cc1ccc(CC(=O)N2CCN(Cc3ccccc3)CC2)cc1 </SMILES> | {"source_smiles": "Cc1ccc(CC(=O)N2CCN(Cc3ccc([N+](=O)[O-])c(O)c3)CC2)cc1", "properties": {"plogp": {"source": 1.38, "target": 2.21, "change": 0.83}, "qed": {"source": 0.65, "target": 0.87, "change": 0.22}, "drd2": {"source": 0.02, "target": 0.28, "change": 0.26}, "bbbp": {"source": 0.65, "target": 0.98, "change": 0.33}... | bbbp+drd2+qed | Cc1ccc(CC(=O)N2CCN(Cc3ccc([N+](=O)[O-])c(O)c3)CC2)cc1 | Cc1ccc(CC(=O)N2CCN(Cc3ccccc3)CC2)cc1 | {
"plogp": {
"source": 1.38,
"target": 2.21,
"change": 0.83
},
"qed": {
"source": 0.65,
"target": 0.87,
"change": 0.22
},
"drd2": {
"source": 0.02,
"target": 0.28,
"change": 0.26
},
"bbbp": {
"source": 0.65,
"target": 0.98,
"change": 0.33
},
"mutagenicit... | 0 | train | seen | Cc1ccc(CC(=O)N2CCN(Cc3ccccc3)CC2)cc1 | bbbp+drd2+qed |
mumoinstruct:train:96ce8c7c0461415d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2nccc(C(O)CN3CCC(NCc4nc5c(OCc6ccccc6)cccc5[nH]4)CC3)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a val... | <SMILES> COc1ccc2nccc(C(O)CN3CCC(NCc4nc5c(F)cccc5[nH]4)CC3)c2c1 </SMILES> | {"source_smiles": "COc1ccc2nccc(C(O)CN3CCC(NCc4nc5c(OCc6ccccc6)cccc5[nH]4)CC3)c2c1", "properties": {"plogp": {"source": 1.89, "target": 0.93, "change": -0.96}, "qed": {"source": 0.23, "target": 0.4, "change": 0.17}, "drd2": {"source": 0.4, "target": 0.74, "change": 0.34}, "bbbp": {"source": 0.35, "target": 0.67, "chang... | bbbp+drd2+qed | COc1ccc2nccc(C(O)CN3CCC(NCc4nc5c(OCc6ccccc6)cccc5[nH]4)CC3)c2c1 | COc1ccc2nccc(C(O)CN3CCC(NCc4nc5c(F)cccc5[nH]4)CC3)c2c1 | {
"plogp": {
"source": 1.89,
"target": 0.93,
"change": -0.96
},
"qed": {
"source": 0.23,
"target": 0.4,
"change": 0.17
},
"drd2": {
"source": 0.4,
"target": 0.74,
"change": 0.34
},
"bbbp": {
"source": 0.35,
"target": 0.67,
"change": 0.32
},
"mutagenicity... | 5 | train | seen | COc1ccc2nccc(C(O)CN3CCC(NCc4nc5c(F)cccc5[nH]4)CC3)c2c1 | bbbp+drd2+qed |
mumoinstruct:train:23a9816d5ff45334 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2c(Nc3ccc(-c4nc5ccccc5s4)c(F)c3)ncnc2cc1OCCCN1CCN(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": "COc1cc2c(Nc3ccc(-c4nc5ccccc5s4)c(F)c3)ncnc2cc1OCCCN1CCN(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 | COc1cc2c(Nc3ccc(-c4nc5ccccc5s4)c(F)c3)ncnc2cc1OCCCN1CCN(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... | 0 | train | seen | COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCCN1CCN(C)CC1 | bbbp+drd2+qed |
mumoinstruct:train:fa47568bfb2e1297 | 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(N(C)C)CC2)ccc2[nH]ccc12 </SMILES> | {"source_smiles": "Cc1c(Nc2c(C#N)cncc2C=Cc2ccccc2OCCN2CCN(C)CC2)ccc2[nH]ccc12", "properties": {"plogp": {"source": 2.38, "target": 1.97, "change": -0.41}, "qed": {"source": 0.35, "target": 0.56, "change": 0.21}, "drd2": {"source": 0.18, "target": 0.58, "change": 0.4}, "bbbp": {"source": 0.68, "target": 0.94, "change": ... | bbbp+drd2+qed | Cc1c(Nc2c(C#N)cncc2C=Cc2ccccc2OCCN2CCN(C)CC2)ccc2[nH]ccc12 | Cc1c(Nc2c(C#N)cncc2C=CCCN2CCC(N(C)C)CC2)ccc2[nH]ccc12 | {
"plogp": {
"source": 2.38,
"target": 1.97,
"change": -0.41
},
"qed": {
"source": 0.35,
"target": 0.56,
"change": 0.21
},
"drd2": {
"source": 0.18,
"target": 0.58,
"change": 0.4
},
"bbbp": {
"source": 0.68,
"target": 0.94,
"change": 0.26
},
"mutagenicit... | 5 | train | seen | Cc1c(Nc2c(C#N)cncc2C=CCCN2CCC(N(C)C)CC2)ccc2[nH]ccc12 | bbbp+drd2+qed |
mumoinstruct:train:3f6cf545be16b12b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc2c(C(=O)NCC(O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only cont... | <SMILES> O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2ccc(F)cc12 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc2c(C(=O)NCC(O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1", "properties": {"plogp": {"source": -0.19, "target": 1.01, "change": 1.2}, "qed": {"source": 0.32, "target": 0.45, "change": 0.13}, "drd2": {"source": 0.39, "target": 0.91, "change": 0.52}, "bbbp": {"source": 0.26, "target": 0.... | bbbp+drd2+qed | NS(=O)(=O)c1ccc2c(C(=O)NCC(O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1 | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2ccc(F)cc12 | {
"plogp": {
"source": -0.19,
"target": 1.01,
"change": 1.2
},
"qed": {
"source": 0.32,
"target": 0.45,
"change": 0.13
},
"drd2": {
"source": 0.39,
"target": 0.91,
"change": 0.52
},
"bbbp": {
"source": 0.26,
"target": 0.61,
"change": 0.35
},
"mutagenicit... | 2 | train | seen | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2ccc(F)cc12 | bbbp+drd2+qed |
mumoinstruct:train:ee722052bedf8817 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2c(Nc3ccc(Cc4cccs4)cc3)c(C#N)cnc2cc1OCCCN1CCOCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES... | <SMILES> COc1cc2c(NC3CC3c3ccccc3)c(C#N)cnc2cc1OCCCN1CCOCC1 </SMILES> | {"source_smiles": "COc1cc2c(Nc3ccc(Cc4cccs4)cc3)c(C#N)cnc2cc1OCCCN1CCOCC1", "properties": {"plogp": {"source": 2.91, "target": 1.09, "change": -1.82}, "qed": {"source": 0.28, "target": 0.48, "change": 0.2}, "drd2": {"source": 0.05, "target": 0.28, "change": 0.23}, "bbbp": {"source": 0.65, "target": 0.91, "change": 0.26... | bbbp+drd2+qed | COc1cc2c(Nc3ccc(Cc4cccs4)cc3)c(C#N)cnc2cc1OCCCN1CCOCC1 | COc1cc2c(NC3CC3c3ccccc3)c(C#N)cnc2cc1OCCCN1CCOCC1 | {
"plogp": {
"source": 2.91,
"target": 1.09,
"change": -1.82
},
"qed": {
"source": 0.28,
"target": 0.48,
"change": 0.2
},
"drd2": {
"source": 0.05,
"target": 0.28,
"change": 0.23
},
"bbbp": {
"source": 0.65,
"target": 0.91,
"change": 0.26
},
"mutagenicit... | 5 | train | seen | COc1cc2c(NC3CC3c3ccccc3)c(C#N)cnc2cc1OCCCN1CCOCC1 | bbbp+drd2+qed |
mumoinstruct:train:bda60b6d1e96bbd6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=c1cc(-c2ccccc2)oc2cc(OCCCOc3ccc4c(=O)cc(-c5ccccc5)oc4c3)ccc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a val... | <SMILES> CCCNCCCOc1ccc2c(=O)cc(-c3ccccc3)oc2c1 </SMILES> | {"source_smiles": "O=c1cc(-c2ccccc2)oc2cc(OCCCOc3ccc4c(=O)cc(-c5ccccc5)oc4c3)ccc12", "properties": {"plogp": {"source": 4.17, "target": 2.6, "change": -1.57}, "qed": {"source": 0.2, "target": 0.63, "change": 0.43}, "drd2": {"source": 0.02, "target": 0.73, "change": 0.71}, "bbbp": {"source": 0.17, "target": 0.9, "change... | bbbp+drd2+qed | O=c1cc(-c2ccccc2)oc2cc(OCCCOc3ccc4c(=O)cc(-c5ccccc5)oc4c3)ccc12 | CCCNCCCOc1ccc2c(=O)cc(-c3ccccc3)oc2c1 | {
"plogp": {
"source": 4.17,
"target": 2.6,
"change": -1.57
},
"qed": {
"source": 0.2,
"target": 0.63,
"change": 0.43
},
"drd2": {
"source": 0.02,
"target": 0.73,
"change": 0.71
},
"bbbp": {
"source": 0.17,
"target": 0.9,
"change": 0.73
},
"mutagenicity"... | 1 | train | seen | CCCNCCCOc1ccc2c(=O)cc(-c3ccccc3)oc2c1 | bbbp+drd2+qed |
mumoinstruct:train:1861a9938bd8ce07 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(=O)Nc1ccc(OCC(O)CN2CCN(c3ccc(Cl)cc3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES represe... | <SMILES> OC(COc1ccc(Cl)cc1)CN1CCN(c2cccc(Cl)c2)CC1 </SMILES> | {"source_smiles": "NC(=O)Nc1ccc(OCC(O)CN2CCN(c3ccc(Cl)cc3)CC2)cc1", "properties": {"plogp": {"source": 0.85, "target": 1.8, "change": 0.95}, "qed": {"source": 0.66, "target": 0.83, "change": 0.17}, "drd2": {"source": 0.03, "target": 0.25, "change": 0.22}, "bbbp": {"source": 0.63, "target": 0.92, "change": 0.29}, "mutag... | bbbp+drd2+qed | NC(=O)Nc1ccc(OCC(O)CN2CCN(c3ccc(Cl)cc3)CC2)cc1 | OC(COc1ccc(Cl)cc1)CN1CCN(c2cccc(Cl)c2)CC1 | {
"plogp": {
"source": 0.85,
"target": 1.8,
"change": 0.95
},
"qed": {
"source": 0.66,
"target": 0.83,
"change": 0.17
},
"drd2": {
"source": 0.03,
"target": 0.25,
"change": 0.22
},
"bbbp": {
"source": 0.63,
"target": 0.92,
"change": 0.29
},
"mutagenicity... | 1 | train | seen | OC(COc1ccc(Cl)cc1)CN1CCN(c2cccc(Cl)c2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:9de49a7bc8c0e004 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C(=O)Cc1ccc(OCc2ccccc2)cc1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid... | <SMILES> CN(C(=O)Cc1ccc(Cl)cc1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1 </SMILES> | {"source_smiles": "CN(C(=O)Cc1ccc(OCc2ccccc2)cc1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1", "properties": {"plogp": {"source": 4.2, "target": 3.7, "change": -0.5}, "qed": {"source": 0.21, "target": 0.41, "change": 0.2}, "drd2": {"source": 0.03, "target": 0.56, "change": 0.53}, "bbbp": {"source": 0.61, "target": 0.92, "change": ... | bbbp+drd2+qed | CN(C(=O)Cc1ccc(OCc2ccccc2)cc1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1 | CN(C(=O)Cc1ccc(Cl)cc1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1 | {
