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:9effcfb5c6a6c4e1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(C=NO)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(Br)o4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(C=NO)o4)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -0.31, "target": 0.58, "change": 0.89}, "qed": {"source": 0.37, "target": 0.66, "change": 0.29}, "drd2": {"source": 0.19, "target": 0.51, "change": 0.32}, "bbbp": {"source": 0.44, "target": 0.71, "change":... | bbbp+drd2+qed | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(C=NO)o4)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -0.31,
"target": 0.58,
"change": 0.89
},
"qed": {
"source": 0.37,
"target": 0.66,
"change": 0.29
},
"drd2": {
"source": 0.19,
"target": 0.51,
"change": 0.32
},
"bbbp": {
"source": 0.44,
"target": 0.71,
"change": 0.27
},
"mutagenici... | 0 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 | bbbp+drd2+qed |
mumoinstruct:train:33efb20a97883c82 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(O)c4OC2C(=NN=C2CCC4(O)C6Cc7ccc(O)c8c7C4(CCN6C)C2O8)CCC3(O)C1C5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should onl... | <SMILES> CN1CCC23c4c5ccc(O)c4OC2C(=O)C2(Cc4ccccc4C2)CC3(O)C1C5 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(O)c4OC2C(=NN=C2CCC4(O)C6Cc7ccc(O)c8c7C4(CCN6C)C2O8)CCC3(O)C1C5", "properties": {"plogp": {"source": -29.19, "target": -27.49, "change": 1.7}, "qed": {"source": 0.37, "target": 0.71, "change": 0.34}, "drd2": {"source": 0.03, "target": 0.71, "change": 0.68}, "bbbp": {"source": 0.55, "ta... | bbbp+drd2+qed | CN1CCC23c4c5ccc(O)c4OC2C(=NN=C2CCC4(O)C6Cc7ccc(O)c8c7C4(CCN6C)C2O8)CCC3(O)C1C5 | CN1CCC23c4c5ccc(O)c4OC2C(=O)C2(Cc4ccccc4C2)CC3(O)C1C5 | {
"plogp": {
"source": -29.19,
"target": -27.49,
"change": 1.7
},
"qed": {
"source": 0.37,
"target": 0.71,
"change": 0.34
},
"drd2": {
"source": 0.03,
"target": 0.71,
"change": 0.68
},
"bbbp": {
"source": 0.55,
"target": 0.96,
"change": 0.41
},
"mutageni... | 0 | train | seen | CN1CCC23c4c5ccc(O)c4OC2C(=O)C2(Cc4ccccc4C2)CC3(O)C1C5 | bbbp+drd2+qed |
mumoinstruct:train:851f4b4e22b40897 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)NC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES represen... | <SMILES> OC(CNCCOc1ccc(F)cc1)COc1ccccc1 </SMILES> | {"source_smiles": "CC(C)(C)NC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1", "properties": {"plogp": {"source": 0.74, "target": 1.03, "change": 0.29}, "qed": {"source": 0.46, "target": 0.7, "change": 0.24}, "drd2": {"source": 0.09, "target": 0.85, "change": 0.76}, "bbbp": {"source": 0.29, "target": 0.8, "change": 0.51}, "mutagen... | bbbp+drd2+qed | CC(C)(C)NC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1 | OC(CNCCOc1ccc(F)cc1)COc1ccccc1 | {
"plogp": {
"source": 0.74,
"target": 1.03,
"change": 0.29
},
"qed": {
"source": 0.46,
"target": 0.7,
"change": 0.24
},
"drd2": {
"source": 0.09,
"target": 0.85,
"change": 0.76
},
"bbbp": {
"source": 0.29,
"target": 0.8,
"change": 0.51
},
"mutagenicity"... | 0 | train | seen | OC(CNCCOc1ccc(F)cc1)COc1ccccc1 | bbbp+drd2+qed |
mumoinstruct:train:9ee3be5f431df325 | 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> COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN(C)C </SMILES> | {"source_smiles": "COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCn1ccnc1[N+](=O)[O-]", "properties": {"plogp": {"source": 2.25, "target": 2.55, "change": 0.3}, "qed": {"source": 0.21, "target": 0.56, "change": 0.35}, "drd2": {"source": 0.01, "target": 0.22, "change": 0.21}, "bbbp": {"source": 0.61, "target": 0.93, "change": 0.... | bbbp+drd2+qed | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCn1ccnc1[N+](=O)[O-] | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN(C)C | {
"plogp": {
"source": 2.25,
"target": 2.55,
"change": 0.3
},
"qed": {
"source": 0.21,
"target": 0.56,
"change": 0.35
},
"drd2": {
"source": 0.01,
"target": 0.22,
"change": 0.21
},
"bbbp": {
"source": 0.61,
"target": 0.93,
"change": 0.32
},
"mutagenicity... | 5 | train | seen | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN(C)C | bbbp+drd2+qed |
mumoinstruct:train:f15aa0b61318c78b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(Oc1c[nH]c(=O)c(C(=O)NCc2ccc(N3CCOCC3)cc2)c1)c1c(Cl)ccc(F)c1Cl </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a va... | <SMILES> CC(Oc1c[nH]c(=O)c(C(=O)NC2CCN(C)CC2)c1)c1c(Cl)ccc(F)c1Cl </SMILES> | {"source_smiles": "CC(Oc1c[nH]c(=O)c(C(=O)NCc2ccc(N3CCOCC3)cc2)c1)c1c(Cl)ccc(F)c1Cl", "properties": {"plogp": {"source": 1.7, "target": 0.99, "change": -0.71}, "qed": {"source": 0.44, "target": 0.69, "change": 0.25}, "drd2": {"source": 0.01, "target": 0.62, "change": 0.61}, "bbbp": {"source": 0.36, "target": 0.83, "cha... | bbbp+drd2+qed | CC(Oc1c[nH]c(=O)c(C(=O)NCc2ccc(N3CCOCC3)cc2)c1)c1c(Cl)ccc(F)c1Cl | CC(Oc1c[nH]c(=O)c(C(=O)NC2CCN(C)CC2)c1)c1c(Cl)ccc(F)c1Cl | {
"plogp": {
"source": 1.7,
"target": 0.99,
"change": -0.71
},
"qed": {
"source": 0.44,
"target": 0.69,
"change": 0.25
},
"drd2": {
"source": 0.01,
"target": 0.62,
"change": 0.61
},
"bbbp": {
"source": 0.36,
"target": 0.83,
"change": 0.47
},
"mutagenicit... | 5 | train | seen | CC(Oc1c[nH]c(=O)c(C(=O)NC2CCN(C)CC2)c1)c1c(Cl)ccc(F)c1Cl | bbbp+drd2+qed |
mumoinstruct:train:dc6062a5f93984ae | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1cc(OC)c(OC)c(OC)c1)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)CCc1ccsc1)CC2 </SMILES> | {"source_smiles": "COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1cc(OC)c(OC)c(OC)c1)CC2", "properties": {"plogp": {"source": -2.18, "target": -2.15, "change": 0.03}, "qed": {"source": 0.46, "target": 0.65, "change": 0.19}, "drd2": {"source": 0.02, "target": 0.38, "change": 0.36}, "bbbp": {"source": 0.73, "target": 0.96, "change": ... | bbbp+drd2+qed | COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1cc(OC)c(OC)c(OC)c1)CC2 | COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1ccsc1)CC2 | {
"plogp": {
"source": -2.18,
"target": -2.15,
"change": 0.03
},
"qed": {
"source": 0.46,
"target": 0.65,
"change": 0.19
},
"drd2": {
"source": 0.02,
"target": 0.38,
"change": 0.36
},
"bbbp": {
"source": 0.73,
"target": 0.96,
"change": 0.23
},
"mutagenic... | 2 | train | seen | COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1ccsc1)CC2 | bbbp+drd2+qed |
mumoinstruct:train:b2f7208ecdfff898 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Fc1ccc2[nH]c(-c3ccc(-c4cccc(CN5CCN(c6ccncc6)CC5)c4)cc3)nc2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid ... | <SMILES> NC1CCN(Cc2cccc(-c3ccc(-c4nc5cc(F)ccc5[nH]4)cc3)c2)C1 </SMILES> | {"source_smiles": "Fc1ccc2[nH]c(-c3ccc(-c4cccc(CN5CCN(c6ccncc6)CC5)c4)cc3)nc2c1", "properties": {"plogp": {"source": 3.36, "target": 2.11, "change": -1.25}, "qed": {"source": 0.36, "target": 0.54, "change": 0.18}, "drd2": {"source": 0.26, "target": 0.67, "change": 0.41}, "bbbp": {"source": 0.72, "target": 0.93, "change... | bbbp+drd2+qed | Fc1ccc2[nH]c(-c3ccc(-c4cccc(CN5CCN(c6ccncc6)CC5)c4)cc3)nc2c1 | NC1CCN(Cc2cccc(-c3ccc(-c4nc5cc(F)ccc5[nH]4)cc3)c2)C1 | {
"plogp": {
"source": 3.36,
"target": 2.11,
"change": -1.25
},
"qed": {
"source": 0.36,
"target": 0.54,
"change": 0.18
},
"drd2": {
"source": 0.26,
"target": 0.67,
"change": 0.41
},
"bbbp": {
"source": 0.72,
"target": 0.93,
"change": 0.21
},
"mutagenici... | 5 | train | seen | NC1CCN(Cc2cccc(-c3ccc(-c4nc5cc(F)ccc5[nH]4)cc3)c2)C1 | bbbp+drd2+qed |
mumoinstruct:train:44d0bbc0877dbbab | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Fc1cccc(CNc2cccc(-c3cc(NCCc4ccncc4)ncc3Cl)n2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES repres... | <SMILES> CN1CCN(CCNc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1 </SMILES> | {"source_smiles": "Fc1cccc(CNc2cccc(-c3cc(NCCc4ccncc4)ncc3Cl)n2)c1", "properties": {"plogp": {"source": 3.11, "target": 2.08, "change": -1.03}, "qed": {"source": 0.38, "target": 0.53, "change": 0.15}, "drd2": {"source": 0.02, "target": 0.37, "change": 0.35}, "bbbp": {"source": 0.54, "target": 0.86, "change": 0.32}, "mu... | bbbp+drd2+qed | Fc1cccc(CNc2cccc(-c3cc(NCCc4ccncc4)ncc3Cl)n2)c1 | CN1CCN(CCNc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1 | {
"plogp": {
"source": 3.11,
"target": 2.08,
"change": -1.03
},
"qed": {
"source": 0.38,
"target": 0.53,
"change": 0.15
},
"drd2": {
"source": 0.02,
"target": 0.37,
"change": 0.35
},
"bbbp": {
"source": 0.54,
"target": 0.86,
"change": 0.32
},
"mutagenici... | 1 | train | seen | CN1CCN(CCNc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1 | 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)CCc1ccco1)CC2 </SMILES> | {"source_smiles": "COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1ccc(OCc3ccccc3)cc1)CC2", "properties": {"plogp": {"source": -0.93, "target": -2.45, "change": -1.52}, "qed": {"source": 0.36, "target": 0.66, "change": 0.3}, "drd2": {"source": 0.09, "target": 0.31, "change": 0.22}, "bbbp": {"source": 0.65, "target": 0.93, "change": ... | bbbp+drd2+qed | COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1ccc(OCc3ccccc3)cc1)CC2 | COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1ccco1)CC2 | {
"plogp": {
"source": -0.93,
"target": -2.45,
"change": -1.52
},
"qed": {
"source": 0.36,
"target": 0.66,
"change": 0.3
},
"drd2": {
"source": 0.09,
"target": 0.31,
"change": 0.22
},
"bbbp": {
"source": 0.65,
"target": 0.93,
"change": 0.28
},
"mutagenic... | 2 | train | seen | COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1ccco1)CC2 | bbbp+drd2+qed |
mumoinstruct:train:89e9f8be86729bb8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)NC(=O)c4cccc(F)c4)CC3)cc21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a v... | <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)NC(=O)c4cccc(F)c4)CC3)cc21", "properties": {"plogp": {"source": 1.01, "target": 1.67, "change": 0.66}, "qed": {"source": 0.53, "target": 0.7, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.68, "change": 0.68}, "bbbp": {"source": 0.22, "target": 0.56, "chan... | bbbp+drd2+qed | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)NC(=O)c4cccc(F)c4)CC3)cc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | {
"plogp": {
"source": 1.01,
"target": 1.67,
"change": 0.66
},
"qed": {
"source": 0.53,
"target": 0.7,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0.68,
"change": 0.68
},
"bbbp": {
"source": 0.22,
"target": 0.56,
"change": 0.34
},
"mutagenicity": ... | 0 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | bbbp+drd2+qed |
mumoinstruct:train:d121f9df37b154d4 | 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)c1cnc2ccccc2n1 </SMILES> | {"source_smiles": "O=Cc1cc2ccc(C(=O)NC3CCC4(O)C5Cc6ccc(O)c7c6C4(CCN5CC4CC4)C3O7)cc2cc1C=O", "properties": {"plogp": {"source": -19.51, "target": -19.81, "change": -0.3}, "qed": {"source": 0.4, "target": 0.51, "change": 0.11}, "drd2": {"source": 0.09, "target": 0.39, "change": 0.3}, "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)c1cnc2ccccc2n1 | {
"plogp": {
"source": -19.51,
"target": -19.81,
"change": -0.3
},
"qed": {
"source": 0.4,
"target": 0.51,
"change": 0.11
},
"drd2": {
"source": 0.09,
"target": 0.39,
"change": 0.3
},
"bbbp": {
"source": 0.54,
"target": 0.83,
"change": 0.29
},
"mutagenic... | 5 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1cnc2ccccc2n1 | bbbp+drd2+qed |