"plogp": {
"source": 4.2,
"target": 3.7,
"change": -0.5
},
"qed": {
"source": 0.21,
"target": 0.41,
"change": 0.2
},
"drd2": {
"source": 0.03,
"target": 0.56,
"change": 0.53
},
"bbbp": {
"source": 0.61,
"target": 0.92,
"change": 0.31
},
"mutagenicity":... | 1 | train | seen | CN(C(=O)Cc1ccc(Cl)cc1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:4fa65d5cc5b38b7c | 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> Fc1ccc(Cn2c(NC3CCN(CCc4cccs4)CC3)nc3ccccc32)cc1 </SMILES> | {"source_smiles": "O=C(OCc1ccccc1)Oc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1", "properties": {"plogp": {"source": 4.03, "target": 3.14, "change": -0.89}, "qed": {"source": 0.14, "target": 0.42, "change": 0.28}, "drd2": {"source": 0.11, "target": 0.61, "change": 0.5}, "bbbp": {"source": 0.73, "target": 0.97, "cha... | bbbp+drd2+qed | O=C(OCc1ccccc1)Oc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 | Fc1ccc(Cn2c(NC3CCN(CCc4cccs4)CC3)nc3ccccc32)cc1 | {
"plogp": {
"source": 4.03,
"target": 3.14,
"change": -0.89
},
"qed": {
"source": 0.14,
"target": 0.42,
"change": 0.28
},
"drd2": {
"source": 0.11,
"target": 0.61,
"change": 0.5
},
"bbbp": {
"source": 0.73,
"target": 0.97,
"change": 0.24
},
"mutagenicit... | 5 | train | seen | Fc1ccc(Cn2c(NC3CCN(CCc4cccs4)CC3)nc3ccccc32)cc1 | bbbp+drd2+qed |
mumoinstruct:train:1cbc307be71e7fe8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Fc1cccc(CNc2cccc(-c3cc(NC4CCC(Nc5cc(Cl)ncn5)CC4)ncc3Cl)n2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid ... | <SMILES> CC(C)CN1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1 </SMILES> | {"source_smiles": "Fc1cccc(CNc2cccc(-c3cc(NC4CCC(Nc5cc(Cl)ncn5)CC4)ncc3Cl)n2)c1", "properties": {"plogp": {"source": 3.51, "target": 3.31, "change": -0.2}, "qed": {"source": 0.21, "target": 0.42, "change": 0.21}, "drd2": {"source": 0.03, "target": 0.7, "change": 0.67}, "bbbp": {"source": 0.46, "target": 0.83, "change":... | bbbp+drd2+qed | Fc1cccc(CNc2cccc(-c3cc(NC4CCC(Nc5cc(Cl)ncn5)CC4)ncc3Cl)n2)c1 | CC(C)CN1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1 | {
"plogp": {
"source": 3.51,
"target": 3.31,
"change": -0.2
},
"qed": {
"source": 0.21,
"target": 0.42,
"change": 0.21
},
"drd2": {
"source": 0.03,
"target": 0.7,
"change": 0.67
},
"bbbp": {
"source": 0.46,
"target": 0.83,
"change": 0.37
},
"mutagenicity... | 1 | train | seen | CC(C)CN1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:f3dbc2866ee72f91 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(C2CN(C)Cc3cc(OCCCN4CCN(C(=O)c5cccn5C)CC4)ccc32)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SM... | <SMILES> COc1ccc(C2CN(C)Cc3cc(OCCCN4CCC(F)(F)CC4)ccc32)cc1 </SMILES> | {"source_smiles": "COc1ccc(C2CN(C)Cc3cc(OCCCN4CCN(C(=O)c5cccn5C)CC4)ccc32)cc1", "properties": {"plogp": {"source": 1.17, "target": 1.86, "change": 0.69}, "qed": {"source": 0.44, "target": 0.59, "change": 0.15}, "drd2": {"source": 0.23, "target": 0.74, "change": 0.51}, "bbbp": {"source": 0.73, "target": 0.99, "change": ... | bbbp+drd2+qed | COc1ccc(C2CN(C)Cc3cc(OCCCN4CCN(C(=O)c5cccn5C)CC4)ccc32)cc1 | COc1ccc(C2CN(C)Cc3cc(OCCCN4CCC(F)(F)CC4)ccc32)cc1 | {
"plogp": {
"source": 1.17,
"target": 1.86,
"change": 0.69
},
"qed": {
"source": 0.44,
"target": 0.59,
"change": 0.15
},
"drd2": {
"source": 0.23,
"target": 0.74,
"change": 0.51
},
"bbbp": {
"source": 0.73,
"target": 0.99,
"change": 0.26
},
"mutagenicit... | 5 | train | seen | COc1ccc(C2CN(C)Cc3cc(OCCCN4CCC(F)(F)CC4)ccc32)cc1 | bbbp+drd2+qed |
mumoinstruct:train:1503375b3e70f538 | 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> c1cnc(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": 1.98, "change": -2.15}, "qed": {"source": 0.25, "target": 0.47, "change": 0.22}, "drd2": {"source": 0.03, "target": 0.99, "change": 0.96}, "bbbp": {"source": 0.15, "target": 0.81, "chang... | bbbp+drd2+qed | c1ccc2[nH]c(-c3ccc(OCCCOc4ccc(-c5nc6ccccc6[nH]5)cc4)cc3)nc2c1 | c1cnc(N2CCN(CCCOc3ccc(-c4nc5ccccc5[nH]4)cc3)CC2)nc1 | {
"plogp": {
"source": 4.13,
"target": 1.98,
"change": -2.15
},
"qed": {
"source": 0.25,
"target": 0.47,
"change": 0.22
},
"drd2": {
"source": 0.03,
"target": 0.99,
"change": 0.96
},
"bbbp": {
"source": 0.15,
"target": 0.81,
"change": 0.66
},
"mutagenici... | 1 | train | seen | c1cnc(N2CCN(CCCOc3ccc(-c4nc5ccccc5[nH]4)cc3)CC2)nc1 | bbbp+drd2+qed |
mumoinstruct:train:fef40916bde81b59 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only conta... | <SMILES> CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(CC4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.44, "target": 0.99, "change": 1.43}, "qed": {"source": 0.41, "target": 0.54, "change": 0.13}, "drd2": {"source": 0.13, "target": 0.47, "change": 0.34}, "bbbp": {"source": 0.53, "target": 0.... | bbbp+drd2+qed | CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(CC4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.44,
"target": 0.99,
"change": 1.43
},
"qed": {
"source": 0.41,
"target": 0.54,
"change": 0.13
},
"drd2": {
"source": 0.13,
"target": 0.47,
"change": 0.34
},
"bbbp": {
"source": 0.53,
"target": 0.86,
"change": 0.33
},
"mutagenici... | 1 | train | seen | CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(CC4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+qed |
mumoinstruct:train:208bd8bd90ae20d1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2nc3cc(Cl)ccc3c(NCCNc3c4ccc(Cl)cc4nc4ccc(OC)cc34)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid ... | <SMILES> CCN(CC)CCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12 </SMILES> | {"source_smiles": "COc1ccc2nc3cc(Cl)ccc3c(NCCNc3c4ccc(Cl)cc4nc4ccc(OC)cc34)c2c1", "properties": {"plogp": {"source": 4.6, "target": 3.09, "change": -1.51}, "qed": {"source": 0.16, "target": 0.44, "change": 0.28}, "drd2": {"source": 0.02, "target": 0.33, "change": 0.31}, "bbbp": {"source": 0.28, "target": 0.97, "change"... | bbbp+drd2+qed | COc1ccc2nc3cc(Cl)ccc3c(NCCNc3c4ccc(Cl)cc4nc4ccc(OC)cc34)c2c1 | CCN(CC)CCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12 | {
"plogp": {
"source": 4.6,
"target": 3.09,
"change": -1.51
},
"qed": {
"source": 0.16,
"target": 0.44,
"change": 0.28
},
"drd2": {
"source": 0.02,
"target": 0.33,
"change": 0.31
},
"bbbp": {
"source": 0.28,
"target": 0.97,
"change": 0.69
},
"mutagenicit... | 1 | train | seen | CCN(CC)CCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12 | bbbp+drd2+qed |
mumoinstruct:train:33ff3f40eb4e48a3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)c1ccc(C2CCN(CCC(CN(C)C(=O)c3cc(C#N)cc4ccccc34)c3ccc(Cl)c(Cl)c3)CC2)c([S+](C)[O-])c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your respons... | <SMILES> CN(CC(CCN1CCC(N2CCCNC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)cc2ccccc12 </SMILES> | {"source_smiles": "COC(=O)c1ccc(C2CCN(CCC(CN(C)C(=O)c3cc(C#N)cc4ccccc34)c3ccc(Cl)c(Cl)c3)CC2)c([S+](C)[O-])c1", "properties": {"plogp": {"source": 2.66, "target": 2.39, "change": -0.27}, "qed": {"source": 0.13, "target": 0.34, "change": 0.21}, "drd2": {"source": 0.13, "target": 0.44, "change": 0.31}, "bbbp": {"source":... | bbbp+drd2+qed | COC(=O)c1ccc(C2CCN(CCC(CN(C)C(=O)c3cc(C#N)cc4ccccc34)c3ccc(Cl)c(Cl)c3)CC2)c([S+](C)[O-])c1 | CN(CC(CCN1CCC(N2CCCNC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)cc2ccccc12 | {
"plogp": {
"source": 2.66,
"target": 2.39,
"change": -0.27
},
"qed": {
"source": 0.13,
"target": 0.34,
"change": 0.21
},
"drd2": {
"source": 0.13,
"target": 0.44,
"change": 0.31
},
"bbbp": {
"source": 0.67,
"target": 0.88,
"change": 0.21
},
"mutagenici... | 4 | train | seen | CN(CC(CCN1CCC(N2CCCNC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)cc2ccccc12 | bbbp+drd2+qed |
mumoinstruct:train:651438a2457b096e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCn1ccnc1[N+](=O)[O-] </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMI... | <SMILES> COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 </SMILES> | {"source_smiles": "COc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCn1ccnc1[N+](=O)[O-]", "properties": {"plogp": {"source": 2.25, "target": 2.3, "change": 0.05}, "qed": {"source": 0.21, "target": 0.52, "change": 0.31}, "drd2": {"source": 0.01, "target": 0.36, "change": 0.35}, "bbbp": {"source": 0.6, "target": 0.89, "change": 0.2... | bbbp+drd2+qed | COc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCn1ccnc1[N+](=O)[O-] | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 | {
"plogp": {
"source": 2.25,
"target": 2.3,
"change": 0.05
},
"qed": {
"source": 0.21,
"target": 0.52,
"change": 0.31
},
"drd2": {
"source": 0.01,
"target": 0.36,
"change": 0.35
},
"bbbp": {
"source": 0.6,
"target": 0.89,
"change": 0.29
},
"mutagenicity"... | 0 | train | seen | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 | bbbp+drd2+qed |
mumoinstruct:train:2c4ad03e7f9348e0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cccc(S(=O)(=O)N2CCC3(CC2)CN(C(=O)Nc2cccc(F)c2)C(CO)c2[nH]c4cc(OC)ccc4c23)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should on... | <SMILES> COc1ccc2c3c([nH]c2c1)C(CO)N(C(=O)Nc1cccc(F)c1)CC31CN(CC2CCOCC2)C1 </SMILES> | {"source_smiles": "COc1cccc(S(=O)(=O)N2CCC3(CC2)CN(C(=O)Nc2cccc(F)c2)C(CO)c2[nH]c4cc(OC)ccc4c23)c1", "properties": {"plogp": {"source": 0.82, "target": 0.24, "change": -0.58}, "qed": {"source": 0.29, "target": 0.49, "change": 0.2}, "drd2": {"source": 0.02, "target": 0.23, "change": 0.21}, "bbbp": {"source": 0.35, "targ... | bbbp+drd2+qed | COc1cccc(S(=O)(=O)N2CCC3(CC2)CN(C(=O)Nc2cccc(F)c2)C(CO)c2[nH]c4cc(OC)ccc4c23)c1 | COc1ccc2c3c([nH]c2c1)C(CO)N(C(=O)Nc1cccc(F)c1)CC31CN(CC2CCOCC2)C1 | {
"plogp": {
"source": 0.82,
"target": 0.24,
"change": -0.58
},
"qed": {
"source": 0.29,
"target": 0.49,
"change": 0.2
},
"drd2": {
"source": 0.02,
"target": 0.23,
"change": 0.21
},
"bbbp": {
"source": 0.35,
"target": 0.62,
"change": 0.27
},
"mutagenicit... | 2 | train | seen | COc1ccc2c3c([nH]c2c1)C(CO)N(C(=O)Nc1cccc(F)c1)CC31CN(CC2CCOCC2)C1 | bbbp+drd2+qed |
mumoinstruct:train:b4878a887701b24e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCCN(CCC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)cc(-c2ccc(Cl)cc2)c1O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILE... | <SMILES> CCCN(CCC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1F </SMILES> | {"source_smiles": "CCCN(CCC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)cc(-c2ccc(Cl)cc2)c1O", "properties": {"plogp": {"source": 4.87, "target": 3.82, "change": -1.05}, "qed": {"source": 0.23, "target": 0.49, "change": 0.26}, "drd2": {"source": 0.43, "target": 0.78, "change": 0.35}, "bbbp": {"source": 0.74, "target": 0.97, "change": 0.... | bbbp+drd2+qed | CCCN(CCC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)cc(-c2ccc(Cl)cc2)c1O | CCCN(CCC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1F | {
"plogp": {
"source": 4.87,
"target": 3.82,
"change": -1.05
},
"qed": {
"source": 0.23,
"target": 0.49,
"change": 0.26
},
"drd2": {
"source": 0.43,
"target": 0.78,
"change": 0.35
},
"bbbp": {
"source": 0.74,
"target": 0.97,
"change": 0.23
},
"mutagenici... | 5 | train | seen | CCCN(CCC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1F | bbbp+drd2+qed |
mumoinstruct:train:7f8f72382f2259bb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(CNCCNC(=O)c2cnon2)ccc1OCc1ccc(Cl)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES representa... | <SMILES> COc1cc(CNCCCN(C)C)ccc1OCc1ccc(Cl)nc1 </SMILES> | {"source_smiles": "COc1cc(CNCCNC(=O)c2cnon2)ccc1OCc1ccc(Cl)nc1", "properties": {"plogp": {"source": 0.52, "target": 1.93, "change": 1.41}, "qed": {"source": 0.38, "target": 0.52, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.34, "change": 0.33}, "bbbp": {"source": 0.61, "target": 0.83, "change": 0.22}, "mutagen... | bbbp+drd2+qed | COc1cc(CNCCNC(=O)c2cnon2)ccc1OCc1ccc(Cl)nc1 | COc1cc(CNCCCN(C)C)ccc1OCc1ccc(Cl)nc1 | {
"plogp": {
"source": 0.52,
"target": 1.93,
"change": 1.41
},
"qed": {
"source": 0.38,
"target": 0.52,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0.34,
"change": 0.33
},
"bbbp": {
"source": 0.61,
"target": 0.83,
"change": 0.22
},
"mutagenicit... | 4 | train | seen | COc1cc(CNCCCN(C)C)ccc1OCc1ccc(Cl)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> O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccncc1 </SMILES> | {"source_smiles": "O=Cc1cc2ccc(C(=O)NC3CCC4(O)C5Cc6ccc(O)c7c6C4(CCN5CC4CC4)C3O7)cc2cc1C=O", "properties": {"plogp": {"source": -19.51, "target": -20.1, "change": -0.59}, "qed": {"source": 0.4, "target": 0.66, "change": 0.26}, "drd2": {"source": 0.09, "target": 0.83, "change": 0.74}, "bbbp": {"source": 0.54, "target": 0... | bbbp+drd2+qed | O=Cc1cc2ccc(C(=O)NC3CCC4(O)C5Cc6ccc(O)c7c6C4(CCN5CC4CC4)C3O7)cc2cc1C=O | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccncc1 | {
"plogp": {
"source": -19.51,
"target": -20.1,
"change": -0.59
},
"qed": {
"source": 0.4,
"target": 0.66,
"change": 0.26
},
"drd2": {
"source": 0.09,
"target": 0.83,
"change": 0.74
},
"bbbp": {
"source": 0.54,
"target": 0.79,
"change": 0.25
},
"mutageni... | 4 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccncc1 | bbbp+drd2+qed |
mumoinstruct:train:e6c83bf1369344af | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2nc3cc(Cl)ccc3c(NCCNc3c4ccc(Cl)cc4nc4ccc(OC)cc34)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid ... | <SMILES> CCCN(CC)CCCNc1c2ccc(OC)cc2nc2ccc(Cl)cc12 </SMILES> | {"source_smiles": "COc1ccc2nc3cc(Cl)ccc3c(NCCNc3c4ccc(Cl)cc4nc4ccc(OC)cc34)c2c1", "properties": {"plogp": {"source": 4.6, "target": 3.27, "change": -1.33}, "qed": {"source": 0.16, "target": 0.38, "change": 0.22}, "drd2": {"source": 0.02, "target": 0.5, "change": 0.48}, "bbbp": {"source": 0.28, "target": 0.98, "change":... | bbbp+drd2+qed | COc1ccc2nc3cc(Cl)ccc3c(NCCNc3c4ccc(Cl)cc4nc4ccc(OC)cc34)c2c1 | CCCN(CC)CCCNc1c2ccc(OC)cc2nc2ccc(Cl)cc12 | {
"plogp": {
"source": 4.6,
"target": 3.27,
"change": -1.33
},
"qed": {
"source": 0.16,
"target": 0.38,
"change": 0.22
},
"drd2": {
"source": 0.02,
"target": 0.5,
"change": 0.48
},
"bbbp": {
"source": 0.28,
"target": 0.98,
"change": 0.7
},
"mutagenicity"... | 5 | train | seen | CCCN(CC)CCCNc1c2ccc(OC)cc2nc2ccc(Cl)cc12 | 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)CCc1c[nH]c3ccccc13)CC2 </SMILES> | {"source_smiles": "COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1ccc(OCc3ccccc3)cc1)CC2", "properties": {"plogp": {"source": -0.93, "target": -1.81, "change": -0.88}, "qed": {"source": 0.36, "target": 0.56, "change": 0.2}, "drd2": {"source": 0.09, "target": 0.61, "change": 0.52}, "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[nH]c3ccccc13)CC2 | {
"plogp": {
"source": -0.93,
"target": -1.81,
"change": -0.88
},
"qed": {
"source": 0.36,
"target": 0.56,
"change": 0.2
},
"drd2": {
"source": 0.09,
"target": 0.61,
"change": 0.52
},
"bbbp": {
"source": 0.65,
"target": 0.92,
"change": 0.27
},
"mutagenic... | 2 | train | seen | COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1c[nH]c3ccccc13)CC2 | bbbp+drd2+qed |
mumoinstruct:train:73d4fa6867d3004d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2ccoc2)c2cc(C(=O)O)cc([N+](=O)[O-])c2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only co... | <SMILES> CCNC(=O)c1ccc(C(Br)=C2CC3CCC(C2)N3Cc2ccoc2)cc1 </SMILES> | {"source_smiles": "CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2ccoc2)c2cc(C(=O)O)cc([N+](=O)[O-])c2)cc1", "properties": {"plogp": {"source": 0.63, "target": 0.54, "change": -0.09}, "qed": {"source": 0.31, "target": 0.73, "change": 0.42}, "drd2": {"source": 0.04, "target": 0.28, "change": 0.24}, "bbbp": {"source": 0.38, "target":... | bbbp+drd2+qed | CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2ccoc2)c2cc(C(=O)O)cc([N+](=O)[O-])c2)cc1 | CCNC(=O)c1ccc(C(Br)=C2CC3CCC(C2)N3Cc2ccoc2)cc1 | {
"plogp": {
"source": 0.63,
"target": 0.54,
"change": -0.09
},
"qed": {
"source": 0.31,
"target": 0.73,
"change": 0.42
},
"drd2": {
"source": 0.04,
"target": 0.28,
"change": 0.24
},
"bbbp": {
"source": 0.38,
"target": 0.94,
"change": 0.56
},
"mutagenici... | 5 | train | seen | CCNC(=O)c1ccc(C(Br)=C2CC3CCC(C2)N3Cc2ccoc2)cc1 | bbbp+drd2+qed |
mumoinstruct:train:7ec2cc8cfc076606 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(C(=O)Oc2ccc(CCN3CCC(Nc4nc5ccccc5n4Cc4ccc(F)cc4)CC3)cc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a ... | <SMILES> CSc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 </SMILES> | {"source_smiles": "COc1ccc(C(=O)Oc2ccc(CCN3CCC(Nc4nc5ccccc5n4Cc4ccc(F)cc4)CC3)cc2)cc1", "properties": {"plogp": {"source": 3.77, "target": 3.57, "change": -0.2}, "qed": {"source": 0.15, "target": 0.31, "change": 0.16}, "drd2": {"source": 0.1, "target": 0.76, "change": 0.66}, "bbbp": {"source": 0.57, "target": 0.91, "ch... | bbbp+drd2+qed | COc1ccc(C(=O)Oc2ccc(CCN3CCC(Nc4nc5ccccc5n4Cc4ccc(F)cc4)CC3)cc2)cc1 | CSc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 | {
"plogp": {
"source": 3.77,
"target": 3.57,
"change": -0.2
},
"qed": {
"source": 0.15,
"target": 0.31,
"change": 0.16
},
"drd2": {
"source": 0.1,
"target": 0.76,
"change": 0.66
},