mumoinstruct:train:8e3b0b4ebc56c455 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCOC4(CCN(C(=O)OC(C)(C)C)CC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should onl... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCOC4(CCN(C(=O)OC(C)(C)C)CC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": 0.8, "target": 0.9, "change": 0.1}, "qed": {"source": 0.44, "target": 0.59, "change": 0.15}, "drd2": {"source": 0.03, "target": 0.46, "change": 0.43}, "bbbp": {"source": 0.61, "target":... | bbbp+drd2+qed | CCc1ncnc(-c2ccc(C(=O)N3CCOC4(CCN(C(=O)OC(C)(C)C)CC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": 0.8,
"target": 0.9,
"change": 0.1
},
"qed": {
"source": 0.44,
"target": 0.59,
"change": 0.15
},
"drd2": {
"source": 0.03,
"target": 0.46,
"change": 0.43
},
"bbbp": {
"source": 0.61,
"target": 0.83,
"change": 0.22
},
"mutagenicity":... | 5 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+qed |
mumoinstruct:train:1367b879ad7e882e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2c(c1)c(CC(=O)Nc1ccc(Cl)cc1)c(C)n2C(=O)c1ccc(Cl)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SM... | <SMILES> COc1ccc2c(c1)c(CCN1CCOCC1)c(C)n2C(=O)c1ccc(Cl)cc1 </SMILES> | {"source_smiles": "COc1ccc2c(c1)c(CC(=O)Nc1ccc(Cl)cc1)c(C)n2C(=O)c1ccc(Cl)cc1", "properties": {"plogp": {"source": 3.85, "target": 2.32, "change": -1.53}, "qed": {"source": 0.38, "target": 0.63, "change": 0.25}, "drd2": {"source": 0.0, "target": 0.25, "change": 0.25}, "bbbp": {"source": 0.53, "target": 0.95, "change": ... | bbbp+drd2+qed | COc1ccc2c(c1)c(CC(=O)Nc1ccc(Cl)cc1)c(C)n2C(=O)c1ccc(Cl)cc1 | COc1ccc2c(c1)c(CCN1CCOCC1)c(C)n2C(=O)c1ccc(Cl)cc1 | {
"plogp": {
"source": 3.85,
"target": 2.32,
"change": -1.53
},
"qed": {
"source": 0.38,
"target": 0.63,
"change": 0.25
},
"drd2": {
"source": 0,
"target": 0.25,
"change": 0.25
},
"bbbp": {
"source": 0.53,
"target": 0.95,
"change": 0.42
},
"mutagenicity"... | 4 | train | seen | COc1ccc2c(c1)c(CCN1CCOCC1)c(C)n2C(=O)c1ccc(Cl)cc1 | bbbp+drd2+qed |
mumoinstruct:train:93ba6ce72cd87eda | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1c(Nc2c(C#N)cncc2C=Cc2cccc(CN3CCN(CCO)CC3)c2)ccc2[nH]ccc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid ... | <SMILES> Cc1c(Nc2c(C#N)cncc2C=CCCN2CCC(N)CC2)ccc2[nH]ccc12 </SMILES> | {"source_smiles": "Cc1c(Nc2c(C#N)cncc2C=Cc2cccc(CN3CCN(CCO)CC3)c2)ccc2[nH]ccc12", "properties": {"plogp": {"source": 2.02, "target": 1.56, "change": -0.46}, "qed": {"source": 0.33, "target": 0.57, "change": 0.24}, "drd2": {"source": 0.11, "target": 0.51, "change": 0.4}, "bbbp": {"source": 0.52, "target": 0.88, "change"... | bbbp+drd2+qed | Cc1c(Nc2c(C#N)cncc2C=Cc2cccc(CN3CCN(CCO)CC3)c2)ccc2[nH]ccc12 | Cc1c(Nc2c(C#N)cncc2C=CCCN2CCC(N)CC2)ccc2[nH]ccc12 | {
"plogp": {
"source": 2.02,
"target": 1.56,
"change": -0.46
},
"qed": {
"source": 0.33,
"target": 0.57,
"change": 0.24
},
"drd2": {
"source": 0.11,
"target": 0.51,
"change": 0.4
},
"bbbp": {
"source": 0.52,
"target": 0.88,
"change": 0.36
},
"mutagenicit... | 1 | train | seen | Cc1c(Nc2c(C#N)cncc2C=CCCN2CCC(N)CC2)ccc2[nH]ccc12 | bbbp+drd2+qed |
mumoinstruct:train:2b3b142dc74ebc2f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(-c2nc3cc(-c4nc5cc(N6CCN(C)CC6)ccc5[nH]4)ccc3[nH]2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid ... | <SMILES> COc1cccc(-c2nc3cc(N4CCN(C)CC4)ccc3[nH]2)c1 </SMILES> | {"source_smiles": "Cc1ccc(-c2nc3cc(-c4nc5cc(N6CCN(C)CC6)ccc5[nH]4)ccc3[nH]2)cc1", "properties": {"plogp": {"source": 2.59, "target": 1.7, "change": -0.89}, "qed": {"source": 0.44, "target": 0.81, "change": 0.37}, "drd2": {"source": 0.28, "target": 0.57, "change": 0.29}, "bbbp": {"source": 0.37, "target": 0.92, "change"... | bbbp+drd2+qed | Cc1ccc(-c2nc3cc(-c4nc5cc(N6CCN(C)CC6)ccc5[nH]4)ccc3[nH]2)cc1 | COc1cccc(-c2nc3cc(N4CCN(C)CC4)ccc3[nH]2)c1 | {
"plogp": {
"source": 2.59,
"target": 1.7,
"change": -0.89
},
"qed": {
"source": 0.44,
"target": 0.81,
"change": 0.37
},
"drd2": {
"source": 0.28,
"target": 0.57,
"change": 0.29
},
"bbbp": {
"source": 0.37,
"target": 0.92,
"change": 0.55
},
"mutagenicit... | 2 | train | seen | COc1cccc(-c2nc3cc(N4CCN(C)CC4)ccc3[nH]2)c1 | bbbp+drd2+qed |
mumoinstruct:train:381064e4558a03c7 | 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> COc1cccc(CC(=O)N(C)C2CCN(CCC(c3ccccc3)c3ccccc3)CC2)c1 </SMILES> | {"source_smiles": "CN(C(=O)Cc1ccc(OCc2ccccc2)cc1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1", "properties": {"plogp": {"source": 4.2, "target": 3.2, "change": -1.0}, "qed": {"source": 0.21, "target": 0.43, "change": 0.22}, "drd2": {"source": 0.03, "target": 0.27, "change": 0.24}, "bbbp": {"source": 0.61, "target": 0.84, "change":... | bbbp+drd2+qed | CN(C(=O)Cc1ccc(OCc2ccccc2)cc1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1 | COc1cccc(CC(=O)N(C)C2CCN(CCC(c3ccccc3)c3ccccc3)CC2)c1 | {
"plogp": {
"source": 4.2,
"target": 3.2,
"change": -1
},
"qed": {
"source": 0.21,
"target": 0.43,
"change": 0.22
},
"drd2": {
"source": 0.03,
"target": 0.27,
"change": 0.24
},
"bbbp": {
"source": 0.61,
"target": 0.84,
"change": 0.23
},
"mutagenicity": ... | 0 | train | seen | COc1cccc(CC(=O)N(C)C2CCN(CCC(c3ccccc3)c3ccccc3)CC2)c1 | bbbp+drd2+qed |
mumoinstruct:train:f860818efaa99ba6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)CCC1(c2ccc(Oc3ccccc3)cc2)Cc2ccccc2C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES represe... | <SMILES> CN(C)CCC1(c2ccc(Br)cc2)Cc2ccccc2C(=O)O1 </SMILES> | {"source_smiles": "CN(C)CCC1(c2ccc(Oc3ccccc3)cc2)Cc2ccccc2C(=O)O1", "properties": {"plogp": {"source": 2.28, "target": 1.44, "change": -0.84}, "qed": {"source": 0.56, "target": 0.76, "change": 0.2}, "drd2": {"source": 0.05, "target": 0.27, "change": 0.22}, "bbbp": {"source": 0.65, "target": 0.91, "change": 0.26}, "muta... | bbbp+drd2+qed | CN(C)CCC1(c2ccc(Oc3ccccc3)cc2)Cc2ccccc2C(=O)O1 | CN(C)CCC1(c2ccc(Br)cc2)Cc2ccccc2C(=O)O1 | {
"plogp": {
"source": 2.28,
"target": 1.44,
"change": -0.84
},
"qed": {
"source": 0.56,
"target": 0.76,
"change": 0.2
},
"drd2": {
"source": 0.05,
"target": 0.27,
"change": 0.22
},
"bbbp": {
"source": 0.65,
"target": 0.91,
"change": 0.26
},
"mutagenicit... | 2 | train | seen | CN(C)CCC1(c2ccc(Br)cc2)Cc2ccccc2C(=O)O1 | bbbp+drd2+qed |
mumoinstruct:train:1f822b9d79089a99 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Clc1ccc(-c2ccccc2)nc1-c1ccnc2[nH]c(C3CCNCC3)cc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES repre... | <SMILES> Fc1ccc(Cl)nc1-c1ccnc2[nH]c(C3CCNCC3)cc12 </SMILES> | {"source_smiles": "Clc1ccc(-c2ccccc2)nc1-c1ccnc2[nH]c(C3CCNCC3)cc12", "properties": {"plogp": {"source": 2.75, "target": 1.41, "change": -1.34}, "qed": {"source": 0.49, "target": 0.7, "change": 0.21}, "drd2": {"source": 0.09, "target": 0.31, "change": 0.22}, "bbbp": {"source": 0.72, "target": 0.93, "change": 0.21}, "mu... | bbbp+drd2+qed | Clc1ccc(-c2ccccc2)nc1-c1ccnc2[nH]c(C3CCNCC3)cc12 | Fc1ccc(Cl)nc1-c1ccnc2[nH]c(C3CCNCC3)cc12 | {
"plogp": {
"source": 2.75,
"target": 1.41,
"change": -1.34
},
"qed": {
"source": 0.49,
"target": 0.7,
"change": 0.21
},
"drd2": {
"source": 0.09,
"target": 0.31,
"change": 0.22
},
"bbbp": {
"source": 0.72,
"target": 0.93,
"change": 0.21
},
"mutagenicit... | 4 | train | seen | Fc1ccc(Cl)nc1-c1ccnc2[nH]c(C3CCNCC3)cc12 | bbbp+drd2+qed |
mumoinstruct:train:fc20dfdc2dd763cd | 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> CCCN(CCC)CCc1c[nH]c2ccc(OC)cc12 </SMILES> | {"source_smiles": "COc1ccc2[nH]cc(Cc3c[nH]c4ccc(OC)cc34)c2c1", "properties": {"plogp": {"source": 2.53, "target": 2.24, "change": -0.29}, "qed": {"source": 0.59, "target": 0.79, "change": 0.2}, "drd2": {"source": 0.03, "target": 0.97, "change": 0.94}, "bbbp": {"source": 0.67, "target": 0.98, "change": 0.31}, "mutagenic... | bbbp+drd2+qed | COc1ccc2[nH]cc(Cc3c[nH]c4ccc(OC)cc34)c2c1 | CCCN(CCC)CCc1c[nH]c2ccc(OC)cc12 | {
"plogp": {
"source": 2.53,
"target": 2.24,
"change": -0.29
},
"qed": {
"source": 0.59,
"target": 0.79,
"change": 0.2
},
"drd2": {
"source": 0.03,
"target": 0.97,
"change": 0.94
},
"bbbp": {
"source": 0.67,
"target": 0.98,
"change": 0.31
},
"mutagenicit... | 2 | train | seen | CCCN(CCC)CCc1c[nH]c2ccc(OC)cc12 | bbbp+drd2+qed |
mumoinstruct:train:a53b6b23aea2d294 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response shou... | <SMILES> NCCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4", "properties": {"plogp": {"source": -28.81, "target": -19.5, "change": 9.31}, "qed": {"source": 0.26, "target": 0.48, "change": 0.22}, "drd2": {"source": 0.04, "target": 0.94, "change": 0.9}, "bbbp": {"source": 0.57... | bbbp+drd2+qed | Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 | NCCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -28.81,
"target": -19.5,
"change": 9.31
},
"qed": {
"source": 0.26,
"target": 0.48,
"change": 0.22
},
"drd2": {
"source": 0.04,
"target": 0.94,
"change": 0.9
},
"bbbp": {
"source": 0.57,
"target": 0.91,
"change": 0.34
},
"mutagenic... | 0 | train | seen | NCCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | bbbp+drd2+qed |
mumoinstruct:train:3d976c88877a8f1a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)CC(SCC(N)C(=O)O)C(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only conta... | <SMILES> O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccncc1 </SMILES> | {"source_smiles": "COC(=O)CC(SCC(N)C(=O)O)C(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -22.01, "target": -20.1, "change": 1.91}, "qed": {"source": 0.25, "target": 0.66, "change": 0.41}, "drd2": {"source": 0.02, "target": 0.83, "change": 0.81}, "bbbp": {"source": 0.5, "target": 0... | bbbp+drd2+qed | COC(=O)CC(SCC(N)C(=O)O)C(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccncc1 | {
"plogp": {
"source": -22.01,
"target": -20.1,
"change": 1.91
},
"qed": {
"source": 0.25,
"target": 0.66,
"change": 0.41
},
"drd2": {
"source": 0.02,
"target": 0.83,
"change": 0.81
},
"bbbp": {
"source": 0.5,
"target": 0.79,
"change": 0.29
},
"mutagenic... | 1 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccncc1 | bbbp+drd2+qed |
mumoinstruct:train:6032aed84435e7fe | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(Cc2ccc(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 contai... | <SMILES> CN(C)CCN1CCC(Nc2c(C(=O)C3CC3)cnc3ccc(-c4cc(F)c(O)c(Cl)c4)cc23)CC1 </SMILES> | {"source_smiles": "CN1CCN(Cc2ccc(Nc3c(C(=O)C4CC4)cnc4ccc(-c5cc(F)c(O)c(Cl)c5)cc34)cn2)CC1", "properties": {"plogp": {"source": 2.84, "target": 2.6, "change": -0.24}, "qed": {"source": 0.28, "target": 0.39, "change": 0.11}, "drd2": {"source": 0.15, "target": 0.64, "change": 0.49}, "bbbp": {"source": 0.73, "target": 0.93... | bbbp+drd2+qed | CN1CCN(Cc2ccc(Nc3c(C(=O)C4CC4)cnc4ccc(-c5cc(F)c(O)c(Cl)c5)cc34)cn2)CC1 | CN(C)CCN1CCC(Nc2c(C(=O)C3CC3)cnc3ccc(-c4cc(F)c(O)c(Cl)c4)cc23)CC1 | {
"plogp": {
"source": 2.84,
"target": 2.6,
"change": -0.24
},
"qed": {
"source": 0.28,
"target": 0.39,
"change": 0.11
},
"drd2": {
"source": 0.15,
"target": 0.64,
"change": 0.49
},
"bbbp": {
"source": 0.73,
"target": 0.93,
"change": 0.2
},
"mutagenicity... | 0 | train | seen | CN(C)CCN1CCC(Nc2c(C(=O)C3CC3)cnc3ccc(-c4cc(F)c(O)c(Cl)c4)cc23)CC1 | bbbp+drd2+qed |
mumoinstruct:train:ab41b739df35be87 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2c(Nc3ccc(Cc4ccoc4)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(Nc3ccc(Cl)cc3Cl)c(C#N)cnc2cc1OCCCN1CCOCC1 </SMILES> | {"source_smiles": "COc1cc2c(Nc3ccc(Cc4ccoc4)cc3)c(C#N)cnc2cc1OCCCN1CCOCC1", "properties": {"plogp": {"source": 2.45, "target": 2.8, "change": 0.35}, "qed": {"source": 0.3, "target": 0.43, "change": 0.13}, "drd2": {"source": 0.06, "target": 0.4, "change": 0.34}, "bbbp": {"source": 0.55, "target": 0.82, "change": 0.27}, ... | bbbp+drd2+qed | COc1cc2c(Nc3ccc(Cc4ccoc4)cc3)c(C#N)cnc2cc1OCCCN1CCOCC1 | COc1cc2c(Nc3ccc(Cl)cc3Cl)c(C#N)cnc2cc1OCCCN1CCOCC1 | {