"bbbp": {
"source": 0.57,
"target": 0.91,
"change": 0.34
},
"mutagenicity... | 4 | train | seen | CSc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 | bbbp+drd2+qed |
mumoinstruct:train:271258987b775531 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOc1cc(OCC)cc(C(=O)NCCN2CCC(n3c(O)nc4ccccc43)CC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES r... | <SMILES> CCOc1ccccc1C(=O)NCCN1CCC(n2c(O)nc3ccccc32)CC1 </SMILES> | {"source_smiles": "CCOc1cc(OCC)cc(C(=O)NCCN2CCC(n3c(O)nc4ccccc43)CC2)c1", "properties": {"plogp": {"source": 1.65, "target": 1.57, "change": -0.08}, "qed": {"source": 0.52, "target": 0.63, "change": 0.11}, "drd2": {"source": 0.31, "target": 0.73, "change": 0.42}, "bbbp": {"source": 0.69, "target": 0.9, "change": 0.21},... | bbbp+drd2+qed | CCOc1cc(OCC)cc(C(=O)NCCN2CCC(n3c(O)nc4ccccc43)CC2)c1 | CCOc1ccccc1C(=O)NCCN1CCC(n2c(O)nc3ccccc32)CC1 | {
"plogp": {
"source": 1.65,
"target": 1.57,
"change": -0.08
},
"qed": {
"source": 0.52,
"target": 0.63,
"change": 0.11
},
"drd2": {
"source": 0.31,
"target": 0.73,
"change": 0.42
},
"bbbp": {
"source": 0.69,
"target": 0.9,
"change": 0.21
},
"mutagenicit... | 2 | train | seen | CCOc1ccccc1C(=O)NCCN1CCC(n2c(O)nc3ccccc32)CC1 | bbbp+drd2+qed |
mumoinstruct:train:f39c7677edde65ea | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#Cc1cn(-c2ccc(C(=O)O)cc2)c2ccc(OCCOc3ccccc3)cc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES repr... | <SMILES> CN(C)CCCOc1ccc2c(c1)c(C#N)cn2-c1ccc(C(=O)O)cc1 </SMILES> | {"source_smiles": "N#Cc1cn(-c2ccc(C(=O)O)cc2)c2ccc(OCCOc3ccccc3)cc12", "properties": {"plogp": {"source": 2.72, "target": 1.8, "change": -0.92}, "qed": {"source": 0.46, "target": 0.65, "change": 0.19}, "drd2": {"source": 0.01, "target": 0.23, "change": 0.22}, "bbbp": {"source": 0.19, "target": 0.41, "change": 0.22}, "m... | bbbp+drd2+qed | N#Cc1cn(-c2ccc(C(=O)O)cc2)c2ccc(OCCOc3ccccc3)cc12 | CN(C)CCCOc1ccc2c(c1)c(C#N)cn2-c1ccc(C(=O)O)cc1 | {
"plogp": {
"source": 2.72,
"target": 1.8,
"change": -0.92
},
"qed": {
"source": 0.46,
"target": 0.65,
"change": 0.19
},
"drd2": {
"source": 0.01,
"target": 0.23,
"change": 0.22
},
"bbbp": {
"source": 0.19,
"target": 0.41,
"change": 0.22
},
"mutagenicit... | 4 | train | seen | CN(C)CCCOc1ccc2c(c1)c(C#N)cn2-c1ccc(C(=O)O)cc1 | bbbp+drd2+qed |
mumoinstruct:train:d1768d41360a8b2c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N=C(N)NCCOCCOCCNC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SM... | <SMILES> O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccccc1 </SMILES> | {"source_smiles": "N=C(N)NCCOCCOCCNC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -21.71, "target": -19.51, "change": 2.2}, "qed": {"source": 0.13, "target": 0.67, "change": 0.54}, "drd2": {"source": 0.04, "target": 0.67, "change": 0.63}, "bbbp": {"source": 0.48, "target": 0.82, "change... | bbbp+drd2+qed | N=C(N)NCCOCCOCCNC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccccc1 | {
"plogp": {
"source": -21.71,
"target": -19.51,
"change": 2.2
},
"qed": {
"source": 0.13,
"target": 0.67,
"change": 0.54
},
"drd2": {
"source": 0.04,
"target": 0.67,
"change": 0.63
},
"bbbp": {
"source": 0.48,
"target": 0.82,
"change": 0.34
},
"mutageni... | 0 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccccc1 | bbbp+drd2+qed |
mumoinstruct:train:ba1f09486be174ab | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC1CN2CCC1CC2C(O)c1cc(N2CCC(O)(c3ccccc3)CC2)nc2ccc(OC)cc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid S... | <SMILES> CCC1CN2CCC1CC2C(O)c1cc(-c2cccc(F)c2)nc2ccc(OC)cc12 </SMILES> | {"source_smiles": "CCC1CN2CCC1CC2C(O)c1cc(N2CCC(O)(c3ccccc3)CC2)nc2ccc(OC)cc12", "properties": {"plogp": {"source": -0.12, "target": 0.45, "change": 0.57}, "qed": {"source": 0.5, "target": 0.62, "change": 0.12}, "drd2": {"source": 0.25, "target": 0.67, "change": 0.42}, "bbbp": {"source": 0.71, "target": 0.93, "change":... | bbbp+drd2+qed | CCC1CN2CCC1CC2C(O)c1cc(N2CCC(O)(c3ccccc3)CC2)nc2ccc(OC)cc12 | CCC1CN2CCC1CC2C(O)c1cc(-c2cccc(F)c2)nc2ccc(OC)cc12 | {
"plogp": {
"source": -0.12,
"target": 0.45,
"change": 0.57
},
"qed": {
"source": 0.5,
"target": 0.62,
"change": 0.12
},
"drd2": {
"source": 0.25,
"target": 0.67,
"change": 0.42
},
"bbbp": {
"source": 0.71,
"target": 0.93,
"change": 0.22
},
"mutagenicit... | 1 | train | seen | CCC1CN2CCC1CC2C(O)c1cc(-c2cccc(F)c2)nc2ccc(OC)cc12 | bbbp+drd2+qed |
mumoinstruct:train:c62dcd5b53313b38 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(Nc4ccc(CN)cc4)c3c2)cc(Cl)c1O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid S... | <SMILES> COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(NCC4CCN(C)CC4)c3c2)cc(Cl)c1O </SMILES> | {"source_smiles": "COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(Nc4ccc(CN)cc4)c3c2)cc(Cl)c1O", "properties": {"plogp": {"source": 3.33, "target": 2.84, "change": -0.49}, "qed": {"source": 0.28, "target": 0.43, "change": 0.15}, "drd2": {"source": 0.01, "target": 0.26, "change": 0.25}, "bbbp": {"source": 0.4, "target": 0.93, "change":... | bbbp+drd2+qed | COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(Nc4ccc(CN)cc4)c3c2)cc(Cl)c1O | COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(NCC4CCN(C)CC4)c3c2)cc(Cl)c1O | {
"plogp": {
"source": 3.33,
"target": 2.84,
"change": -0.49
},
"qed": {
"source": 0.28,
"target": 0.43,
"change": 0.15
},
"drd2": {
"source": 0.01,
"target": 0.26,
"change": 0.25
},
"bbbp": {
"source": 0.4,
"target": 0.93,
"change": 0.53
},
"mutagenicit... | 1 | train | seen | COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(NCC4CCN(C)CC4)c3c2)cc(Cl)c1O | bbbp+drd2+qed |
mumoinstruct:train:43f71221dc6cfe3d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(Nc2c(C#N)cnc3cc(OCCCn4nccn4)c(OC)cc23)c(Cl)cc1Cl </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILE... | <SMILES> COc1cc(Nc2c(C#N)cnc3cc(OC4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl </SMILES> | {"source_smiles": "COc1cc(Nc2c(C#N)cnc3cc(OCCCn4nccn4)c(OC)cc23)c(Cl)cc1Cl", "properties": {"plogp": {"source": 2.37, "target": 2.88, "change": 0.51}, "qed": {"source": 0.31, "target": 0.48, "change": 0.17}, "drd2": {"source": 0.01, "target": 0.22, "change": 0.21}, "bbbp": {"source": 0.46, "target": 0.8, "change": 0.34... | bbbp+drd2+qed | COc1cc(Nc2c(C#N)cnc3cc(OCCCn4nccn4)c(OC)cc23)c(Cl)cc1Cl | COc1cc(Nc2c(C#N)cnc3cc(OC4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl | {
"plogp": {
"source": 2.37,
"target": 2.88,
"change": 0.51
},
"qed": {
"source": 0.31,
"target": 0.48,
"change": 0.17
},
"drd2": {
"source": 0.01,
"target": 0.22,
"change": 0.21
},
"bbbp": {
"source": 0.46,
"target": 0.8,
"change": 0.34
},
"mutagenicity... | 0 | train | seen | COc1cc(Nc2c(C#N)cnc3cc(OC4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl | bbbp+drd2+qed |
mumoinstruct:train:d33f1359796358b5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(CC(=O)N2COC(CCN3CCC(C(N)=O)(c4ccccc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should on... | <SMILES> NC(=O)C1(c2ccccc2)CCN(CCC2(c3ccc(Cl)c(Cl)c3)CN(C(=O)c3cccs3)CO2)CC1 </SMILES> | {"source_smiles": "COc1cc(CC(=O)N2COC(CCN3CCC(C(N)=O)(c4ccccc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC", "properties": {"plogp": {"source": 1.45, "target": 1.68, "change": 0.23}, "qed": {"source": 0.3, "target": 0.43, "change": 0.13}, "drd2": {"source": 0.13, "target": 0.61, "change": 0.48}, "bbbp": {"source": 0.58, "targe... | bbbp+drd2+qed | COc1cc(CC(=O)N2COC(CCN3CCC(C(N)=O)(c4ccccc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC | NC(=O)C1(c2ccccc2)CCN(CCC2(c3ccc(Cl)c(Cl)c3)CN(C(=O)c3cccs3)CO2)CC1 | {
"plogp": {
"source": 1.45,
"target": 1.68,
"change": 0.23
},
"qed": {
"source": 0.3,
"target": 0.43,
"change": 0.13
},
"drd2": {
"source": 0.13,
"target": 0.61,
"change": 0.48
},
"bbbp": {
"source": 0.58,
"target": 0.81,
"change": 0.23
},
"mutagenicity... | 4 | train | seen | NC(=O)C1(c2ccccc2)CCN(CCC2(c3ccc(Cl)c(Cl)c3)CN(C(=O)c3cccs3)CO2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:c7b8592d4904d2d8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Nc1ccc(C(=O)N2CCc3c([nH]c4ccc(Cl)cc34)C2c2cccc(O)c2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILE... | <SMILES> CN1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(O)c1 </SMILES> | {"source_smiles": "Nc1ccc(C(=O)N2CCc3c([nH]c4ccc(Cl)cc34)C2c2cccc(O)c2)cc1", "properties": {"plogp": {"source": 2.19, "target": 1.63, "change": -0.56}, "qed": {"source": 0.41, "target": 0.71, "change": 0.3}, "drd2": {"source": 0.03, "target": 0.54, "change": 0.51}, "bbbp": {"source": 0.45, "target": 0.88, "change": 0.4... | bbbp+drd2+qed | Nc1ccc(C(=O)N2CCc3c([nH]c4ccc(Cl)cc34)C2c2cccc(O)c2)cc1 | CN1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(O)c1 | {