"plogp": {
"source": 2.45,
"target": 2.8,
"change": 0.35
},
"qed": {
"source": 0.3,
"target": 0.43,
"change": 0.13
},
"drd2": {
"source": 0.06,
"target": 0.4,
"change": 0.34
},
"bbbp": {
"source": 0.55,
"target": 0.82,
"change": 0.27
},
"mutagenicity":... | 4 | train | seen | COc1cc2c(Nc3ccc(Cl)cc3Cl)c(C#N)cnc2cc1OCCCN1CCOCC1 | bbbp+drd2+qed |
mumoinstruct:train:1cfa1f2c3e642a53 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1(O)CN(S(=O)(=O)c2ccc3c(C(=O)NCC(O)CN4CCC(Oc5ccc(Cl)c(Cl)c5)CC4)c[nH]c(=O)c3c2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response shoul... | <SMILES> O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2c(F)cccc12 </SMILES> | {"source_smiles": "CC1(O)CN(S(=O)(=O)c2ccc3c(C(=O)NCC(O)CN4CCC(Oc5ccc(Cl)c(Cl)c5)CC4)c[nH]c(=O)c3c2)C1", "properties": {"plogp": {"source": -0.44, "target": 0.95, "change": 1.39}, "qed": {"source": 0.28, "target": 0.45, "change": 0.17}, "drd2": {"source": 0.19, "target": 0.88, "change": 0.69}, "bbbp": {"source": 0.17, ... | bbbp+drd2+qed | CC1(O)CN(S(=O)(=O)c2ccc3c(C(=O)NCC(O)CN4CCC(Oc5ccc(Cl)c(Cl)c5)CC4)c[nH]c(=O)c3c2)C1 | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2c(F)cccc12 | {
"plogp": {
"source": -0.44,
"target": 0.95,
"change": 1.39
},
"qed": {
"source": 0.28,
"target": 0.45,
"change": 0.17
},
"drd2": {
"source": 0.19,
"target": 0.88,
"change": 0.69
},
"bbbp": {
"source": 0.17,
"target": 0.64,
"change": 0.47
},
"mutagenici... | 2 | 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:5f695d7fcbced3a0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2c(c1)c(CC(=O)OCC[N+](C)(C)C)c(C)n2C(=O)c1ccc(Cl)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid S... | <SMILES> COc1ccc2c(c1)c(CC(=O)OCCN1CCNCC1)c(C)n2C(=O)c1ccc(Cl)cc1 </SMILES> | {"source_smiles": "COc1ccc2c(c1)c(CC(=O)OCC[N+](C)(C)C)c(C)n2C(=O)c1ccc(Cl)cc1", "properties": {"plogp": {"source": 1.95, "target": 1.45, "change": -0.5}, "qed": {"source": 0.41, "target": 0.54, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.33, "change": 0.33}, "bbbp": {"source": 0.49, "target": 0.74, "change": ... | bbbp+drd2+qed | COc1ccc2c(c1)c(CC(=O)OCC[N+](C)(C)C)c(C)n2C(=O)c1ccc(Cl)cc1 | COc1ccc2c(c1)c(CC(=O)OCCN1CCNCC1)c(C)n2C(=O)c1ccc(Cl)cc1 | {
"plogp": {
"source": 1.95,
"target": 1.45,
"change": -0.5
},
"qed": {
"source": 0.41,
"target": 0.54,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0.33,
"change": 0.33
},
"bbbp": {
"source": 0.49,
"target": 0.74,
"change": 0.25
},
"mutagenicity":... | 4 | train | seen | COc1ccc2c(c1)c(CC(=O)OCCN1CCNCC1)c(C)n2C(=O)c1ccc(Cl)cc1 | bbbp+drd2+qed |
mumoinstruct:train:7699f161de467d0b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)c1cccc(OCCNC2CCN(CC(O)c3ccnc4ccc(OC)cc34)CC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES... | <SMILES> COc1ccc2nccc(C(O)CN3CCC(NCCOc4ccc(F)cc4F)CC3)c2c1 </SMILES> | {"source_smiles": "COC(=O)c1cccc(OCCNC2CCN(CC(O)c3ccnc4ccc(OC)cc34)CC2)c1", "properties": {"plogp": {"source": 0.9, "target": 1.24, "change": 0.34}, "qed": {"source": 0.34, "target": 0.48, "change": 0.14}, "drd2": {"source": 0.22, "target": 0.93, "change": 0.71}, "bbbp": {"source": 0.49, "target": 0.84, "change": 0.35}... | bbbp+drd2+qed | COC(=O)c1cccc(OCCNC2CCN(CC(O)c3ccnc4ccc(OC)cc34)CC2)c1 | COc1ccc2nccc(C(O)CN3CCC(NCCOc4ccc(F)cc4F)CC3)c2c1 | {
"plogp": {
"source": 0.9,
"target": 1.24,
"change": 0.34
},
"qed": {
"source": 0.34,
"target": 0.48,
"change": 0.14
},
"drd2": {
"source": 0.22,
"target": 0.93,
"change": 0.71
},
"bbbp": {
"source": 0.49,
"target": 0.84,
"change": 0.35
},
"mutagenicity... | 0 | train | seen | COc1ccc2nccc(C(O)CN3CCC(NCCOc4ccc(F)cc4F)CC3)c2c1 | bbbp+drd2+qed |
mumoinstruct:train:22305b58fbc85eb9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc(CN2CCCN(Cc3ccc(O)c4ncccc34)CCNCCCNCC2)c2cccnc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES... | <SMILES> Oc1ccc(CN2CCN(c3ccccc3)CC2)c2cccnc12 </SMILES> | {"source_smiles": "Oc1ccc(CN2CCCN(Cc3ccc(O)c4ncccc34)CCNCCCNCC2)c2cccnc12", "properties": {"plogp": {"source": -27.29, "target": 2.04, "change": 29.33}, "qed": {"source": 0.33, "target": 0.8, "change": 0.47}, "drd2": {"source": 0.1, "target": 0.7, "change": 0.6}, "bbbp": {"source": 0.41, "target": 0.97, "change": 0.56}... | bbbp+drd2+qed | Oc1ccc(CN2CCCN(Cc3ccc(O)c4ncccc34)CCNCCCNCC2)c2cccnc12 | Oc1ccc(CN2CCN(c3ccccc3)CC2)c2cccnc12 | {
"plogp": {
"source": -27.29,
"target": 2.04,
"change": 29.33
},
"qed": {
"source": 0.33,
"target": 0.8,
"change": 0.47
},
"drd2": {
"source": 0.1,
"target": 0.7,
"change": 0.6
},
"bbbp": {
"source": 0.41,
"target": 0.97,
"change": 0.56
},
"mutagenicity... | 0 | train | seen | Oc1ccc(CN2CCN(c3ccccc3)CC2)c2cccnc12 | bbbp+drd2+qed |
mumoinstruct:train:e3b2838abc9903dd | 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(CC(F)F)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": 0.84, "change": -0.33}, "qed": {"source": 0.42, "target": 0.55, "change": 0.13}, "drd2": {"source": 0.02, "target": 0.46, "change": 0.44}, "bbbp": {"source": 0.4, "target": 0.76, "chan... | bbbp+drd2+qed | CCc1ncnc(-c2ccc(C(=O)N3CCN(c4ccncc4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)F)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": 1.17,
"target": 0.84,
"change": -0.33
},
"qed": {
"source": 0.42,
"target": 0.55,
"change": 0.13
},
"drd2": {
"source": 0.02,
"target": 0.46,
"change": 0.44
},
"bbbp": {
"source": 0.4,
"target": 0.76,
"change": 0.36
},
"mutagenicit... | 1 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)F)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+qed |
mumoinstruct:train:b0219de2bce135cd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1nccc(-c2ccc(C(=O)N3CC4CC3CN4c3ccc(F)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... | <SMILES> CCc1nccc(-c2ccc(C(=O)N3CC4CC3CN4C)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1nccc(-c2ccc(C(=O)N3CC4CC3CN4c3ccc(F)cc3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": 0.4, "target": -0.78, "change": -1.18}, "qed": {"source": 0.37, "target": 0.61, "change": 0.24}, "drd2": {"source": 0.04, "target": 0.25, "change": 0.21}, "bbbp": {"source": 0.62, "target": 0.83, ... | bbbp+drd2+qed | CCc1nccc(-c2ccc(C(=O)N3CC4CC3CN4c3ccc(F)cc3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1nccc(-c2ccc(C(=O)N3CC4CC3CN4C)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": 0.4,
"target": -0.78,
"change": -1.18
},
"qed": {
"source": 0.37,
"target": 0.61,
"change": 0.24
},
"drd2": {
"source": 0.04,
"target": 0.25,
"change": 0.21
},
"bbbp": {
"source": 0.62,
"target": 0.83,
"change": 0.21
},
"mutagenici... | 0 | train | seen | CCc1nccc(-c2ccc(C(=O)N3CC4CC3CN4C)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+qed |
mumoinstruct:train:416e339f7d7b9bd1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc(NCc2ccc(Nc3ccnc4cc(Cl)ccc34)cc2O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES representa... | <SMILES> CCCN(CCC)Cc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O </SMILES> | {"source_smiles": "Oc1ccc(NCc2ccc(Nc3ccnc4cc(Cl)ccc34)cc2O)cc1", "properties": {"plogp": {"source": 3.4, "target": 3.46, "change": 0.06}, "qed": {"source": 0.33, "target": 0.5, "change": 0.17}, "drd2": {"source": 0.01, "target": 0.73, "change": 0.72}, "bbbp": {"source": 0.15, "target": 0.9, "change": 0.75}, "mutagenici... | bbbp+drd2+qed | Oc1ccc(NCc2ccc(Nc3ccnc4cc(Cl)ccc34)cc2O)cc1 | CCCN(CCC)Cc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O | {
"plogp": {
"source": 3.4,
"target": 3.46,
"change": 0.06
},
"qed": {
"source": 0.33,
"target": 0.5,
"change": 0.17
},
"drd2": {
"source": 0.01,
"target": 0.73,
"change": 0.72
},
"bbbp": {
"source": 0.15,
"target": 0.9,
"change": 0.75
},
"mutagenicity":... | 2 | train | seen | CCCN(CCC)Cc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O | bbbp+drd2+qed |
mumoinstruct:train:ad70582170f7a813 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC(Oc2cccc3ncnc(Nc4ccc(OCc5ccccn5)cc4)c23)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES repr... | <SMILES> CN1CCC(Oc2cccc3ncnc(Nc4ccc(F)c(Cl)c4)c23)CC1 </SMILES> | {"source_smiles": "CN1CCC(Oc2cccc3ncnc(Nc4ccc(OCc5ccccn5)cc4)c23)CC1", "properties": {"plogp": {"source": 2.56, "target": 2.51, "change": -0.05}, "qed": {"source": 0.44, "target": 0.71, "change": 0.27}, "drd2": {"source": 0.04, "target": 0.42, "change": 0.38}, "bbbp": {"source": 0.74, "target": 0.98, "change": 0.24}, "... | bbbp+drd2+qed | CN1CCC(Oc2cccc3ncnc(Nc4ccc(OCc5ccccn5)cc4)c23)CC1 | CN1CCC(Oc2cccc3ncnc(Nc4ccc(F)c(Cl)c4)c23)CC1 | {
"plogp": {
"source": 2.56,
"target": 2.51,
"change": -0.05
},
"qed": {
"source": 0.44,
"target": 0.71,
"change": 0.27
},
"drd2": {
"source": 0.04,
"target": 0.42,
"change": 0.38
},
"bbbp": {
"source": 0.74,
"target": 0.98,
"change": 0.24
},
"mutagenici... | 1 | train | seen | CN1CCC(Oc2cccc3ncnc(Nc4ccc(F)c(Cl)c4)c23)CC1 | bbbp+drd2+qed |
mumoinstruct:train:cf15e400b600f161 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC(c2cc3c(-c4nc(NCc5ccc(OCC(=O)O)cc5)ccc4Cl)ccnc3[nH]2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a vali... | <SMILES> CN1CCC(c2cc3c(-c4nc(NCC5CCOCC5)ccc4Cl)ccnc3[nH]2)CC1 </SMILES> | {"source_smiles": "CN1CCC(c2cc3c(-c4nc(NCc5ccc(OCC(=O)O)cc5)ccc4Cl)ccnc3[nH]2)CC1", "properties": {"plogp": {"source": 2.37, "target": 2.05, "change": -0.32}, "qed": {"source": 0.3, "target": 0.59, "change": 0.29}, "drd2": {"source": 0.42, "target": 0.79, "change": 0.37}, "bbbp": {"source": 0.61, "target": 0.89, "chang... | bbbp+drd2+qed | CN1CCC(c2cc3c(-c4nc(NCc5ccc(OCC(=O)O)cc5)ccc4Cl)ccnc3[nH]2)CC1 | CN1CCC(c2cc3c(-c4nc(NCC5CCOCC5)ccc4Cl)ccnc3[nH]2)CC1 | {
"plogp": {
"source": 2.37,
"target": 2.05,
"change": -0.32
},
"qed": {
"source": 0.3,
"target": 0.59,
"change": 0.29
},
"drd2": {
"source": 0.42,
"target": 0.79,
"change": 0.37
},
"bbbp": {
"source": 0.61,
"target": 0.89,
"change": 0.28
},
"mutagenicit... | 2 | train | seen | CN1CCC(c2cc3c(-c4nc(NCC5CCOCC5)ccc4Cl)ccnc3[nH]2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:deaa0ffad5a594c8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C(=NC)NC#N)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a v... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)F)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCN(C(=NC)NC#N)CC3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.33, "target": 0.84, "change": 1.17}, "qed": {"source": 0.18, "target": 0.55, "change": 0.37}, "drd2": {"source": 0.02, "target": 0.46, "change": 0.44}, "bbbp": {"source": 0.15, "target": 0.76, "c... | bbbp+drd2+qed | CCc1ncnc(-c2ccc(C(=O)N3CCN(C(=NC)NC#N)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)F)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.33,
"target": 0.84,
"change": 1.17
},
"qed": {
"source": 0.18,
"target": 0.55,
"change": 0.37
},
"drd2": {
"source": 0.02,
"target": 0.46,
"change": 0.44
},
"bbbp": {
"source": 0.15,
"target": 0.76,
"change": 0.61
},
"mutagenici... | 5 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)F)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+qed |