"plogp": {
"source": 2.19,
"target": 1.63,
"change": -0.56
},
"qed": {
"source": 0.41,
"target": 0.71,
"change": 0.3
},
"drd2": {
"source": 0.03,
"target": 0.54,
"change": 0.51
},
"bbbp": {
"source": 0.45,
"target": 0.88,
"change": 0.43
},
"mutagenicit... | 5 | train | seen | CN1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(O)c1 | bbbp+drd2+qed |
mumoinstruct:train:d27a42ba57a8158f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(CCCc1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(N2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only con... | <SMILES> CN1CCN(c2nc(NCCc3ccc(O)cc3)nc(N(C)CCCc3ccc(Cl)cc3)n2)CC1 </SMILES> | {"source_smiles": "CN(CCCc1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(N2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)n1", "properties": {"plogp": {"source": 3.05, "target": 1.67, "change": -1.38}, "qed": {"source": 0.19, "target": 0.44, "change": 0.25}, "drd2": {"source": 0.03, "target": 0.38, "change": 0.35}, "bbbp": {"source": 0.31, "target": ... | bbbp+drd2+qed | CN(CCCc1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(N2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)n1 | CN1CCN(c2nc(NCCc3ccc(O)cc3)nc(N(C)CCCc3ccc(Cl)cc3)n2)CC1 | {
"plogp": {
"source": 3.05,
"target": 1.67,
"change": -1.38
},
"qed": {
"source": 0.19,
"target": 0.44,
"change": 0.25
},
"drd2": {
"source": 0.03,
"target": 0.38,
"change": 0.35
},
"bbbp": {
"source": 0.31,
"target": 0.62,
"change": 0.31
},
"mutagenici... | 5 | train | seen | CN1CCN(c2nc(NCCc3ccc(O)cc3)nc(N(C)CCCc3ccc(Cl)cc3)n2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:03f032b3ba4c62f9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(NC(=O)c2ccc(C(C)NCC(C)C)cc2)nn1Cc1cc(Cl)ccc1OCC(C)C </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMI... | <SMILES> CCN1CCc2ccc(C(=O)Nc3cc(C)n(Cc4cc(Cl)ccc4OCC(C)C)n3)cc2CC1 </SMILES> | {"source_smiles": "Cc1cc(NC(=O)c2ccc(C(C)NCC(C)C)cc2)nn1Cc1cc(Cl)ccc1OCC(C)C", "properties": {"plogp": {"source": 3.15, "target": -0.5, "change": -3.65}, "qed": {"source": 0.32, "target": 0.44, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.52, "change": 0.51}, "bbbp": {"source": 0.44, "target": 0.79, "change": ... | bbbp+drd2+qed | Cc1cc(NC(=O)c2ccc(C(C)NCC(C)C)cc2)nn1Cc1cc(Cl)ccc1OCC(C)C | CCN1CCc2ccc(C(=O)Nc3cc(C)n(Cc4cc(Cl)ccc4OCC(C)C)n3)cc2CC1 | {
"plogp": {
"source": 3.15,
"target": -0.5,
"change": -3.65
},
"qed": {
"source": 0.32,
"target": 0.44,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0.52,
"change": 0.51
},
"bbbp": {
"source": 0.44,
"target": 0.79,
"change": 0.35
},
"mutagenici... | 5 | train | seen | CCN1CCc2ccc(C(=O)Nc3cc(C)n(Cc4cc(Cl)ccc4OCC(C)C)n3)cc2CC1 | bbbp+drd2+qed |
mumoinstruct:train:1c3a7930057d0cfa | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CNC(=O)C(C)(C)C </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES... | <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN </SMILES> | {"source_smiles": "Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CNC(=O)C(C)(C)C", "properties": {"plogp": {"source": 0.09, "target": -0.6, "change": -0.69}, "qed": {"source": 0.67, "target": 0.78, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.37, "change": 0.36}, "bbbp": {"source": 0.42, "target": 0.69, "change": 0.2... | bbbp+drd2+qed | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CNC(=O)C(C)(C)C | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN | {
"plogp": {
"source": 0.09,
"target": -0.6,
"change": -0.69
},
"qed": {
"source": 0.67,
"target": 0.78,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0.37,
"change": 0.36
},
"bbbp": {
"source": 0.42,
"target": 0.69,
"change": 0.27
},
"mutagenici... | 1 | train | seen | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN | bbbp+drd2+qed |
mumoinstruct:train:376135fd66f3f560 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1nc2ccccc2n1CCCN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES ... | <SMILES> NCCN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 </SMILES> | {"source_smiles": "Oc1nc2ccccc2n1CCCN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1", "properties": {"plogp": {"source": 2.69, "target": 1.62, "change": -1.07}, "qed": {"source": 0.31, "target": 0.7, "change": 0.39}, "drd2": {"source": 0.24, "target": 0.85, "change": 0.61}, "bbbp": {"source": 0.77, "target": 0.98, "change": 0.21}... | bbbp+drd2+qed | Oc1nc2ccccc2n1CCCN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 | NCCN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 | {
"plogp": {
"source": 2.69,
"target": 1.62,
"change": -1.07
},
"qed": {
"source": 0.31,
"target": 0.7,
"change": 0.39
},
"drd2": {
"source": 0.24,
"target": 0.85,
"change": 0.61
},
"bbbp": {
"source": 0.77,
"target": 0.98,
"change": 0.21
},
"mutagenicit... | 1 | train | seen | NCCN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:a067287bca2ee7ff | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NCCc1c[nH]c2ccc(OCCOc3ccc4[nH]cc(CCN)c4c3)cc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES represe... | <SMILES> COc1ccc2[nH]cc(CCN)c2c1 </SMILES> | {"source_smiles": "NCCc1c[nH]c2ccc(OCCOc3ccc4[nH]cc(CCN)c4c3)cc12", "properties": {"plogp": {"source": 1.4, "target": 0.97, "change": -0.43}, "qed": {"source": 0.34, "target": 0.77, "change": 0.43}, "drd2": {"source": 0.18, "target": 0.78, "change": 0.6}, "bbbp": {"source": 0.47, "target": 0.92, "change": 0.45}, "mutag... | bbbp+drd2+qed | NCCc1c[nH]c2ccc(OCCOc3ccc4[nH]cc(CCN)c4c3)cc12 | COc1ccc2[nH]cc(CCN)c2c1 | {
"plogp": {
"source": 1.4,
"target": 0.97,
"change": -0.43
},
"qed": {
"source": 0.34,
"target": 0.77,
"change": 0.43
},
"drd2": {
"source": 0.18,
"target": 0.78,
"change": 0.6
},
"bbbp": {
"source": 0.47,
"target": 0.92,
"change": 0.45
},
"mutagenicity... | 1 | train | seen | COc1ccc2[nH]cc(CCN)c2c1 | bbbp+drd2+qed |
mumoinstruct:train:090310ebf3aacbfd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC1CCN(c2ncc(Nc3c(C(=O)C4CC4)cnc4ccc(-c5cc(F)c(O)c(Cl)c5)cc34)cn2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain... | <SMILES> CN1CCN(c2c(C(=O)C3CC3)cnc3ccc(-c4cc(F)c(O)c(Cl)c4)cc23)CC1 </SMILES> | {"source_smiles": "NC1CCN(c2ncc(Nc3c(C(=O)C4CC4)cnc4ccc(-c5cc(F)c(O)c(Cl)c5)cc34)cn2)CC1", "properties": {"plogp": {"source": 2.39, "target": 2.31, "change": -0.08}, "qed": {"source": 0.28, "target": 0.59, "change": 0.31}, "drd2": {"source": 0.03, "target": 0.66, "change": 0.63}, "bbbp": {"source": 0.53, "target": 0.88... | bbbp+drd2+qed | NC1CCN(c2ncc(Nc3c(C(=O)C4CC4)cnc4ccc(-c5cc(F)c(O)c(Cl)c5)cc34)cn2)CC1 | CN1CCN(c2c(C(=O)C3CC3)cnc3ccc(-c4cc(F)c(O)c(Cl)c4)cc23)CC1 | {
"plogp": {
"source": 2.39,
"target": 2.31,
"change": -0.08
},
"qed": {
"source": 0.28,
"target": 0.59,
"change": 0.31
},
"drd2": {
"source": 0.03,
"target": 0.66,
"change": 0.63
},
"bbbp": {
"source": 0.53,
"target": 0.88,
"change": 0.35
},
"mutagenici... | 5 | train | seen | CN1CCN(c2c(C(=O)C3CC3)cnc3ccc(-c4cc(F)c(O)c(Cl)c4)cc23)CC1 | bbbp+drd2+qed |
mumoinstruct:train:4c25b84fdc43c918 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2nc3cc(Cl)ccc3c(NCCCN3CCN(CCCNc4ccc5ncn6c7ccccc7c(=O)c4c56)CC3)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only co... | <SMILES> COc1ccc2nc3cc(Cl)ccc3c(NCCCN3CCN(CCCN)CC3)c2c1 </SMILES> | {"source_smiles": "COc1ccc2nc3cc(Cl)ccc3c(NCCCN3CCN(CCCNc4ccc5ncn6c7ccccc7c(=O)c4c56)CC3)c2c1", "properties": {"plogp": {"source": 3.21, "target": 1.98, "change": -1.23}, "qed": {"source": 0.12, "target": 0.39, "change": 0.27}, "drd2": {"source": 0.05, "target": 0.44, "change": 0.39}, "bbbp": {"source": 0.57, "target":... | bbbp+drd2+qed | COc1ccc2nc3cc(Cl)ccc3c(NCCCN3CCN(CCCNc4ccc5ncn6c7ccccc7c(=O)c4c56)CC3)c2c1 | COc1ccc2nc3cc(Cl)ccc3c(NCCCN3CCN(CCCN)CC3)c2c1 | {
"plogp": {
"source": 3.21,
"target": 1.98,
"change": -1.23
},
"qed": {
"source": 0.12,
"target": 0.39,
"change": 0.27
},
"drd2": {
"source": 0.05,
"target": 0.44,
"change": 0.39
},
"bbbp": {
"source": 0.57,
"target": 0.93,
"change": 0.36
},
"mutagenici... | 2 | train | seen | COc1ccc2nc3cc(Cl)ccc3c(NCCCN3CCN(CCCN)CC3)c2c1 | bbbp+drd2+qed |
mumoinstruct:train:46130d88bdba25a2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1c(C(C)NCc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)cnn1C </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES ... | <SMILES> CN1CCN(Cc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)CC1 </SMILES> | {"source_smiles": "Cc1c(C(C)NCc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)cnn1C", "properties": {"plogp": {"source": 2.05, "target": 1.85, "change": -0.2}, "qed": {"source": 0.37, "target": 0.59, "change": 0.22}, "drd2": {"source": 0.01, "target": 0.47, "change": 0.46}, "bbbp": {"source": 0.64, "target": 0.97, "change": 0.33}... | bbbp+drd2+qed | Cc1c(C(C)NCc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)cnn1C | CN1CCN(Cc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)CC1 | {
"plogp": {
"source": 2.05,
"target": 1.85,
"change": -0.2
},
"qed": {
"source": 0.37,
"target": 0.59,
"change": 0.22
},
"drd2": {
"source": 0.01,
"target": 0.47,
"change": 0.46
},
"bbbp": {
"source": 0.64,
"target": 0.97,
"change": 0.33
},
"mutagenicit... | 4 | train | seen | CN1CCN(Cc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:ad2a81fc9c24c7d0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(CNC(=O)CCCNS(=O)(=O)c2ccc(C)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a ... | <SMILES> COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(CNC(=O)c2ccccc2F)CC1 </SMILES> | {"source_smiles": "COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(CNC(=O)CCCNS(=O)(=O)c2ccc(C)cc2)CC1", "properties": {"plogp": {"source": 1.12, "target": 1.68, "change": 0.56}, "qed": {"source": 0.19, "target": 0.46, "change": 0.27}, "drd2": {"source": 0.12, "target": 0.83, "change": 0.71}, "bbbp": {"source": 0.7, "target": 0.93, "ch... | bbbp+drd2+qed | COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(CNC(=O)CCCNS(=O)(=O)c2ccc(C)cc2)CC1 | COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(CNC(=O)c2ccccc2F)CC1 | {
"plogp": {
"source": 1.12,
"target": 1.68,
"change": 0.56
},
"qed": {
"source": 0.19,
"target": 0.46,
"change": 0.27
},
"drd2": {
"source": 0.12,
"target": 0.83,
"change": 0.71
},
"bbbp": {
"source": 0.7,
"target": 0.93,
"change": 0.23
},
"mutagenicity... | 1 | train | seen | COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(CNC(=O)c2ccccc2F)CC1 | bbbp+drd2+qed |
mumoinstruct:train:ed6243f895398ce8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCCOc1cccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCc2ccc(OC)cc2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SM... | <SMILES> CCCOc1cccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCCN2CCOCC2)c1 </SMILES> | {"source_smiles": "CCCOc1cccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCc2ccc(OC)cc2)c1", "properties": {"plogp": {"source": 2.58, "target": 1.36, "change": -1.22}, "qed": {"source": 0.33, "target": 0.49, "change": 0.16}, "drd2": {"source": 0.01, "target": 0.69, "change": 0.68}, "bbbp": {"source": 0.6, "target": 0.88, "change": ... | bbbp+drd2+qed | CCCOc1cccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCc2ccc(OC)cc2)c1 | CCCOc1cccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCCN2CCOCC2)c1 | {
"plogp": {
"source": 2.58,
"target": 1.36,
"change": -1.22
},
"qed": {
"source": 0.33,
"target": 0.49,
"change": 0.16
},
"drd2": {
"source": 0.01,
"target": 0.69,
"change": 0.68
},
"bbbp": {
"source": 0.6,
"target": 0.88,
"change": 0.28
},
"mutagenicit... | 4 | train | seen | CCCOc1cccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCCN2CCOCC2)c1 | bbbp+drd2+qed |
mumoinstruct:train:20e13e880881c9f8 | 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)c4c(C)c(C)c(C)c(C)c4C)CC3)cc21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only con... | <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(S(=O)(=O)c4c(C)c(C)c(C)c(C)c4C)CC3)cc21", "properties": {"plogp": {"source": 1.57, "target": 0.56, "change": -1.01}, "qed": {"source": 0.54, "target": 0.76, "change": 0.22}, "drd2": {"source": 0.01, "target": 0.5, "change": 0.49}, "bbbp": {"source": 0.37, "target": 0... | bbbp+drd2+qed | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(S(=O)(=O)c4c(C)c(C)c(C)c(C)c4C)CC3)cc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CCCN(C)C)CC3)cc21 | {
"plogp": {
"source": 1.57,
"target": 0.56,
"change": -1.01
},
"qed": {
"source": 0.54,
"target": 0.76,
"change": 0.22
},
"drd2": {
"source": 0.01,
"target": 0.5,
"change": 0.49
},
"bbbp": {
"source": 0.37,
"target": 0.6,
"change": 0.23
},
"mutagenicity... | 1 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CCCN(C)C)CC3)cc21 | bbbp+drd2+qed |
mumoinstruct:train:21c0ebe443565a2c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCn1ccnc1[N+](=O)[O-] </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMI... | <SMILES> CCN(CC)CCCOc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC </SMILES> | {"source_smiles": "COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCn1ccnc1[N+](=O)[O-]", "properties": {"plogp": {"source": 2.25, "target": 3.0, "change": 0.75}, "qed": {"source": 0.21, "target": 0.44, "change": 0.23}, "drd2": {"source": 0.01, "target": 0.42, "change": 0.41}, "bbbp": {"source": 0.61, "target": 0.93, "change": 0.... | bbbp+drd2+qed | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCn1ccnc1[N+](=O)[O-] | CCN(CC)CCCOc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC | {
"plogp": {
"source": 2.25,
"target": 3,
"change": 0.75
},
"qed": {
"source": 0.21,
"target": 0.44,
"change": 0.23
},
"drd2": {
"source": 0.01,
"target": 0.42,
"change": 0.41
},
"bbbp": {
"source": 0.61,
"target": 0.93,
"change": 0.32
},
"mutagenicity":... | 0 | train | seen | CCN(CC)CCCOc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC | bbbp+drd2+qed |
mumoinstruct:train:62c438b21909200c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1c2oc(-c3ccc(Cl)cc3)cc2Cc2cc(N3CCNCC3)ccc2N1Cc1ccccc1-c1cncnc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a v... | <SMILES> C=CCN1C(=O)c2oc(-c3ccc(Cl)cc3)cc2Cc2cc(N3CCNCC3)ccc21 </SMILES> | {"source_smiles": "O=C1c2oc(-c3ccc(Cl)cc3)cc2Cc2cc(N3CCNCC3)ccc2N1Cc1ccccc1-c1cncnc1", "properties": {"plogp": {"source": -0.62, "target": -1.45, "change": -0.83}, "qed": {"source": 0.27, "target": 0.6, "change": 0.33}, "drd2": {"source": 0.02, "target": 0.28, "change": 0.26}, "bbbp": {"source": 0.6, "target": 0.91, "c... | bbbp+drd2+qed | O=C1c2oc(-c3ccc(Cl)cc3)cc2Cc2cc(N3CCNCC3)ccc2N1Cc1ccccc1-c1cncnc1 | C=CCN1C(=O)c2oc(-c3ccc(Cl)cc3)cc2Cc2cc(N3CCNCC3)ccc21 | {
"plogp": {
"source": -0.62,
"target": -1.45,
"change": -0.83
},
"qed": {
"source": 0.27,
"target": 0.6,
"change": 0.33
},
"drd2": {
"source": 0.02,
"target": 0.28,
"change": 0.26
},
"bbbp": {
"source": 0.6,
"target": 0.91,
"change": 0.31
},
"mutagenici... | 2 | train | seen | C=CCN1C(=O)c2oc(-c3ccc(Cl)cc3)cc2Cc2cc(N3CCNCC3)ccc21 | bbbp+drd2+qed |
mumoinstruct:train:b3bcc632e111e93c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(CC(=O)N1CCCN(C(=O)c2ccc(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 SM... | <SMILES> NC(CC(=O)N1CCCN(Cc2ccccc2)CC1)Cc1cc(F)c(F)cc1F </SMILES> | {"source_smiles": "NC(CC(=O)N1CCCN(C(=O)c2ccc(C(=O)O)cc2)CC1)Cc1cc(F)c(F)cc1F", "properties": {"plogp": {"source": -3.02, "target": -2.4, "change": 0.62}, "qed": {"source": 0.64, "target": 0.75, "change": 0.11}, "drd2": {"source": 0.02, "target": 0.66, "change": 0.64}, "bbbp": {"source": 0.58, "target": 0.98, "change":... | bbbp+drd2+qed | NC(CC(=O)N1CCCN(C(=O)c2ccc(C(=O)O)cc2)CC1)Cc1cc(F)c(F)cc1F | NC(CC(=O)N1CCCN(Cc2ccccc2)CC1)Cc1cc(F)c(F)cc1F | {
"plogp": {
"source": -3.02,
"target": -2.4,
"change": 0.62
},
"qed": {
"source": 0.64,
"target": 0.75,
"change": 0.11
},
"drd2": {
"source": 0.02,
"target": 0.66,
"change": 0.64
},
"bbbp": {
"source": 0.58,
"target": 0.98,
"change": 0.4
},
"mutagenicit... | 0 | train | seen | NC(CC(=O)N1CCCN(Cc2ccccc2)CC1)Cc1cc(F)c(F)cc1F | bbbp+drd2+qed |
mumoinstruct:train:439ba552dc98cd0d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)c1cc(CC2(O)CCC3C4CCc5cc(O)ccc5C4CCC32C)cc(C(C)(C)C)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid... | <SMILES> CC12CCC3c4ccc(O)cc4CCC3C1CCC2(O)Cc1cccnc1 </SMILES> | {"source_smiles": "CC(C)(C)c1cc(CC2(O)CCC3C4CCc5cc(O)ccc5C4CCC32C)cc(C(C)(C)C)c1", "properties": {"plogp": {"source": 2.72, "target": 0.72, "change": -2.0}, "qed": {"source": 0.47, "target": 0.82, "change": 0.35}, "drd2": {"source": 0.04, "target": 0.33, "change": 0.29}, "bbbp": {"source": 0.52, "target": 0.75, "change... | bbbp+drd2+qed | CC(C)(C)c1cc(CC2(O)CCC3C4CCc5cc(O)ccc5C4CCC32C)cc(C(C)(C)C)c1 | CC12CCC3c4ccc(O)cc4CCC3C1CCC2(O)Cc1cccnc1 | {
"plogp": {
"source": 2.72,
"target": 0.72,
"change": -2
},
"qed": {
"source": 0.47,
"target": 0.82,
"change": 0.35