mumoinstruct:train:7fa27bb9c4679fe8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccccc1N1CCN(CCn2c(=O)[nH]c3[nH]c(-c4ccc(OCCOc5ccccc5)cc4)cc3c2=O)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only cont... | <SMILES> COc1ccccc1N1CCN(CCn2c(=O)[nH]c3[nH]c(-c4ccccc4)cc3c2=O)CC1 </SMILES> | {"source_smiles": "COc1ccccc1N1CCN(CCn2c(=O)[nH]c3[nH]c(-c4ccc(OCCOc5ccccc5)cc4)cc3c2=O)CC1", "properties": {"plogp": {"source": 1.66, "target": 0.89, "change": -0.77}, "qed": {"source": 0.23, "target": 0.48, "change": 0.25}, "drd2": {"source": 0.07, "target": 0.31, "change": 0.24}, "bbbp": {"source": 0.58, "target": 0... | bbbp+drd2+qed | COc1ccccc1N1CCN(CCn2c(=O)[nH]c3[nH]c(-c4ccc(OCCOc5ccccc5)cc4)cc3c2=O)CC1 | COc1ccccc1N1CCN(CCn2c(=O)[nH]c3[nH]c(-c4ccccc4)cc3c2=O)CC1 | {
"plogp": {
"source": 1.66,
"target": 0.89,
"change": -0.77
},
"qed": {
"source": 0.23,
"target": 0.48,
"change": 0.25
},
"drd2": {
"source": 0.07,
"target": 0.31,
"change": 0.24
},
"bbbp": {
"source": 0.58,
"target": 0.81,
"change": 0.23
},
"mutagenici... | 2 | train | seen | COc1ccccc1N1CCN(CCn2c(=O)[nH]c3[nH]c(-c4ccccc4)cc3c2=O)CC1 | bbbp+drd2+qed |
mumoinstruct:train:51758f212c391505 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)c1F </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMI... | <SMILES> COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc3c2C(=O)CC3)n1 </SMILES> | {"source_smiles": "C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)c1F", "properties": {"plogp": {"source": 2.08, "target": 2.06, "change": -0.02}, "qed": {"source": 0.42, "target": 0.55, "change": 0.13}, "drd2": {"source": 0.31, "target": 0.74, "change": 0.43}, "bbbp": {"source": 0.45, "target": 0.73, "change": ... | bbbp+drd2+qed | C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)c1F | COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc3c2C(=O)CC3)n1 | {
"plogp": {
"source": 2.08,
"target": 2.06,
"change": -0.02
},
"qed": {
"source": 0.42,
"target": 0.55,
"change": 0.13
},
"drd2": {
"source": 0.31,
"target": 0.74,
"change": 0.43
},
"bbbp": {
"source": 0.45,
"target": 0.73,
"change": 0.28
},
"mutagenici... | 2 | train | seen | COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc3c2C(=O)CC3)n1 | bbbp+drd2+qed |
mumoinstruct:train:68e110ac30fcf804 | 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 </SMILES> | {"source_smiles": "Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NCC(N)=O", "properties": {"plogp": {"source": -1.51, "target": -0.6, "change": 0.91}, "qed": {"source": 0.53, "target": 0.78, "change": 0.25}, "drd2": {"source": 0.01, "target": 0.37, "change": 0.36}, "bbbp": {"source": 0.37, "target": 0.69, "change": 0.32}... | 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 | {
"plogp": {
"source": -1.51,
"target": -0.6,
"change": 0.91
},
"qed": {
"source": 0.53,
"target": 0.78,
"change": 0.25
},
"drd2": {
"source": 0.01,
"target": 0.37,
"change": 0.36
},
"bbbp": {
"source": 0.37,
"target": 0.69,
"change": 0.32
},
"mutagenici... | 4 | train | seen | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN | bbbp+drd2+qed |
mumoinstruct:train:7394545b27a46a0c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(CO)(CO)CO)CC3)c(F)cc2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILE... | <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN4CCC3CC4)c(F)cc2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(CO)(CO)CO)CC3)c(F)cc2c1=O", "properties": {"plogp": {"source": -1.49, "target": -3.68, "change": -2.19}, "qed": {"source": 0.48, "target": 0.9, "change": 0.42}, "drd2": {"source": 0.05, "target": 0.35, "change": 0.3}, "bbbp": {"source": 0.24, "target": 0.61, "change": 0.... | bbbp+drd2+qed | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(CO)(CO)CO)CC3)c(F)cc2c1=O | O=C(O)c1cn(C2CC2)c2cc(N3CCN4CCC3CC4)c(F)cc2c1=O | {
"plogp": {
"source": -1.49,
"target": -3.68,
"change": -2.19
},
"qed": {
"source": 0.48,
"target": 0.9,
"change": 0.42
},
"drd2": {
"source": 0.05,
"target": 0.35,
"change": 0.3
},
"bbbp": {
"source": 0.24,
"target": 0.61,
"change": 0.37
},
"mutagenici... | 0 | train | seen | O=C(O)c1cn(C2CC2)c2cc(N3CCN4CCC3CC4)c(F)cc2c1=O | bbbp+drd2+qed |
mumoinstruct:train:d364014faf81e754 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(CCNCC(O)COc2ccc3nc(O)ccc3c2)cc1OC </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES representati... | <SMILES> COc1ccc(CCNCC(O)COc2cccc(Br)c2)cc1OC </SMILES> | {"source_smiles": "COc1ccc(CCNCC(O)COc2ccc3nc(O)ccc3c2)cc1OC", "properties": {"plogp": {"source": 0.57, "target": 1.31, "change": 0.74}, "qed": {"source": 0.45, "target": 0.59, "change": 0.14}, "drd2": {"source": 0.02, "target": 0.28, "change": 0.26}, "bbbp": {"source": 0.27, "target": 0.53, "change": 0.26}, "mutagenic... | bbbp+drd2+qed | COc1ccc(CCNCC(O)COc2ccc3nc(O)ccc3c2)cc1OC | COc1ccc(CCNCC(O)COc2cccc(Br)c2)cc1OC | {
"plogp": {
"source": 0.57,
"target": 1.31,
"change": 0.74
},
"qed": {
"source": 0.45,
"target": 0.59,
"change": 0.14
},
"drd2": {
"source": 0.02,
"target": 0.28,
"change": 0.26
},
"bbbp": {
"source": 0.27,
"target": 0.53,
"change": 0.26
},
"mutagenicit... | 2 | train | seen | COc1ccc(CCNCC(O)COc2cccc(Br)c2)cc1OC | bbbp+drd2+qed |
mumoinstruct:train:08201c632b910bcc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(CCNCc1cn(-c2ccnc3cc(Cl)ccc23)nn1)CCNc1ccnc2cc(Cl)ccc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMI... | <SMILES> C#CCNCCN(C)CCNc1ccnc2cc(Cl)ccc12 </SMILES> | {"source_smiles": "CN(CCNCc1cn(-c2ccnc3cc(Cl)ccc23)nn1)CCNc1ccnc2cc(Cl)ccc12", "properties": {"plogp": {"source": 2.1, "target": 0.76, "change": -1.34}, "qed": {"source": 0.26, "target": 0.58, "change": 0.32}, "drd2": {"source": 0.06, "target": 0.3, "change": 0.24}, "bbbp": {"source": 0.71, "target": 0.94, "change": 0.... | bbbp+drd2+qed | CN(CCNCc1cn(-c2ccnc3cc(Cl)ccc23)nn1)CCNc1ccnc2cc(Cl)ccc12 | C#CCNCCN(C)CCNc1ccnc2cc(Cl)ccc12 | {
"plogp": {
"source": 2.1,
"target": 0.76,
"change": -1.34
},
"qed": {
"source": 0.26,
"target": 0.58,
"change": 0.32
},
"drd2": {
"source": 0.06,
"target": 0.3,
"change": 0.24
},
"bbbp": {
"source": 0.71,
"target": 0.94,
"change": 0.23
},
"mutagenicity... | 1 | train | seen | C#CCNCCN(C)CCNc1ccnc2cc(Cl)ccc12 | bbbp+drd2+qed |
mumoinstruct:train:6d2f8121cd9429f6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)CC2CCC1N2C(=O)NCc1ccc(Br)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a vali... | <SMILES> COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)CC2CCC1N2C </SMILES> | {"source_smiles": "COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)CC2CCC1N2C(=O)NCc1ccc(Br)cc1", "properties": {"plogp": {"source": 1.7, "target": 0.53, "change": -1.17}, "qed": {"source": 0.34, "target": 0.73, "change": 0.39}, "drd2": {"source": 0.02, "target": 0.23, "change": 0.21}, "bbbp": {"source": 0.64, "target": 0.97, "chang... | bbbp+drd2+qed | COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)CC2CCC1N2C(=O)NCc1ccc(Br)cc1 | COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)CC2CCC1N2C | {
"plogp": {
"source": 1.7,
"target": 0.53,
"change": -1.17
},
"qed": {
"source": 0.34,
"target": 0.73,
"change": 0.39
},
"drd2": {
"source": 0.02,
"target": 0.23,
"change": 0.21
},
"bbbp": {
"source": 0.64,
"target": 0.97,
"change": 0.33
},
"mutagenicit... | 5 | train | seen | COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)CC2CCC1N2C | bbbp+drd2+qed |
mumoinstruct:train:d9e15a2077b4515d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2nc3cc(Cl)ccc3c(NCCOCCOCCNc3c4ccc(Cl)cc4nc4ccc(OC)cc34)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a ... | <SMILES> COc1ccc2nc3cc(Cl)ccc3c(NCCCN3CCNCC3)c2c1 </SMILES> | {"source_smiles": "COc1ccc2nc3cc(Cl)ccc3c(NCCOCCOCCNc3c4ccc(Cl)cc4nc4ccc(OC)cc34)c2c1", "properties": {"plogp": {"source": 4.33, "target": 1.99, "change": -2.34}, "qed": {"source": 0.1, "target": 0.5, "change": 0.4}, "drd2": {"source": 0.03, "target": 0.81, "change": 0.78}, "bbbp": {"source": 0.3, "target": 0.95, "chan... | bbbp+drd2+qed | COc1ccc2nc3cc(Cl)ccc3c(NCCOCCOCCNc3c4ccc(Cl)cc4nc4ccc(OC)cc34)c2c1 | COc1ccc2nc3cc(Cl)ccc3c(NCCCN3CCNCC3)c2c1 | {
"plogp": {
"source": 4.33,
"target": 1.99,
"change": -2.34
},
"qed": {
"source": 0.1,
"target": 0.5,
"change": 0.4
},
"drd2": {
"source": 0.03,
"target": 0.81,
"change": 0.78
},
"bbbp": {
"source": 0.3,
"target": 0.95,
"change": 0.65
},
"mutagenicity":... | 5 | train | seen | COc1ccc2nc3cc(Cl)ccc3c(NCCCN3CCNCC3)c2c1 | bbbp+drd2+qed |
mumoinstruct:train:f8a8a1e3260cc9fb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1c(Nc2c(C#N)cncc2C=CCCN2CCN(S(=O)(=O)c3ccccc3)CC2)ccc2[nH]ccc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a v... | <SMILES> Cc1c(Nc2c(C#N)cncc2C=CCCN2CCC(CN)CC2)ccc2[nH]ccc12 </SMILES> | {"source_smiles": "Cc1c(Nc2c(C#N)cncc2C=CCCN2CCN(S(=O)(=O)c3ccccc3)CC2)ccc2[nH]ccc12", "properties": {"plogp": {"source": 2.07, "target": 1.74, "change": -0.33}, "qed": {"source": 0.34, "target": 0.53, "change": 0.19}, "drd2": {"source": 0.15, "target": 0.45, "change": 0.3}, "bbbp": {"source": 0.56, "target": 0.91, "ch... | bbbp+drd2+qed | Cc1c(Nc2c(C#N)cncc2C=CCCN2CCN(S(=O)(=O)c3ccccc3)CC2)ccc2[nH]ccc12 | Cc1c(Nc2c(C#N)cncc2C=CCCN2CCC(CN)CC2)ccc2[nH]ccc12 | {
"plogp": {
"source": 2.07,
"target": 1.74,
"change": -0.33
},
"qed": {
"source": 0.34,
"target": 0.53,
"change": 0.19
},
"drd2": {
"source": 0.15,
"target": 0.45,
"change": 0.3
},
"bbbp": {
"source": 0.56,
"target": 0.91,
"change": 0.35
},
"mutagenicit... | 2 | train | seen | Cc1c(Nc2c(C#N)cncc2C=CCCN2CCC(CN)CC2)ccc2[nH]ccc12 | bbbp+drd2+qed |
mumoinstruct:train:7a6e9a2bf8b65a08 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CCC(=O)c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCC4)NCCO </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SM... | <SMILES> CN1CCN(CC(=O)c2ccc3[nH]c4c5c(c6c(c4c3c2)C(=O)NC6=O)CCC5)CC1 </SMILES> | {"source_smiles": "O=C(CCC(=O)c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCC4)NCCO", "properties": {"plogp": {"source": -0.01, "target": 0.28, "change": 0.29}, "qed": {"source": 0.36, "target": 0.5, "change": 0.14}, "drd2": {"source": 0.02, "target": 0.23, "change": 0.21}, "bbbp": {"source": 0.57, "target": 0.87, "change": ... | bbbp+drd2+qed | O=C(CCC(=O)c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCC4)NCCO | CN1CCN(CC(=O)c2ccc3[nH]c4c5c(c6c(c4c3c2)C(=O)NC6=O)CCC5)CC1 | {
"plogp": {
"source": -0.01,
"target": 0.28,
"change": 0.29
},
"qed": {
"source": 0.36,
"target": 0.5,
"change": 0.14
},
"drd2": {
"source": 0.02,
"target": 0.23,
"change": 0.21
},
"bbbp": {
"source": 0.57,
"target": 0.87,
"change": 0.3
},
"mutagenicity... | 5 | train | seen | CN1CCN(CC(=O)c2ccc3[nH]c4c5c(c6c(c4c3c2)C(=O)NC6=O)CCC5)CC1 | bbbp+drd2+qed |
mumoinstruct:train:d729ba58f8c153f0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cn(C2CCCN(Cc3ccc(C(=O)O)c(Oc4cccc(Cl)c4)c3F)C2)c(=O)[nH]c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a val... | <SMILES> Cc1cn(C2CCCN(Cc3cccc(Oc4cccc(Cl)c4)c3)C2)c(=O)[nH]c1=O </SMILES> | {"source_smiles": "Cc1cn(C2CCCN(Cc3ccc(C(=O)O)c(Oc4cccc(Cl)c4)c3F)C2)c(=O)[nH]c1=O", "properties": {"plogp": {"source": 1.18, "target": 1.72, "change": 0.54}, "qed": {"source": 0.54, "target": 0.67, "change": 0.13}, "drd2": {"source": 0.2, "target": 0.69, "change": 0.49}, "bbbp": {"source": 0.56, "target": 0.79, "chang... | bbbp+drd2+qed | Cc1cn(C2CCCN(Cc3ccc(C(=O)O)c(Oc4cccc(Cl)c4)c3F)C2)c(=O)[nH]c1=O | Cc1cn(C2CCCN(Cc3cccc(Oc4cccc(Cl)c4)c3)C2)c(=O)[nH]c1=O | {
"plogp": {
"source": 1.18,
"target": 1.72,
"change": 0.54
},
"qed": {
"source": 0.54,
"target": 0.67,
"change": 0.13
},
"drd2": {
"source": 0.2,
"target": 0.69,
"change": 0.49
},
"bbbp": {
"source": 0.56,
"target": 0.79,
"change": 0.23
},
"mutagenicity... | 1 | train | seen | Cc1cn(C2CCCN(Cc3cccc(Oc4cccc(Cl)c4)c3)C2)c(=O)[nH]c1=O | bbbp+drd2+qed |
mumoinstruct:train:2f188deb99990a3b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CCc1ccccc1)c1cc(F)ccc1OCC(O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a v... | <SMILES> COc1ccccc1N1CCN(CC(O)COc2ccc(F)cc2C(=O)CCc2ccccc2)CC1 </SMILES> | {"source_smiles": "O=C(CCc1ccccc1)c1cc(F)ccc1OCC(O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1", "properties": {"plogp": {"source": 1.66, "target": 1.84, "change": 0.18}, "qed": {"source": 0.24, "target": 0.4, "change": 0.16}, "drd2": {"source": 0.38, "target": 0.94, "change": 0.56}, "bbbp": {"source": 0.36, "target": 0.69, "cha... | bbbp+drd2+qed | O=C(CCc1ccccc1)c1cc(F)ccc1OCC(O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 | COc1ccccc1N1CCN(CC(O)COc2ccc(F)cc2C(=O)CCc2ccccc2)CC1 | {
"plogp": {
"source": 1.66,
"target": 1.84,
"change": 0.18
},
"qed": {
"source": 0.24,
"target": 0.4,
"change": 0.16
},
"drd2": {
"source": 0.38,
"target": 0.94,
"change": 0.56
},
"bbbp": {
"source": 0.36,
"target": 0.69,
"change": 0.33
},
"mutagenicity... | 0 | train | seen | COc1ccccc1N1CCN(CC(O)COc2ccc(F)cc2C(=O)CCc2ccccc2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:31c4cdfbac688eb0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(Cc1ccccc1)Cc1ccc(C(=O)Nc2cc(-c3ccccc3)ccc2O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES rep... | <SMILES> CN1CCC(CN(C)Cc2ccc(C(=O)Nc3cc(-c4ccccc4)ccc3O)cc2)CC1 </SMILES> | {"source_smiles": "CN(Cc1ccccc1)Cc1ccc(C(=O)Nc2cc(-c3ccccc3)ccc2O)cc1", "properties": {"plogp": {"source": 3.99, "target": 3.07, "change": -0.92}, "qed": {"source": 0.36, "target": 0.5, "change": 0.14}, "drd2": {"source": 0.02, "target": 0.54, "change": 0.52}, "bbbp": {"source": 0.61, "target": 0.91, "change": 0.3}, "m... | bbbp+drd2+qed | CN(Cc1ccccc1)Cc1ccc(C(=O)Nc2cc(-c3ccccc3)ccc2O)cc1 | CN1CCC(CN(C)Cc2ccc(C(=O)Nc3cc(-c4ccccc4)ccc3O)cc2)CC1 | {
"plogp": {
"source": 3.99,
"target": 3.07,
"change": -0.92
},
"qed": {
"source": 0.36,
"target": 0.5,
"change": 0.14
},
"drd2": {
"source": 0.02,
"target": 0.54,
"change": 0.52
},
"bbbp": {
"source": 0.61,
"target": 0.91,
"change": 0.3
},
"mutagenicity... | 4 | train | seen | CN1CCC(CN(C)Cc2ccc(C(=O)Nc3cc(-c4ccccc4)ccc3O)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> NCCc1c[nH]c2ccc(Cl)cc12 </SMILES> | {"source_smiles": "NCCc1c[nH]c2ccc(OCCOc3ccc4[nH]cc(CCN)c4c3)cc12", "properties": {"plogp": {"source": 1.4, "target": 1.35, "change": -0.05}, "qed": {"source": 0.34, "target": 0.76, "change": 0.42}, "drd2": {"source": 0.18, "target": 0.85, "change": 0.67}, "bbbp": {"source": 0.47, "target": 0.96, "change": 0.49}, "muta... | bbbp+drd2+qed | NCCc1c[nH]c2ccc(OCCOc3ccc4[nH]cc(CCN)c4c3)cc12 | NCCc1c[nH]c2ccc(Cl)cc12 | {
"plogp": {
"source": 1.4,
"target": 1.35,
"change": -0.05
},
"qed": {
"source": 0.34,
"target": 0.76,
"change": 0.42
},
"drd2": {
"source": 0.18,
"target": 0.85,
"change": 0.67
},
"bbbp": {
"source": 0.47,
"target": 0.96,
"change": 0.49
},
"mutagenicit... | 1 | train | seen | NCCc1c[nH]c2ccc(Cl)cc12 | bbbp+drd2+qed |
mumoinstruct:train:7536ede6afdc8aa8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccccc1-n1nc2c(c1C(C)C)C(c1ccc(Cl)cc1C)N(c1cccc(Cl)c1F)C2=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a vali... | <SMILES> Cc1cc(Cl)ccc1C1c2c(nn(CCN(C)C)c2C(C)C)C(=O)N1c1cccc(Cl)c1F </SMILES> | {"source_smiles": "COc1ccccc1-n1nc2c(c1C(C)C)C(c1ccc(Cl)cc1C)N(c1cccc(Cl)c1F)C2=O", "properties": {"plogp": {"source": 3.42, "target": 2.26, "change": -1.16}, "qed": {"source": 0.27, "target": 0.42, "change": 0.15}, "drd2": {"source": 0.03, "target": 0.29, "change": 0.26}, "bbbp": {"source": 0.7, "target": 0.97, "chang... | bbbp+drd2+qed | COc1ccccc1-n1nc2c(c1C(C)C)C(c1ccc(Cl)cc1C)N(c1cccc(Cl)c1F)C2=O | Cc1cc(Cl)ccc1C1c2c(nn(CCN(C)C)c2C(C)C)C(=O)N1c1cccc(Cl)c1F | {
"plogp": {
"source": 3.42,
"target": 2.26,
"change": -1.16
},
"qed": {
"source": 0.27,
"target": 0.42,
"change": 0.15
},
"drd2": {
"source": 0.03,
"target": 0.29,
"change": 0.26
},
"bbbp": {
"source": 0.7,
"target": 0.97,
"change": 0.27
},
"mutagenicit... | 2 | train | seen | Cc1cc(Cl)ccc1C1c2c(nn(CCN(C)C)c2C(C)C)C(=O)N1c1cccc(Cl)c1F | bbbp+drd2+qed |
mumoinstruct:train:bbca5f42ab0119ce | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCc1ccc(Cl)cc1)c1ccc(CN2CCCN(Cc3cccc(O)c3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES ... | <SMILES> CC(C)CCN1CCCN(Cc2ccc(C(=O)NCc3ccc(Cl)cc3)cc2)CC1 </SMILES> | {"source_smiles": "O=C(NCc1ccc(Cl)cc1)c1ccc(CN2CCCN(Cc3cccc(O)c3)CC2)cc1", "properties": {"plogp": {"source": -0.5, "target": -0.33, "change": 0.17}, "qed": {"source": 0.53, "target": 0.66, "change": 0.13}, "drd2": {"source": 0.3, "target": 0.72, "change": 0.42}, "bbbp": {"source": 0.6, "target": 0.89, "change": 0.29},... | bbbp+drd2+qed | O=C(NCc1ccc(Cl)cc1)c1ccc(CN2CCCN(Cc3cccc(O)c3)CC2)cc1 | CC(C)CCN1CCCN(Cc2ccc(C(=O)NCc3ccc(Cl)cc3)cc2)CC1 | {
"plogp": {
"source": -0.5,
"target": -0.33,
"change": 0.17
},
"qed": {
"source": 0.53,
"target": 0.66,
"change": 0.13
},
"drd2": {
"source": 0.3,
"target": 0.72,
"change": 0.42
},
"bbbp": {
"source": 0.6,
"target": 0.89,
"change": 0.29
},
"mutagenicity... | 4 | train | seen | CC(C)CCN1CCCN(Cc2ccc(C(=O)NCc3ccc(Cl)cc3)cc2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:ad97632c98343c43 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCc2cc(OCCOCCOc3cc4c5c(c3)-c3c(ccc(O)c3O)CC5N(C)CC4)cc3c2C1Cc1ccc(O)c(O)c1-3 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should on... | <SMILES> CN1CCc2cc(OCCCF)cc3c2C1Cc1ccc(O)c(O)c1-3 </SMILES> | {"source_smiles": "CN1CCc2cc(OCCOCCOc3cc4c5c(c3)-c3c(ccc(O)c3O)CC5N(C)CC4)cc3c2C1Cc1ccc(O)c(O)c1-3", "properties": {"plogp": {"source": -19.97, "target": -20.26, "change": -0.29}, "qed": {"source": 0.15, "target": 0.66, "change": 0.51}, "drd2": {"source": 0.04, "target": 0.91, "change": 0.87}, "bbbp": {"source": 0.38, ... | bbbp+drd2+qed | CN1CCc2cc(OCCOCCOc3cc4c5c(c3)-c3c(ccc(O)c3O)CC5N(C)CC4)cc3c2C1Cc1ccc(O)c(O)c1-3 | CN1CCc2cc(OCCCF)cc3c2C1Cc1ccc(O)c(O)c1-3 | {
"plogp": {
"source": -19.97,
"target": -20.26,
"change": -0.29
},
"qed": {
"source": 0.15,
"target": 0.66,
"change": 0.51
},
"drd2": {
"source": 0.04,
"target": 0.91,
"change": 0.87
},
"bbbp": {
"source": 0.38,
"target": 0.98,
"change": 0.6
},
"mutagen... | 1 | train | seen | CN1CCc2cc(OCCCF)cc3c2C1Cc1ccc(O)c(O)c1-3 | bbbp+drd2+qed |
mumoinstruct:train:b83cad59aaded741 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(OC6OC(C(=O)O)C(O)C(O)C6O)c4OC2C(O)C=CC3C1C5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid S... | <SMILES> Cc1ccc2c3c1OC1C(O)C=CC4C(C2)N(C)CCC341 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(OC6OC(C(=O)O)C(O)C(O)C6O)c4OC2C(O)C=CC3C1C5", "properties": {"plogp": {"source": -30.29, "target": -27.41, "change": 2.88}, "qed": {"source": 0.35, "target": 0.74, "change": 0.39}, "drd2": {"source": 0.02, "target": 0.36, "change": 0.34}, "bbbp": {"source": 0.51, "target": 0.99, "chan... | bbbp+drd2+qed | CN1CCC23c4c5ccc(OC6OC(C(=O)O)C(O)C(O)C6O)c4OC2C(O)C=CC3C1C5 | Cc1ccc2c3c1OC1C(O)C=CC4C(C2)N(C)CCC341 | {
"plogp": {
"source": -30.29,
"target": -27.41,
"change": 2.88
},
"qed": {
"source": 0.35,
"target": 0.74,
"change": 0.39
},
"drd2": {
"source": 0.02,
"target": 0.36,
"change": 0.34
},
"bbbp": {
"source": 0.51,
"target": 0.99,
"change": 0.48
},
"mutagen... | 5 | train | seen | Cc1ccc2c3c1OC1C(O)C=CC4C(C2)N(C)CCC341 | bbbp+drd2+qed |
mumoinstruct:train:9832d4cc5eb39eae | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NCc1ccc(CNCc2cccc(-c3cccc(-c4nc5ccccc5[nH]4)c3)c2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES ... | <SMILES> CN(C)CCNCc1ccc(-c2cccc(-c3nc4ccccc4[nH]3)c2)cc1 </SMILES> | {"source_smiles": "NCc1ccc(CNCc2cccc(-c3cccc(-c4nc5ccccc5[nH]4)c3)c2)cc1", "properties": {"plogp": {"source": 3.49, "target": 2.81, "change": -0.68}, "qed": {"source": 0.32, "target": 0.47, "change": 0.15}, "drd2": {"source": 0.03, "target": 0.26, "change": 0.23}, "bbbp": {"source": 0.56, "target": 0.94, "change": 0.38... | bbbp+drd2+qed | NCc1ccc(CNCc2cccc(-c3cccc(-c4nc5ccccc5[nH]4)c3)c2)cc1 | CN(C)CCNCc1ccc(-c2cccc(-c3nc4ccccc4[nH]3)c2)cc1 | {
"plogp": {
"source": 3.49,
"target": 2.81,
"change": -0.68
},
"qed": {
"source": 0.32,
"target": 0.47,
"change": 0.15
},
"drd2": {
"source": 0.03,
"target": 0.26,
"change": 0.23
},
"bbbp": {
"source": 0.56,
"target": 0.94,
"change": 0.38
},
"mutagenici... | 0 | train | seen | CN(C)CCNCc1ccc(-c2cccc(-c3nc4ccccc4[nH]3)c2)cc1 | bbbp+drd2+qed |
mumoinstruct:train:38a147b6f415b16c | 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)CCc3ccccc3)CC2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contai... | <SMILES> C=CCN1CCN(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)CCc3ccccc3)CC2)n1", "properties": {"plogp": {"source": 2.57, "target": 1.9, "change": -0.67}, "qed": {"source": 0.21, "target": 0.34, "change": 0.13}, "drd2": {"source": 0.03, "target": 0.59, "change": 0.56}, "bbbp": {"source": 0.36, "target": 0.67... | bbbp+drd2+qed | CN(CCCc1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(N2CCN(C(=O)CCc3ccccc3)CC2)n1 | C=CCN1CCN(c2nc(NCCc3ccc(O)cc3)nc(N(C)CCCc3ccc(Cl)cc3)n2)CC1 | {
"plogp": {
"source": 2.57,
"target": 1.9,
"change": -0.67
},
"qed": {
"source": 0.21,
"target": 0.34,
"change": 0.13
},
"drd2": {
"source": 0.03,
"target": 0.59,
"change": 0.56
},
"bbbp": {
"source": 0.36,
"target": 0.67,
"change": 0.31
},
"mutagenicit... | 0 | train | seen | C=CCN1CCN(c2nc(NCCc3ccc(O)cc3)nc(N(C)CCCc3ccc(Cl)cc3)n2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:35a84eeabb308019 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC(c2cc3c(-c4nc(NCc5ccc(S(N)(=O)=O)cc5)ccc4Cl)ccnc3[nH]2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a va... | <SMILES> CN1CCC(c2cc3c(-c4nc(NCC5CCOCC5)ccc4Cl)ccnc3[nH]2)CC1 </SMILES> | {"source_smiles": "CN1CCC(c2cc3c(-c4nc(NCc5ccc(S(N)(=O)=O)cc5)ccc4Cl)ccnc3[nH]2)CC1", "properties": {"plogp": {"source": 1.77, "target": 2.05, "change": 0.28}, "qed": {"source": 0.35, "target": 0.59, "change": 0.24}, "drd2": {"source": 0.43, "target": 0.79, "change": 0.36}, "bbbp": {"source": 0.65, "target": 0.89, "cha... | bbbp+drd2+qed | CN1CCC(c2cc3c(-c4nc(NCc5ccc(S(N)(=O)=O)cc5)ccc4Cl)ccnc3[nH]2)CC1 | CN1CCC(c2cc3c(-c4nc(NCC5CCOCC5)ccc4Cl)ccnc3[nH]2)CC1 | {
"plogp": {
"source": 1.77,
"target": 2.05,
"change": 0.28
},
"qed": {
"source": 0.35,
"target": 0.59,
"change": 0.24
},
"drd2": {
"source": 0.43,
"target": 0.79,
"change": 0.36
},
"bbbp": {
"source": 0.65,
"target": 0.89,
"change": 0.24
},
"mutagenicit... | 0 | train | seen | CN1CCC(c2cc3c(-c4nc(NCC5CCOCC5)ccc4Cl)ccnc3[nH]2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:18a992b21cc25aa7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1c2ccccc2C(=O)c2c1ccc1nc(CCN3CCN(c4ccccn4)CC3)[nH]c21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMIL... | <SMILES> c1ccc(N2CCN(CCc3nc4ccccc4[nH]3)CC2)nc1 </SMILES> | {"source_smiles": "O=C1c2ccccc2C(=O)c2c1ccc1nc(CCN3CCN(c4ccccn4)CC3)[nH]c21", "properties": {"plogp": {"source": 1.2, "target": 1.27, "change": 0.07}, "qed": {"source": 0.47, "target": 0.8, "change": 0.33}, "drd2": {"source": 0.09, "target": 0.43, "change": 0.34}, "bbbp": {"source": 0.75, "target": 0.97, "change": 0.22... | bbbp+drd2+qed | O=C1c2ccccc2C(=O)c2c1ccc1nc(CCN3CCN(c4ccccn4)CC3)[nH]c21 | c1ccc(N2CCN(CCc3nc4ccccc4[nH]3)CC2)nc1 | {
"plogp": {
"source": 1.2,
"target": 1.27,
"change": 0.07
},
"qed": {
"source": 0.47,
"target": 0.8,
"change": 0.33
},
"drd2": {