},
"drd2": {
"source": 0.04,
"target": 0.33,
"change": 0.29
},
"bbbp": {
"source": 0.52,
"target": 0.75,
"change": 0.23
},
"mutagenicity"... | 2 | train | seen | CC12CCC3c4ccc(O)cc4CCC3C1CCC2(O)Cc1cccnc1 | bbbp+drd2+qed |
mumoinstruct:train:09963eee373df8f2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2[nH]c(C)c(CCN3CCN(NC(=O)c4ccccc4OC)CC3)c2cc1OC </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES ... | <SMILES> COc1ccccc1C(=O)NN1CCN(CCc2c[nH]c3ccccc23)CC1 </SMILES> | {"source_smiles": "COc1cc2[nH]c(C)c(CCN3CCN(NC(=O)c4ccccc4OC)CC3)c2cc1OC", "properties": {"plogp": {"source": 1.26, "target": 1.36, "change": 0.1}, "qed": {"source": 0.55, "target": 0.69, "change": 0.14}, "drd2": {"source": 0.13, "target": 0.64, "change": 0.51}, "bbbp": {"source": 0.63, "target": 0.89, "change": 0.26},... | bbbp+drd2+qed | COc1cc2[nH]c(C)c(CCN3CCN(NC(=O)c4ccccc4OC)CC3)c2cc1OC | COc1ccccc1C(=O)NN1CCN(CCc2c[nH]c3ccccc23)CC1 | {
"plogp": {
"source": 1.26,
"target": 1.36,
"change": 0.1
},
"qed": {
"source": 0.55,
"target": 0.69,
"change": 0.14
},
"drd2": {
"source": 0.13,
"target": 0.64,
"change": 0.51
},
"bbbp": {
"source": 0.63,
"target": 0.89,
"change": 0.26
},
"mutagenicity... | 2 | train | seen | COc1ccccc1C(=O)NN1CCN(CCc2c[nH]c3ccccc23)CC1 | bbbp+drd2+qed |
mumoinstruct:train:375439062a99b7e4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1c(Nc2c(C#N)cncc2C=Cc2ccc(S(=O)(=O)N3CCN(C)CC3)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=CCCN2CCNCC2)ccc2[nH]ccc12 </SMILES> | {"source_smiles": "Cc1c(Nc2c(C#N)cncc2C=Cc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)ccc2[nH]ccc12", "properties": {"plogp": {"source": 1.92, "target": 1.21, "change": -0.71}, "qed": {"source": 0.39, "target": 0.6, "change": 0.21}, "drd2": {"source": 0.02, "target": 0.29, "change": 0.27}, "bbbp": {"source": 0.4, "target": 0.79, "ch... | bbbp+drd2+qed | Cc1c(Nc2c(C#N)cncc2C=Cc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)ccc2[nH]ccc12 | Cc1c(Nc2c(C#N)cncc2C=CCCN2CCNCC2)ccc2[nH]ccc12 | {
"plogp": {
"source": 1.92,
"target": 1.21,
"change": -0.71
},
"qed": {
"source": 0.39,
"target": 0.6,
"change": 0.21
},
"drd2": {
"source": 0.02,
"target": 0.29,
"change": 0.27
},
"bbbp": {
"source": 0.4,
"target": 0.79,
"change": 0.39
},
"mutagenicity... | 2 | train | seen | Cc1c(Nc2c(C#N)cncc2C=CCCN2CCNCC2)ccc2[nH]ccc12 | bbbp+drd2+qed |
mumoinstruct:train:b3eb503235222b0f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)S(=O)(=O)c1ccc2c(C(=O)NCC(O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only ... | <SMILES> O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2c(F)cccc12 </SMILES> | {"source_smiles": "CN(C)S(=O)(=O)c1ccc2c(C(=O)NCC(O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1", "properties": {"plogp": {"source": 0.17, "target": 0.95, "change": 0.78}, "qed": {"source": 0.35, "target": 0.45, "change": 0.1}, "drd2": {"source": 0.26, "target": 0.88, "change": 0.62}, "bbbp": {"source": 0.21, "target":... | bbbp+drd2+qed | CN(C)S(=O)(=O)c1ccc2c(C(=O)NCC(O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1 | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2c(F)cccc12 | {
"plogp": {
"source": 0.17,
"target": 0.95,
"change": 0.78
},
"qed": {
"source": 0.35,
"target": 0.45,
"change": 0.1
},
"drd2": {
"source": 0.26,
"target": 0.88,
"change": 0.62
},
"bbbp": {
"source": 0.21,
"target": 0.64,
"change": 0.43
},
"mutagenicity... | 1 | train | seen | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2c(F)cccc12 | bbbp+drd2+qed |
mumoinstruct:train:1d954937e7239de7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1c(Nc2c(C#N)cncc2C=Cc2cccc(OCCN3CCN(C)CC3)c2)ccc2[nH]ccc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid ... | <SMILES> Cc1c(Nc2c(C#N)cncc2C=CCCN2CCC(N)C2)ccc2[nH]ccc12 </SMILES> | {"source_smiles": "Cc1c(Nc2c(C#N)cncc2C=Cc2cccc(OCCN3CCN(C)CC3)c2)ccc2[nH]ccc12", "properties": {"plogp": {"source": 2.39, "target": 0.74, "change": -1.65}, "qed": {"source": 0.35, "target": 0.6, "change": 0.25}, "drd2": {"source": 0.16, "target": 0.37, "change": 0.21}, "bbbp": {"source": 0.61, "target": 0.84, "change"... | bbbp+drd2+qed | Cc1c(Nc2c(C#N)cncc2C=Cc2cccc(OCCN3CCN(C)CC3)c2)ccc2[nH]ccc12 | Cc1c(Nc2c(C#N)cncc2C=CCCN2CCC(N)C2)ccc2[nH]ccc12 | {
"plogp": {
"source": 2.39,
"target": 0.74,
"change": -1.65
},
"qed": {
"source": 0.35,
"target": 0.6,
"change": 0.25
},
"drd2": {
"source": 0.16,
"target": 0.37,
"change": 0.21
},
"bbbp": {
"source": 0.61,
"target": 0.84,
"change": 0.23
},
"mutagenicit... | 0 | train | seen | Cc1c(Nc2c(C#N)cncc2C=CCCN2CCC(N)C2)ccc2[nH]ccc12 | bbbp+drd2+qed |
mumoinstruct:train:e70829d38220efae | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#CCCN1CCC(n2c(CCn3cccn3)nc3cnc4[nH]ccc4c32)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES repres... | <SMILES> N#CCCN1CCC(n2c(C3CC3)nc3cnc4[nH]ccc4c32)CC1 </SMILES> | {"source_smiles": "N#CCCN1CCC(n2c(CCn3cccn3)nc3cnc4[nH]ccc4c32)CC1", "properties": {"plogp": {"source": 0.58, "target": 1.02, "change": 0.44}, "qed": {"source": 0.55, "target": 0.79, "change": 0.24}, "drd2": {"source": 0.28, "target": 0.67, "change": 0.39}, "bbbp": {"source": 0.63, "target": 0.93, "change": 0.3}, "muta... | bbbp+drd2+qed | N#CCCN1CCC(n2c(CCn3cccn3)nc3cnc4[nH]ccc4c32)CC1 | N#CCCN1CCC(n2c(C3CC3)nc3cnc4[nH]ccc4c32)CC1 | {
"plogp": {
"source": 0.58,
"target": 1.02,
"change": 0.44
},
"qed": {
"source": 0.55,
"target": 0.79,
"change": 0.24
},
"drd2": {
"source": 0.28,
"target": 0.67,
"change": 0.39
},
"bbbp": {
"source": 0.63,
"target": 0.93,
"change": 0.3
},
"mutagenicity... | 2 | train | seen | N#CCCN1CCC(n2c(C3CC3)nc3cnc4[nH]ccc4c32)CC1 | bbbp+drd2+qed |
mumoinstruct:train:03b93cb5a9900c24 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2nccc(C(O)CN3CCC(NC(=O)C(=Cc4ccccc4)c4ccc(-c5ccccc5)cc4)CC3)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only conta... | <SMILES> COc1ccc2nccc(C(O)CN3CCC(NC(=O)C=Cc4ccc(F)c5ccccc45)CC3)c2c1 </SMILES> | {"source_smiles": "COc1ccc2nccc(C(O)CN3CCC(NC(=O)C(=Cc4ccccc4)c4ccc(-c5ccccc5)cc4)CC3)c2c1", "properties": {"plogp": {"source": 3.18, "target": 1.87, "change": -1.31}, "qed": {"source": 0.15, "target": 0.36, "change": 0.21}, "drd2": {"source": 0.06, "target": 0.53, "change": 0.47}, "bbbp": {"source": 0.28, "target": 0.... | bbbp+drd2+qed | COc1ccc2nccc(C(O)CN3CCC(NC(=O)C(=Cc4ccccc4)c4ccc(-c5ccccc5)cc4)CC3)c2c1 | COc1ccc2nccc(C(O)CN3CCC(NC(=O)C=Cc4ccc(F)c5ccccc45)CC3)c2c1 | {
"plogp": {
"source": 3.18,
"target": 1.87,
"change": -1.31
},
"qed": {
"source": 0.15,
"target": 0.36,
"change": 0.21
},
"drd2": {
"source": 0.06,
"target": 0.53,
"change": 0.47
},
"bbbp": {
"source": 0.28,
"target": 0.62,
"change": 0.34
},
"mutagenici... | 1 | train | seen | COc1ccc2nccc(C(O)CN3CCC(NC(=O)C=Cc4ccc(F)c5ccccc45)CC3)c2c1 | bbbp+drd2+qed |
mumoinstruct:train:c71b8ef82d0fff30 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(c4ccncc4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a val... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CCN(C)C)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCN(c4ccncc4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": 1.17, "target": 0.45, "change": -0.72}, "qed": {"source": 0.42, "target": 0.52, "change": 0.1}, "drd2": {"source": 0.02, "target": 0.45, "change": 0.43}, "bbbp": {"source": 0.4, "target": 0.66, "chang... | bbbp+drd2+qed | CCc1ncnc(-c2ccc(C(=O)N3CCN(c4ccncc4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(CCN(C)C)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": 1.17,
"target": 0.45,
"change": -0.72
},
"qed": {
"source": 0.42,
"target": 0.52,
"change": 0.1
},
"drd2": {
"source": 0.02,
"target": 0.45,
"change": 0.43
},
"bbbp": {
"source": 0.4,
"target": 0.66,
"change": 0.26
},
"mutagenicity... | 4 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(CCN(C)C)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+qed |
mumoinstruct:train:7c57fc398e52bd68 | 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(N(C)C)cc3)c2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should onl... | <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(N(C)C)cc3)c2)n1", "properties": {"plogp": {"source": 2.82, "target": 2.5, "change": -0.32}, "qed": {"source": 0.16, "target": 0.36, "change": 0.2}, "drd2": {"source": 0.05, "target": 0.42, "change": 0.37}, "bbbp": {"source": 0.25, "target... | bbbp+drd2+qed | COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)C(C#N)=Cc3ccc(N(C)C)cc3)c2)n1 | COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)C=CC3CC3)c2)n1 | {