"source": 0.09,
"target": 0.43,
"change": 0.34
},
"bbbp": {
"source": 0.75,
"target": 0.97,
"change": 0.22
},
"mutagenicity"... | 4 | train | seen | c1ccc(N2CCN(CCc3nc4ccccc4[nH]3)CC2)nc1 | bbbp+drd2+qed |
mumoinstruct:train:5b63c018c02e579f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCc1ccc(CN(Cc2nc3ccccc3[nH]2)C2CCCc3cccnc32)cc1)c1ccccn1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid ... | <SMILES> NCCCN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21 </SMILES> | {"source_smiles": "O=C(NCc1ccc(CN(Cc2nc3ccccc3[nH]2)C2CCCc3cccnc32)cc1)c1ccccn1", "properties": {"plogp": {"source": 2.21, "target": 0.78, "change": -1.43}, "qed": {"source": 0.3, "target": 0.73, "change": 0.43}, "drd2": {"source": 0.03, "target": 0.44, "change": 0.41}, "bbbp": {"source": 0.67, "target": 0.93, "change"... | bbbp+drd2+qed | O=C(NCc1ccc(CN(Cc2nc3ccccc3[nH]2)C2CCCc3cccnc32)cc1)c1ccccn1 | NCCCN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21 | {
"plogp": {
"source": 2.21,
"target": 0.78,
"change": -1.43
},
"qed": {
"source": 0.3,
"target": 0.73,
"change": 0.43
},
"drd2": {
"source": 0.03,
"target": 0.44,
"change": 0.41
},
"bbbp": {
"source": 0.67,
"target": 0.93,
"change": 0.26
},
"mutagenicit... | 5 | train | seen | NCCCN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21 | bbbp+drd2+qed |
mumoinstruct:train:2f197cb70fd5f443 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1cnc(N2CCOCC2)cn1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid S... | <SMILES> O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)C1CCCO1 </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1cnc(N2CCOCC2)cn1", "properties": {"plogp": {"source": 0.14, "target": 0.01, "change": -0.13}, "qed": {"source": 0.59, "target": 0.75, "change": 0.16}, "drd2": {"source": 0.3, "target": 0.55, "change": 0.25}, "bbbp": {"source": 0.68, "target": 0.93, "change":... | bbbp+drd2+qed | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1cnc(N2CCOCC2)cn1 | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)C1CCCO1 | {
"plogp": {
"source": 0.14,
"target": 0.01,
"change": -0.13
},
"qed": {
"source": 0.59,
"target": 0.75,
"change": 0.16
},
"drd2": {
"source": 0.3,
"target": 0.55,
"change": 0.25
},
"bbbp": {
"source": 0.68,
"target": 0.93,
"change": 0.25
},
"mutagenicit... | 1 | train | seen | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)C1CCCO1 | bbbp+drd2+qed |
mumoinstruct:train:078be3608f5875cf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(CCNC(=O)c1c(Cl)cncc1Cl)N1CCC(N(Cc2ccccc2)c2ccc(Oc3ccc(C(=O)O)cc3)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only c... | <SMILES> CC(CCNC(=O)c1c(Cl)cncc1Cl)N1CCC(N(Cc2ccccc2)c2ccc(OC(F)(F)F)cc2)CC1 </SMILES> | {"source_smiles": "CC(CCNC(=O)c1c(Cl)cncc1Cl)N1CCC(N(Cc2ccccc2)c2ccc(Oc3ccc(C(=O)O)cc3)cc2)CC1", "properties": {"plogp": {"source": 3.55, "target": 3.14, "change": -0.41}, "qed": {"source": 0.16, "target": 0.27, "change": 0.11}, "drd2": {"source": 0.1, "target": 0.34, "change": 0.24}, "bbbp": {"source": 0.33, "target":... | bbbp+drd2+qed | CC(CCNC(=O)c1c(Cl)cncc1Cl)N1CCC(N(Cc2ccccc2)c2ccc(Oc3ccc(C(=O)O)cc3)cc2)CC1 | CC(CCNC(=O)c1c(Cl)cncc1Cl)N1CCC(N(Cc2ccccc2)c2ccc(OC(F)(F)F)cc2)CC1 | {
"plogp": {
"source": 3.55,
"target": 3.14,
"change": -0.41
},
"qed": {
"source": 0.16,
"target": 0.27,
"change": 0.11
},
"drd2": {
"source": 0.1,
"target": 0.34,
"change": 0.24
},
"bbbp": {
"source": 0.33,
"target": 0.81,
"change": 0.48
},
"mutagenicit... | 5 | train | seen | CC(CCNC(=O)c1c(Cl)cncc1Cl)N1CCC(N(Cc2ccccc2)c2ccc(OC(F)(F)F)cc2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:7db40b2a7a54f9c8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNC(=O)CN1CCC2=C(C1)c1c(OCC(=O)O)cc(C(C)CCCc3ccc(F)cc3)cc1OC2(C)C </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a v... | <SMILES> CNC(=O)CN1CCC2=C(C1)c1ccc(C(C)CCCc3ccc(F)cc3)cc1OC2(C)C </SMILES> | {"source_smiles": "CNC(=O)CN1CCC2=C(C1)c1c(OCC(=O)O)cc(C(C)CCCc3ccc(F)cc3)cc1OC2(C)C", "properties": {"plogp": {"source": 1.32, "target": 1.9, "change": 0.58}, "qed": {"source": 0.46, "target": 0.62, "change": 0.16}, "drd2": {"source": 0.39, "target": 0.73, "change": 0.34}, "bbbp": {"source": 0.66, "target": 0.88, "cha... | bbbp+drd2+qed | CNC(=O)CN1CCC2=C(C1)c1c(OCC(=O)O)cc(C(C)CCCc3ccc(F)cc3)cc1OC2(C)C | CNC(=O)CN1CCC2=C(C1)c1ccc(C(C)CCCc3ccc(F)cc3)cc1OC2(C)C | {
"plogp": {
"source": 1.32,
"target": 1.9,
"change": 0.58
},
"qed": {
"source": 0.46,
"target": 0.62,
"change": 0.16
},
"drd2": {
"source": 0.39,
"target": 0.73,
"change": 0.34
},
"bbbp": {
"source": 0.66,
"target": 0.88,
"change": 0.22
},
"mutagenicity... | 4 | train | seen | CNC(=O)CN1CCC2=C(C1)c1ccc(C(C)CCCc3ccc(F)cc3)cc1OC2(C)C | bbbp+drd2+qed |
mumoinstruct:train:4b1bf48693107c09 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCn1cncn1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES representat... | <SMILES> COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCC1CCCN(C)C1 </SMILES> | {"source_smiles": "COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCn1cncn1", "properties": {"plogp": {"source": 1.85, "target": 2.11, "change": 0.26}, "qed": {"source": 0.49, "target": 0.6, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.27, "change": 0.26}, "bbbp": {"source": 0.65, "target": 0.97, "change": 0.32}, "mutagenic... | bbbp+drd2+qed | COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCn1cncn1 | COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCC1CCCN(C)C1 | {
"plogp": {
"source": 1.85,
"target": 2.11,
"change": 0.26
},
"qed": {
"source": 0.49,
"target": 0.6,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0.27,
"change": 0.26
},
"bbbp": {
"source": 0.65,
"target": 0.97,
"change": 0.32
},
"mutagenicity... | 2 | train | seen | COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCC1CCCN(C)C1 | bbbp+drd2+qed |
mumoinstruct:train:9a93b2df6168b066 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1cncc3cc(OC)c(OC)cc13)CC2 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SM... | <SMILES> COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1ccccn1)CC2 </SMILES> | {"source_smiles": "COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1cncc3cc(OC)c(OC)cc13)CC2", "properties": {"plogp": {"source": -2.07, "target": -2.5, "change": -0.43}, "qed": {"source": 0.39, "target": 0.65, "change": 0.26}, "drd2": {"source": 0.04, "target": 0.27, "change": 0.23}, "bbbp": {"source": 0.72, "target": 0.92, "change"... | bbbp+drd2+qed | COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1cncc3cc(OC)c(OC)cc13)CC2 | COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1ccccn1)CC2 | {
"plogp": {
"source": -2.07,
"target": -2.5,
"change": -0.43
},
"qed": {
"source": 0.39,
"target": 0.65,
"change": 0.26
},
"drd2": {
"source": 0.04,
"target": 0.27,
"change": 0.23
},
"bbbp": {
"source": 0.72,
"target": 0.92,
"change": 0.2
},
"mutagenici... | 4 | train | seen | COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1ccccn1)CC2 | bbbp+drd2+qed |
mumoinstruct:train:f9c7e461565accd0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCn4c(C)cnc4C3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCn4c(C)cnc4C3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": 0.71, "target": 1.15, "change": 0.44}, "qed": {"source": 0.45, "target": 0.57, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.46, "change": 0.45}, "bbbp": {"source": 0.57, "target": 0.84, "change... | bbbp+drd2+qed | CCc1ncnc(-c2ccc(C(=O)N3CCn4c(C)cnc4C3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": 0.71,
"target": 1.15,
"change": 0.44
},
"qed": {
"source": 0.45,
"target": 0.57,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0.46,
"change": 0.45
},
"bbbp": {
"source": 0.57,
"target": 0.84,
"change": 0.27
},
"mutagenicit... | 1 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+qed |
mumoinstruct:train:6e8492da298af288 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)c(OC2CCN(Cc3ccccc3C(=O)O)CC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should onl... | <SMILES> CC(C)(C)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)c(OC2CCN(CC3CC3)CC2)c1 </SMILES> | {"source_smiles": "CC(C)(C)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)c(OC2CCN(Cc3ccccc3C(=O)O)CC2)c1", "properties": {"plogp": {"source": 3.98, "target": 3.78, "change": -0.2}, "qed": {"source": 0.18, "target": 0.32, "change": 0.14}, "drd2": {"source": 0.05, "target": 0.26, "change": 0.21}, "bbbp": {"source": 0.26, "targe... | bbbp+drd2+qed | CC(C)(C)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)c(OC2CCN(Cc3ccccc3C(=O)O)CC2)c1 | CC(C)(C)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)c(OC2CCN(CC3CC3)CC2)c1 | {
"plogp": {
"source": 3.98,
"target": 3.78,
"change": -0.2
},
"qed": {
"source": 0.18,
"target": 0.32,
"change": 0.14
},
"drd2": {
"source": 0.05,
"target": 0.26,
"change": 0.21
},
"bbbp": {
"source": 0.26,
"target": 0.85,
"change": 0.59
},
"mutagenicit... | 0 | train | seen | CC(C)(C)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)c(OC2CCN(CC3CC3)CC2)c1 | bbbp+drd2+qed |
mumoinstruct:train:34952fb5eb13913c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Nc1ccc(-n2nccn2)nc1)N1CCC2(CC1)CN(Cc1cccc(Oc3ccc(Cl)cc3)c1)C2 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a v... | <SMILES> O=C(Nc1cccnc1)N1CC2(CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)C1 </SMILES> | {"source_smiles": "O=C(Nc1ccc(-n2nccn2)nc1)N1CCC2(CC1)CN(Cc1cccc(Oc3ccc(Cl)cc3)c1)C2", "properties": {"plogp": {"source": 1.91, "target": 2.73, "change": 0.82}, "qed": {"source": 0.37, "target": 0.53, "change": 0.16}, "drd2": {"source": 0.05, "target": 0.34, "change": 0.29}, "bbbp": {"source": 0.66, "target": 0.87, "ch... | bbbp+drd2+qed | O=C(Nc1ccc(-n2nccn2)nc1)N1CCC2(CC1)CN(Cc1cccc(Oc3ccc(Cl)cc3)c1)C2 | O=C(Nc1cccnc1)N1CC2(CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)C1 | {
"plogp": {
"source": 1.91,
"target": 2.73,
"change": 0.82
},
"qed": {
"source": 0.37,
"target": 0.53,
"change": 0.16
},
"drd2": {
"source": 0.05,
"target": 0.34,
"change": 0.29
},
"bbbp": {
"source": 0.66,
"target": 0.87,
"change": 0.21
},
"mutagenicit... | 0 | train | seen | O=C(Nc1cccnc1)N1CC2(CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)C1 | bbbp+drd2+qed |
mumoinstruct:train:2d9e5cf546d8ccb0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(Oc1c[nH]c(=O)c(C(=O)Nc2cnn(C3CCNCC3)c2)c1)c1c(Cl)ccc(F)c1Cl </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a vali... | <SMILES> CC(Oc1c[nH]c(=O)c(C(=O)NC2CCN(C)CC2)c1)c1c(Cl)ccc(F)c1Cl </SMILES> | {"source_smiles": "CC(Oc1c[nH]c(=O)c(C(=O)Nc2cnn(C3CCNCC3)c2)c1)c1c(Cl)ccc(F)c1Cl", "properties": {"plogp": {"source": 1.0, "target": 0.99, "change": -0.01}, "qed": {"source": 0.44, "target": 0.69, "change": 0.25}, "drd2": {"source": 0.07, "target": 0.62, "change": 0.55}, "bbbp": {"source": 0.49, "target": 0.83, "chang... | bbbp+drd2+qed | CC(Oc1c[nH]c(=O)c(C(=O)Nc2cnn(C3CCNCC3)c2)c1)c1c(Cl)ccc(F)c1Cl | CC(Oc1c[nH]c(=O)c(C(=O)NC2CCN(C)CC2)c1)c1c(Cl)ccc(F)c1Cl | {
"plogp": {
"source": 1,
"target": 0.99,
"change": -0.01
},
"qed": {
"source": 0.44,
"target": 0.69,
"change": 0.25
},
"drd2": {
"source": 0.07,
"target": 0.62,
"change": 0.55
},
"bbbp": {
"source": 0.49,
"target": 0.83,
"change": 0.34
},
"mutagenicity"... | 0 | train | seen | CC(Oc1c[nH]c(=O)c(C(=O)NC2CCN(C)CC2)c1)c1c(Cl)ccc(F)c1Cl | bbbp+drd2+qed |
mumoinstruct:train:1134c61142709108 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC12CCC3c4ccc(O)cc4CCC3C1CCC2(O)Cc1ccc(OCc2ccccc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES ... | <SMILES> CC12CCC3c4ccc(O)cc4CCC3C1CCC2(O)Cc1ccccc1Br </SMILES> | {"source_smiles": "CC12CCC3c4ccc(O)cc4CCC3C1CCC2(O)Cc1ccc(OCc2ccccc2)cc1", "properties": {"plogp": {"source": 2.43, "target": 1.71, "change": -0.72}, "qed": {"source": 0.43, "target": 0.6, "change": 0.17}, "drd2": {"source": 0.05, "target": 0.3, "change": 0.25}, "bbbp": {"source": 0.27, "target": 0.65, "change": 0.38},... | bbbp+drd2+qed | CC12CCC3c4ccc(O)cc4CCC3C1CCC2(O)Cc1ccc(OCc2ccccc2)cc1 | CC12CCC3c4ccc(O)cc4CCC3C1CCC2(O)Cc1ccccc1Br | {
"plogp": {
"source": 2.43,
"target": 1.71,
"change": -0.72
},
"qed": {
"source": 0.43,
"target": 0.6,
"change": 0.17
},
"drd2": {
"source": 0.05,
"target": 0.3,
"change": 0.25
},
"bbbp": {
"source": 0.27,
"target": 0.65,
"change": 0.38
},
"mutagenicity... | 4 | train | seen | CC12CCC3c4ccc(O)cc4CCC3C1CCC2(O)Cc1ccccc1Br | bbbp+drd2+qed |
mumoinstruct:train:451d8fd939758ed0 | 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(NCc4nc5cc(F)c(F)cc5[nH]4)CC3)c2c1 </SMILES> | {"source_smiles": "COc1ccc2nccc(C(O)CN3CCC(NCc4nc5c(OCc6ccccc6)cccc5[nH]4)CC3)c2c1", "properties": {"plogp": {"source": 1.89, "target": 0.96, "change": -0.93}, "qed": {"source": 0.23, "target": 0.38, "change": 0.15}, "drd2": {"source": 0.4, "target": 0.7, "change": 0.3}, "bbbp": {"source": 0.35, "target": 0.56, "change... | bbbp+drd2+qed | COc1ccc2nccc(C(O)CN3CCC(NCc4nc5c(OCc6ccccc6)cccc5[nH]4)CC3)c2c1 | COc1ccc2nccc(C(O)CN3CCC(NCc4nc5cc(F)c(F)cc5[nH]4)CC3)c2c1 | {
"plogp": {
"source": 1.89,
"target": 0.96,
"change": -0.93
},
"qed": {
"source": 0.23,
"target": 0.38,
"change": 0.15
},
"drd2": {
"source": 0.4,
"target": 0.7,
"change": 0.3
},
"bbbp": {
"source": 0.35,
"target": 0.56,
"change": 0.21
},
"mutagenicity"... | 4 | train | seen | COc1ccc2nccc(C(O)CN3CCC(NCc4nc5cc(F)c(F)cc5[nH]4)CC3)c2c1 | bbbp+drd2+qed |
mumoinstruct:train:39c6c64665eec3ab | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(Nc4ccc(OCCN)nc4)c3c2)cc(Cl)c1O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid... | <SMILES> COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(NCC4CCN(C)CC4)c3c2)cc(Cl)c1O </SMILES> | {"source_smiles": "COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(Nc4ccc(OCCN)nc4)c3c2)cc(Cl)c1O", "properties": {"plogp": {"source": 2.53, "target": 2.84, "change": 0.31}, "qed": {"source": 0.26, "target": 0.43, "change": 0.17}, "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(OCCN)nc4)c3c2)cc(Cl)c1O | COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(NCC4CCN(C)CC4)c3c2)cc(Cl)c1O | {
"plogp": {
"source": 2.53,
"target": 2.84,
"change": 0.31
},
"qed": {
"source": 0.26,
"target": 0.43,
"change": 0.17
},
"drd2": {
"source": 0.01,
"target": 0.26,
"change": 0.25
},
"bbbp": {
"source": 0.4,
"target": 0.93,
"change": 0.53
},
"mutagenicity... | 2 | train | seen | COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(NCC4CCN(C)CC4)c3c2)cc(Cl)c1O | bbbp+drd2+qed |
mumoinstruct:train:79b4ac6553e67a30 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)C(C)NC(=O)C1Cc2ccccc2CN1C(=O)C(N)Cc1c(C)cc(O)cc1C </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMIL... | <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN </SMILES> | {"source_smiles": "COC(=O)C(C)NC(=O)C1Cc2ccccc2CN1C(=O)C(N)Cc1c(C)cc(O)cc1C", "properties": {"plogp": {"source": -1.0, "target": -0.6, "change": 0.4}, "qed": {"source": 0.57, "target": 0.78, "change": 0.21}, "drd2": {"source": 0.01, "target": 0.37, "change": 0.36}, "bbbp": {"source": 0.22, "target": 0.69, "change": 0.4... | bbbp+drd2+qed | COC(=O)C(C)NC(=O)C1Cc2ccccc2CN1C(=O)C(N)Cc1c(C)cc(O)cc1C | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN | {
"plogp": {
"source": -1,
"target": -0.6,
"change": 0.4
},
"qed": {
"source": 0.57,
"target": 0.78,
"change": 0.21
},
"drd2": {
"source": 0.01,
"target": 0.37,
"change": 0.36
},
"bbbp": {
"source": 0.22,
"target": 0.69,
"change": 0.47
},
"mutagenicity":... | 0 | train | seen | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN | bbbp+drd2+qed |
mumoinstruct:train:5a9c90f744d48360 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#Cc1c(F)c(F)c(-c2cc(COCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)c2)c(F)c1F </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a v... | <SMILES> Nc1cccc(-c2cc(COCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)c2)c1 </SMILES> | {"source_smiles": "N#Cc1c(F)c(F)c(-c2cc(COCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)c2)c(F)c1F", "properties": {"plogp": {"source": 3.03, "target": 3.02, "change": -0.01}, "qed": {"source": 0.29, "target": 0.48, "change": 0.19}, "drd2": {"source": 0.11, "target": 0.32, "change": 0.21}, "bbbp": {"source": 0.66, "target": 0.91, "c... | bbbp+drd2+qed | N#Cc1c(F)c(F)c(-c2cc(COCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)c2)c(F)c1F | Nc1cccc(-c2cc(COCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)c2)c1 | {
"plogp": {
"source": 3.03,
"target": 3.02,
"change": -0.01
},
"qed": {
"source": 0.29,
"target": 0.48,
"change": 0.19
},
"drd2": {
"source": 0.11,
"target": 0.32,
"change": 0.21
},
"bbbp": {
"source": 0.66,
"target": 0.91,
"change": 0.25
},
"mutagenici... | 0 | train | seen | Nc1cccc(-c2cc(COCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)c2)c1 | bbbp+drd2+qed |
mumoinstruct:train:d05bef88c67fff27 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2nc(-c3ccc(CN4CCC(n5c(O)nc6ccccc65)CC4)cc3)c(-c3ccccc3)nc2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a... | <SMILES> Oc1nc2ccccc2n1C1CCN(Cc2ccccc2)CC1 </SMILES> | {"source_smiles": "COc1ccc2nc(-c3ccc(CN4CCC(n5c(O)nc6ccccc65)CC4)cc3)c(-c3ccccc3)nc2c1", "properties": {"plogp": {"source": 3.81, "target": 2.12, "change": -1.69}, "qed": {"source": 0.25, "target": 0.8, "change": 0.55}, "drd2": {"source": 0.05, "target": 0.98, "change": 0.93}, "bbbp": {"source": 0.64, "target": 0.99, "... | bbbp+drd2+qed | COc1ccc2nc(-c3ccc(CN4CCC(n5c(O)nc6ccccc65)CC4)cc3)c(-c3ccccc3)nc2c1 | Oc1nc2ccccc2n1C1CCN(Cc2ccccc2)CC1 | {
"plogp": {
"source": 3.81,
"target": 2.12,
"change": -1.69
},
"qed": {
"source": 0.25,
"target": 0.8,
"change": 0.55
},
"drd2": {
"source": 0.05,
"target": 0.98,
"change": 0.93
},
"bbbp": {
"source": 0.64,
"target": 0.99,
"change": 0.35
},
"mutagenicit... | 5 | train | seen | Oc1nc2ccccc2n1C1CCN(Cc2ccccc2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:06581059baf83b97 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(c4ccncc4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a va... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCN(c4ccncc4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": 1.54, "target": 1.43, "change": -0.11}, "qed": {"source": 0.4, "target": 0.53, "change": 0.13}, "drd2": {"source": 0.02, "target": 0.57, "change": 0.55}, "bbbp": {"source": 0.35, "target": 0.81, "cha... | bbbp+drd2+qed | CCc1ncnc(-c2ccc(C(=O)N3CCN(c4ccncc4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": 1.54,
"target": 1.43,
"change": -0.11
},
"qed": {
"source": 0.4,
"target": 0.53,
"change": 0.13
},
"drd2": {
"source": 0.02,
"target": 0.57,
"change": 0.55
},
"bbbp": {
"source": 0.35,
"target": 0.81,
"change": 0.46
},
"mutagenicit... | 1 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+qed |
mumoinstruct:train:d3f0404b0b476f87 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC1CN2CCC1CC2C(O)c1cc(-c2ccc(Oc3ccccc3)cc2)nc2ccc(OC)cc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SM... | <SMILES> CCC1CN2CCC1CC2C(O)c1cc(-c2cccc(F)c2)nc2ccc(OC)cc12 </SMILES> | {"source_smiles": "CCC1CN2CCC1CC2C(O)c1cc(-c2ccc(Oc3ccccc3)cc2)nc2ccc(OC)cc12", "properties": {"plogp": {"source": 1.64, "target": 0.45, "change": -1.19}, "qed": {"source": 0.3, "target": 0.62, "change": 0.32}, "drd2": {"source": 0.45, "target": 0.67, "change": 0.22}, "bbbp": {"source": 0.57, "target": 0.93, "change": ... | bbbp+drd2+qed | CCC1CN2CCC1CC2C(O)c1cc(-c2ccc(Oc3ccccc3)cc2)nc2ccc(OC)cc12 | CCC1CN2CCC1CC2C(O)c1cc(-c2cccc(F)c2)nc2ccc(OC)cc12 | {
"plogp": {
"source": 1.64,
"target": 0.45,
"change": -1.19
},
"qed": {
"source": 0.3,
"target": 0.62,
"change": 0.32
},
"drd2": {
"source": 0.45,
"target": 0.67,
"change": 0.22
},
"bbbp": {
"source": 0.57,
"target": 0.93,
"change": 0.36
},
"mutagenicit... | 2 | train | seen | CCC1CN2CCC1CC2C(O)c1cc(-c2cccc(F)c2)nc2ccc(OC)cc12 | bbbp+drd2+qed |
mumoinstruct:train:cac44b3357df64e5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(c4nnc(-c5ccc([N+](=O)[O-])cc5)o4)CC3)c(F)cc2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only ... | <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(C4CC4)CC3)c(F)cc2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cn(C2CC2)c2cc(N3CCN(c4nnc(-c5ccc([N+](=O)[O-])cc5)o4)CC3)c(F)cc2c1=O", "properties": {"plogp": {"source": 1.16, "target": 0.9, "change": -0.26}, "qed": {"source": 0.3, "target": 0.89, "change": 0.59}, "drd2": {"source": 0.01, "target": 0.47, "change": 0.46}, "bbbp": {"source": 0.17, "target":... | bbbp+drd2+qed | O=C(O)c1cn(C2CC2)c2cc(N3CCN(c4nnc(-c5ccc([N+](=O)[O-])cc5)o4)CC3)c(F)cc2c1=O | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C4CC4)CC3)c(F)cc2c1=O | {
"plogp": {
"source": 1.16,
"target": 0.9,
"change": -0.26
},
"qed": {
"source": 0.3,
"target": 0.89,
"change": 0.59
},
"drd2": {
"source": 0.01,
"target": 0.47,
"change": 0.46
},
"bbbp": {
"source": 0.17,
"target": 0.55,
"change": 0.38
},
"mutagenicity... | 1 | train | seen | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C4CC4)CC3)c(F)cc2c1=O | bbbp+drd2+qed |
mumoinstruct:train:1d456510cd2cb5ce | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> c1cc(CNCCc2ccncc2)cc(-c2cccc(-c3nc4ccccc4[nH]3)c2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES r... | <SMILES> CN(C)CCNCc1cccc(-c2cccc(-c3nc4ccccc4[nH]3)c2)c1 </SMILES> | {"source_smiles": "c1cc(CNCCc2ccncc2)cc(-c2cccc(-c3nc4ccccc4[nH]3)c2)c1", "properties": {"plogp": {"source": 3.44, "target": 2.76, "change": -0.68}, "qed": {"source": 0.35, "target": 0.47, "change": 0.12}, "drd2": {"source": 0.03, "target": 0.31, "change": 0.28}, "bbbp": {"source": 0.68, "target": 0.94, "change": 0.26}... | bbbp+drd2+qed | c1cc(CNCCc2ccncc2)cc(-c2cccc(-c3nc4ccccc4[nH]3)c2)c1 | CN(C)CCNCc1cccc(-c2cccc(-c3nc4ccccc4[nH]3)c2)c1 | {
"plogp": {
"source": 3.44,
"target": 2.76,
"change": -0.68
},
"qed": {
"source": 0.35,
"target": 0.47,
"change": 0.12
},
"drd2": {
"source": 0.03,
"target": 0.31,
"change": 0.28
},
"bbbp": {
"source": 0.68,
"target": 0.94,
"change": 0.26
},
"mutagenici... | 2 | train | seen | CN(C)CCNCc1cccc(-c2cccc(-c3nc4ccccc4[nH]3)c2)c1 | bbbp+drd2+qed |
mumoinstruct:train:aceedf4e598b357d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cccc(C2NC(=O)c3c(sc4c3CC[NH+](C)C4)N2)c1O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES represent... | <SMILES> Cc1cccc(C2NC(=O)c3c(sc4c3CCN(C)C4)N2)c1O </SMILES> | {"source_smiles": "Cc1cccc(C2NC(=O)c3c(sc4c3CC[NH+](C)C4)N2)c1O", "properties": {"plogp": {"source": -2.44, "target": 0.05, "change": 2.49}, "qed": {"source": 0.63, "target": 0.75, "change": 0.12}, "drd2": {"source": 0.07, "target": 0.28, "change": 0.21}, "bbbp": {"source": 0.55, "target": 0.9, "change": 0.35}, "mutage... | bbbp+drd2+qed | Cc1cccc(C2NC(=O)c3c(sc4c3CC[NH+](C)C4)N2)c1O | Cc1cccc(C2NC(=O)c3c(sc4c3CCN(C)C4)N2)c1O | {
"plogp": {
"source": -2.44,
"target": 0.05,
"change": 2.49
},
"qed": {
"source": 0.63,
"target": 0.75,
"change": 0.12
},
"drd2": {
"source": 0.07,