"plogp": {
"source": 2.82,
"target": 2.5,
"change": -0.32
},
"qed": {
"source": 0.16,
"target": 0.36,
"change": 0.2
},
"drd2": {
"source": 0.05,
"target": 0.42,
"change": 0.37
},
"bbbp": {
"source": 0.25,
"target": 0.62,
"change": 0.37
},
"mutagenicity... | 1 | train | seen | COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)C=CC3CC3)c2)n1 | bbbp+drd2+qed |
mumoinstruct:train:708e4e7161d8dedb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(C(CO)Cn1cncn1)N1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a val... | <SMILES> CN1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 </SMILES> | {"source_smiles": "O=C(C(CO)Cn1cncn1)N1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1", "properties": {"plogp": {"source": -1.55, "target": 0.04, "change": 1.59}, "qed": {"source": 0.44, "target": 0.78, "change": 0.34}, "drd2": {"source": 0.02, "target": 0.55, "change": 0.53}, "bbbp": {"source": 0.44, "target": 0.97, "cha... | bbbp+drd2+qed | O=C(C(CO)Cn1cncn1)N1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 | CN1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 | {
"plogp": {
"source": -1.55,
"target": 0.04,
"change": 1.59
},
"qed": {
"source": 0.44,
"target": 0.78,
"change": 0.34
},
"drd2": {
"source": 0.02,
"target": 0.55,
"change": 0.53
},
"bbbp": {
"source": 0.44,
"target": 0.97,
"change": 0.53
},
"mutagenici... | 4 | train | seen | CN1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 | bbbp+drd2+qed |
mumoinstruct:train:2082c7ca3855dd37 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2c(cc1O)C(Cc1ccc(Oc3cc(CC4c5cc(O)c(OC)cc5CCN4C)ccc3OC)cc1)N(C)CC2 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only conta... | <SMILES> COc1ccc(CC2c3cc(O)c(OC)cc3CCN2C)cc1 </SMILES> | {"source_smiles": "COc1cc2c(cc1O)C(Cc1ccc(Oc3cc(CC4c5cc(O)c(OC)cc5CCN4C)ccc3OC)cc1)N(C)CC2", "properties": {"plogp": {"source": 2.24, "target": 1.22, "change": -1.02}, "qed": {"source": 0.22, "target": 0.94, "change": 0.72}, "drd2": {"source": 0.05, "target": 0.8, "change": 0.75}, "bbbp": {"source": 0.35, "target": 0.9... | bbbp+drd2+qed | COc1cc2c(cc1O)C(Cc1ccc(Oc3cc(CC4c5cc(O)c(OC)cc5CCN4C)ccc3OC)cc1)N(C)CC2 | COc1ccc(CC2c3cc(O)c(OC)cc3CCN2C)cc1 | {
"plogp": {
"source": 2.24,
"target": 1.22,
"change": -1.02
},
"qed": {
"source": 0.22,
"target": 0.94,
"change": 0.72
},
"drd2": {
"source": 0.05,
"target": 0.8,
"change": 0.75
},
"bbbp": {
"source": 0.35,
"target": 0.92,
"change": 0.57
},
"mutagenicit... | 1 | train | seen | COc1ccc(CC2c3cc(O)c(OC)cc3CCN2C)cc1 | bbbp+drd2+qed |
mumoinstruct:train:96b94fd279fda9b3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#Cc1cc(-c2ccc(Cl)cc2)c(-c2ccccc2Cl)nc1N1CCN(S(=O)(=O)c2cc(F)cc(F)c2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only cont... | <SMILES> CC(C)(C)N1CCN(c2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc2C#N)CC1 </SMILES> | {"source_smiles": "N#Cc1cc(-c2ccc(Cl)cc2)c(-c2ccccc2Cl)nc1N1CCN(S(=O)(=O)c2cc(F)cc(F)c2)CC1", "properties": {"plogp": {"source": 3.43, "target": 3.68, "change": 0.25}, "qed": {"source": 0.27, "target": 0.44, "change": 0.17}, "drd2": {"source": 0.02, "target": 0.26, "change": 0.24}, "bbbp": {"source": 0.43, "target": 0.... | bbbp+drd2+qed | N#Cc1cc(-c2ccc(Cl)cc2)c(-c2ccccc2Cl)nc1N1CCN(S(=O)(=O)c2cc(F)cc(F)c2)CC1 | CC(C)(C)N1CCN(c2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc2C#N)CC1 | {
"plogp": {
"source": 3.43,
"target": 3.68,
"change": 0.25
},
"qed": {
"source": 0.27,
"target": 0.44,
"change": 0.17
},
"drd2": {
"source": 0.02,
"target": 0.26,
"change": 0.24
},
"bbbp": {
"source": 0.43,
"target": 0.86,
"change": 0.43
},
"mutagenicit... | 0 | train | seen | CC(C)(C)N1CCN(c2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc2C#N)CC1 | bbbp+drd2+qed |
mumoinstruct:train:e324b263945ed6ce | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)Cc1ccc(Nc2c(C(=O)C3CC3)cnc3ccc(-c4cc(F)c(O)c(Cl)c4)cc23)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a va... | <SMILES> CN1CCC(CNc2c(C(=O)C3CC3)cnc3ccc(-c4cc(F)c(O)c(Cl)c4)cc23)CC1 </SMILES> | {"source_smiles": "CN(C)Cc1ccc(Nc2c(C(=O)C3CC3)cnc3ccc(-c4cc(F)c(O)c(Cl)c4)cc23)nc1", "properties": {"plogp": {"source": 3.14, "target": 2.88, "change": -0.26}, "qed": {"source": 0.3, "target": 0.45, "change": 0.15}, "drd2": {"source": 0.04, "target": 0.27, "change": 0.23}, "bbbp": {"source": 0.58, "target": 0.93, "cha... | bbbp+drd2+qed | CN(C)Cc1ccc(Nc2c(C(=O)C3CC3)cnc3ccc(-c4cc(F)c(O)c(Cl)c4)cc23)nc1 | CN1CCC(CNc2c(C(=O)C3CC3)cnc3ccc(-c4cc(F)c(O)c(Cl)c4)cc23)CC1 | {
"plogp": {
"source": 3.14,
"target": 2.88,
"change": -0.26
},
"qed": {
"source": 0.3,
"target": 0.45,
"change": 0.15
},
"drd2": {
"source": 0.04,
"target": 0.27,
"change": 0.23
},
"bbbp": {
"source": 0.58,
"target": 0.93,
"change": 0.35
},
"mutagenicit... | 2 | train | seen | CN1CCC(CNc2c(C(=O)C3CC3)cnc3ccc(-c4cc(F)c(O)c(Cl)c4)cc23)CC1 | bbbp+drd2+qed |
mumoinstruct:train:c1153bd5951a2d6c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4oc(CO)cc(=O)c4O)CC3)c(F)cc2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a vali... | <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccccc4)CC3)c(F)cc2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4oc(CO)cc(=O)c4O)CC3)c(F)cc2c1=O", "properties": {"plogp": {"source": -0.22, "target": 1.82, "change": 2.04}, "qed": {"source": 0.48, "target": 0.68, "change": 0.2}, "drd2": {"source": 0.14, "target": 0.96, "change": 0.82}, "bbbp": {"source": 0.19, "target": 0.64, "chang... | bbbp+drd2+qed | O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4oc(CO)cc(=O)c4O)CC3)c(F)cc2c1=O | O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccccc4)CC3)c(F)cc2c1=O | {
"plogp": {
"source": -0.22,
"target": 1.82,
"change": 2.04
},
"qed": {
"source": 0.48,
"target": 0.68,
"change": 0.2
},
"drd2": {
"source": 0.14,
"target": 0.96,
"change": 0.82
},
"bbbp": {
"source": 0.19,
"target": 0.64,
"change": 0.45
},
"mutagenicit... | 0 | train | seen | O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccccc4)CC3)c(F)cc2c1=O | bbbp+drd2+qed |
mumoinstruct:train:2b3065109e02a325 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(Nc4ccc(CN)cc4)c3c2)cc(Cl)c1O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid S... | <SMILES> COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(N4CCN(C)CC4)c3c2)cc(Cl)c1O </SMILES> | {"source_smiles": "COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(Nc4ccc(CN)cc4)c3c2)cc(Cl)c1O", "properties": {"plogp": {"source": 3.33, "target": 2.28, "change": -1.05}, "qed": {"source": 0.28, "target": 0.57, "change": 0.29}, "drd2": {"source": 0.01, "target": 0.64, "change": 0.63}, "bbbp": {"source": 0.4, "target": 0.88, "change":... | bbbp+drd2+qed | COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(Nc4ccc(CN)cc4)c3c2)cc(Cl)c1O | COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(N4CCN(C)CC4)c3c2)cc(Cl)c1O | {
"plogp": {
"source": 3.33,
"target": 2.28,
"change": -1.05
},
"qed": {
"source": 0.28,
"target": 0.57,
"change": 0.29
},
"drd2": {
"source": 0.01,
"target": 0.64,
"change": 0.63
},
"bbbp": {
"source": 0.4,
"target": 0.88,
"change": 0.48
},
"mutagenicit... | 0 | train | seen | COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(N4CCN(C)CC4)c3c2)cc(Cl)c1O | bbbp+drd2+qed |
mumoinstruct:train:ef36e3628a0a46d3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4ncn[nH]4)c4ccccc43)CC2)C(C)C)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a ... | <SMILES> COc1ccc(C)c(OC(CCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)C(C)C)c1 </SMILES> | {"source_smiles": "COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4ncn[nH]4)c4ccccc43)CC2)C(C)C)c1", "properties": {"plogp": {"source": 1.18, "target": 1.9, "change": 0.72}, "qed": {"source": 0.33, "target": 0.55, "change": 0.22}, "drd2": {"source": 0.27, "target": 0.7, "change": 0.43}, "bbbp": {"source": 0.61, "target": 0.82, "cha... | bbbp+drd2+qed | COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4ncn[nH]4)c4ccccc43)CC2)C(C)C)c1 | COc1ccc(C)c(OC(CCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)C(C)C)c1 | {
"plogp": {
"source": 1.18,
"target": 1.9,
"change": 0.72
},
"qed": {
"source": 0.33,
"target": 0.55,
"change": 0.22
},
"drd2": {
"source": 0.27,
"target": 0.7,
"change": 0.43
},
"bbbp": {
"source": 0.61,
"target": 0.82,
"change": 0.21
},
"mutagenicity"... | 4 | train | seen | COc1ccc(C)c(OC(CCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)C(C)C)c1 | bbbp+drd2+qed |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.