"target": 0.28,
"change": 0.21
},
"bbbp": {
"source": 0.55,
"target": 0.9,
"change": 0.35
},
"mutagenicit... | 1 | train | seen | Cc1cccc(C2NC(=O)c3c(sc4c3CCN(C)C4)N2)c1O | bbbp+drd2+qed |
mumoinstruct:train:2371bc13b6512c01 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(N2CCOCC2)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid S... | <SMILES> CS(=O)(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(N2CCOCC2)nc1", "properties": {"plogp": {"source": 0.71, "target": 0.08, "change": -0.63}, "qed": {"source": 0.6, "target": 0.77, "change": 0.17}, "drd2": {"source": 0.46, "target": 0.93, "change": 0.47}, "bbbp": {"source": 0.67, "target": 0.97, "change":... | bbbp+drd2+qed | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(N2CCOCC2)nc1 | CS(=O)(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | {
"plogp": {
"source": 0.71,
"target": 0.08,
"change": -0.63
},
"qed": {
"source": 0.6,
"target": 0.77,
"change": 0.17
},
"drd2": {
"source": 0.46,
"target": 0.93,
"change": 0.47
},
"bbbp": {
"source": 0.67,
"target": 0.97,
"change": 0.3
},
"mutagenicity... | 2 | train | seen | CS(=O)(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:e6f28883800060bb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(-c2cc(C(N)=O)c3[nH]c4cc(C(=O)N5CCN(C)CC5)ccc4c3c2)ccc1NC(=O)OC(C)(C)C </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only ... | <SMILES> CN1CCN(C(=O)c2ccc3c(c2)[nH]c2c(C(N)=O)cc(-c4ccc(Cl)c(Cl)c4)cc23)CC1 </SMILES> | {"source_smiles": "COc1cc(-c2cc(C(N)=O)c3[nH]c4cc(C(=O)N5CCN(C)CC5)ccc4c3c2)ccc1NC(=O)OC(C)(C)C", "properties": {"plogp": {"source": 2.29, "target": 2.55, "change": 0.26}, "qed": {"source": 0.32, "target": 0.44, "change": 0.12}, "drd2": {"source": 0.04, "target": 0.5, "change": 0.46}, "bbbp": {"source": 0.35, "target":... | bbbp+drd2+qed | COc1cc(-c2cc(C(N)=O)c3[nH]c4cc(C(=O)N5CCN(C)CC5)ccc4c3c2)ccc1NC(=O)OC(C)(C)C | CN1CCN(C(=O)c2ccc3c(c2)[nH]c2c(C(N)=O)cc(-c4ccc(Cl)c(Cl)c4)cc23)CC1 | {
"plogp": {
"source": 2.29,
"target": 2.55,
"change": 0.26
},
"qed": {
"source": 0.32,
"target": 0.44,
"change": 0.12
},
"drd2": {
"source": 0.04,
"target": 0.5,
"change": 0.46
},
"bbbp": {
"source": 0.35,
"target": 0.63,
"change": 0.28
},
"mutagenicity... | 5 | train | seen | CN1CCN(C(=O)c2ccc3c(c2)[nH]c2c(C(N)=O)cc(-c4ccc(Cl)c(Cl)c4)cc23)CC1 | bbbp+drd2+qed |
mumoinstruct:train:e725a500c2b02d81 | 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> CC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "N=C(N)NCCOCCOCCNC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -21.71, "target": -20.63, "change": 1.08}, "qed": {"source": 0.13, "target": 0.74, "change": 0.61}, "drd2": {"source": 0.04, "target": 0.43, "change": 0.39}, "bbbp": {"source": 0.48, "target": 0.9, "change... | bbbp+drd2+qed | N=C(N)NCCOCCOCCNC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | CC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -21.71,
"target": -20.63,
"change": 1.08
},
"qed": {
"source": 0.13,
"target": 0.74,
"change": 0.61
},
"drd2": {
"source": 0.04,
"target": 0.43,
"change": 0.39
},
"bbbp": {
"source": 0.48,
"target": 0.9,
"change": 0.42
},
"mutageni... | 1 | train | seen | CC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | bbbp+drd2+qed |
mumoinstruct:train:1bd2778b3e3940c6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(OCC(O)CN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILE... | <SMILES> NCCN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 </SMILES> | {"source_smiles": "COc1ccc(OCC(O)CN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1", "properties": {"plogp": {"source": 1.95, "target": 1.62, "change": -0.33}, "qed": {"source": 0.33, "target": 0.7, "change": 0.37}, "drd2": {"source": 0.2, "target": 0.85, "change": 0.65}, "bbbp": {"source": 0.53, "target": 0.98, "change": 0.45... | bbbp+drd2+qed | COc1ccc(OCC(O)CN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 | NCCN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 | {
"plogp": {
"source": 1.95,
"target": 1.62,
"change": -0.33
},
"qed": {
"source": 0.33,
"target": 0.7,
"change": 0.37
},
"drd2": {
"source": 0.2,
"target": 0.85,
"change": 0.65
},
"bbbp": {
"source": 0.53,
"target": 0.98,
"change": 0.45
},
"mutagenicity... | 1 | train | seen | NCCN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:9654f6ed157351f2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=[N+]([O-])c1ccc(C=Nc2ccc(N3CCN(CC(O)(Cn4cncn4)c4ccc(F)cc4F)CC3)cc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only cont... | <SMILES> CC(C)(C)c1ccc(N2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 </SMILES> | {"source_smiles": "O=[N+]([O-])c1ccc(C=Nc2ccc(N3CCN(CC(O)(Cn4cncn4)c4ccc(F)cc4F)CC3)cc2)cc1", "properties": {"plogp": {"source": 0.85, "target": 0.93, "change": 0.08}, "qed": {"source": 0.19, "target": 0.62, "change": 0.43}, "drd2": {"source": 0.06, "target": 0.56, "change": 0.5}, "bbbp": {"source": 0.45, "target": 0.8... | bbbp+drd2+qed | O=[N+]([O-])c1ccc(C=Nc2ccc(N3CCN(CC(O)(Cn4cncn4)c4ccc(F)cc4F)CC3)cc2)cc1 | CC(C)(C)c1ccc(N2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 | {
"plogp": {
"source": 0.85,
"target": 0.93,
"change": 0.08
},
"qed": {
"source": 0.19,
"target": 0.62,
"change": 0.43
},
"drd2": {
"source": 0.06,
"target": 0.56,
"change": 0.5
},
"bbbp": {
"source": 0.45,
"target": 0.82,
"change": 0.37
},
"mutagenicity... | 1 | train | seen | CC(C)(C)c1ccc(N2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 | bbbp+drd2+qed |
mumoinstruct:train:3198cdadca497e4b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(Nc2c(C#N)cnc3cc(C#Cc4ccccc4)ccc23)c(Cl)cc1Cl </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES re... | <SMILES> COc1cc(Nc2c(C#N)cnc3cc(C#CCCN4CCN(C)CC4)ccc23)c(Cl)cc1Cl </SMILES> | {"source_smiles": "COc1cc(Nc2c(C#N)cnc3cc(C#Cc4ccccc4)ccc23)c(Cl)cc1Cl", "properties": {"plogp": {"source": 3.66, "target": 2.37, "change": -1.29}, "qed": {"source": 0.36, "target": 0.5, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.57, "change": 0.56}, "bbbp": {"source": 0.3, "target": 0.78, "change": 0.48}, "... | bbbp+drd2+qed | COc1cc(Nc2c(C#N)cnc3cc(C#Cc4ccccc4)ccc23)c(Cl)cc1Cl | COc1cc(Nc2c(C#N)cnc3cc(C#CCCN4CCN(C)CC4)ccc23)c(Cl)cc1Cl | {
"plogp": {
"source": 3.66,
"target": 2.37,
"change": -1.29
},
"qed": {
"source": 0.36,
"target": 0.5,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0.57,
"change": 0.56
},
"bbbp": {
"source": 0.3,
"target": 0.78,
"change": 0.48
},
"mutagenicity... | 0 | train | seen | COc1cc(Nc2c(C#N)cnc3cc(C#CCCN4CCN(C)CC4)ccc23)c(Cl)cc1Cl | bbbp+drd2+qed |
mumoinstruct:train:dc52ad9160b779b0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCCS(=O)(=O)NCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)N(C(=N)N)CC2 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a vali... | <SMILES> CCCS(=O)(=O)NCCOc1ccc2c(c1)C(C1(c3cccc(Cl)c3)CCC1)N(CCN)CC2 </SMILES> | {"source_smiles": "CCCS(=O)(=O)NCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)N(C(=N)N)CC2", "properties": {"plogp": {"source": 0.84, "target": 0.9, "change": 0.06}, "qed": {"source": 0.27, "target": 0.45, "change": 0.18}, "drd2": {"source": 0.04, "target": 0.43, "change": 0.39}, "bbbp": {"source": 0.51, "target": 0.88, "change... | bbbp+drd2+qed | CCCS(=O)(=O)NCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)N(C(=N)N)CC2 | CCCS(=O)(=O)NCCOc1ccc2c(c1)C(C1(c3cccc(Cl)c3)CCC1)N(CCN)CC2 | {
"plogp": {
"source": 0.84,
"target": 0.9,
"change": 0.06
},
"qed": {
"source": 0.27,
"target": 0.45,
"change": 0.18
},
"drd2": {
"source": 0.04,
"target": 0.43,
"change": 0.39
},
"bbbp": {
"source": 0.51,
"target": 0.88,
"change": 0.37
},
"mutagenicity... | 0 | train | seen | CCCS(=O)(=O)NCCOc1ccc2c(c1)C(C1(c3cccc(Cl)c3)CCC1)N(CCN)CC2 | bbbp+drd2+qed |
mumoinstruct:train:6017fd287f799fbe | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C(=O)Nc1ccc(C)cc1C </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should onl... | <SMILES> COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C </SMILES> | {"source_smiles": "COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C(=O)Nc1ccc(C)cc1C", "properties": {"plogp": {"source": 2.07, "target": 1.44, "change": -0.63}, "qed": {"source": 0.19, "target": 0.41, "change": 0.22}, "drd2": {"source": 0.05, "target": 0.34, "change": 0.29}, "bbbp": {"source": 0.47, "targ... | bbbp+drd2+qed | COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C(=O)Nc1ccc(C)cc1C | COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C | {
"plogp": {
"source": 2.07,
"target": 1.44,
"change": -0.63
},
"qed": {
"source": 0.19,
"target": 0.41,
"change": 0.22
},
"drd2": {
"source": 0.05,
"target": 0.34,
"change": 0.29
},
"bbbp": {
"source": 0.47,
"target": 0.78,
"change": 0.31
},
"mutagenici... | 2 | train | seen | COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C | bbbp+drd2+qed |
mumoinstruct:train:3e30e7054a5268d7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your respons... | <SMILES> Oc1ccc2c3c1OC1c4[nH]c5ccccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "CC(=O)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -28.61, "target": -25.95, "change": 2.66}, "qed": {"source": 0.29, "target": 0.6, "change": 0.31}, "drd2": {"source": 0.03, "target": 0.98, "change": 0.95}, "bbbp": {"source... | bbbp+drd2+qed | CC(=O)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1c4[nH]c5ccccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -28.61,
"target": -25.95,
"change": 2.66
},
"qed": {
"source": 0.29,
"target": 0.6,
"change": 0.31
},
"drd2": {
"source": 0.03,
"target": 0.98,
"change": 0.95
},
"bbbp": {
"source": 0.53,
"target": 0.97,
"change": 0.44
},
"mutageni... | 2 | train | seen | Oc1ccc2c3c1OC1c4[nH]c5ccccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | bbbp+drd2+qed |
mumoinstruct:train:66fb161e07b8003c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCc2cc(OCCOCCOc3cc4c5c(c3)-c3c(ccc(O)c3O)CC5N(C)CC4)cc3c2C1Cc1ccc(O)c(O)c1-3 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should on... | <SMILES> CN1CCc2cc(SCCN)cc3c2C1Cc1ccc(O)c(O)c1-3 </SMILES> | {"source_smiles": "CN1CCc2cc(OCCOCCOc3cc4c5c(c3)-c3c(ccc(O)c3O)CC5N(C)CC4)cc3c2C1Cc1ccc(O)c(O)c1-3", "properties": {"plogp": {"source": -19.97, "target": -20.89, "change": -0.92}, "qed": {"source": 0.15, "target": 0.59, "change": 0.44}, "drd2": {"source": 0.04, "target": 0.9, "change": 0.86}, "bbbp": {"source": 0.38, "... | bbbp+drd2+qed | CN1CCc2cc(OCCOCCOc3cc4c5c(c3)-c3c(ccc(O)c3O)CC5N(C)CC4)cc3c2C1Cc1ccc(O)c(O)c1-3 | CN1CCc2cc(SCCN)cc3c2C1Cc1ccc(O)c(O)c1-3 | {
"plogp": {
"source": -19.97,
"target": -20.89,
"change": -0.92
},
"qed": {
"source": 0.15,
"target": 0.59,
"change": 0.44
},
"drd2": {
"source": 0.04,
"target": 0.9,
"change": 0.86
},
"bbbp": {
"source": 0.38,
"target": 0.92,
"change": 0.54
},
"mutagen... | 4 | train | seen | CN1CCc2cc(SCCN)cc3c2C1Cc1ccc(O)c(O)c1-3 | bbbp+drd2+qed |
mumoinstruct:train:45368d76f4bb3a62 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(-n2nnnc2-c2ccccc2)cc1CNC1CCCNC1c1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES repres... | <SMILES> COc1ccc(C(C)(C)C)cc1CNC1CCCNC1c1ccccc1 </SMILES> | {"source_smiles": "COc1ccc(-n2nnnc2-c2ccccc2)cc1CNC1CCCNC1c1ccccc1", "properties": {"plogp": {"source": 1.07, "target": 1.79, "change": 0.72}, "qed": {"source": 0.45, "target": 0.83, "change": 0.38}, "drd2": {"source": 0.02, "target": 0.38, "change": 0.36}, "bbbp": {"source": 0.73, "target": 0.94, "change": 0.21}, "mut... | bbbp+drd2+qed | COc1ccc(-n2nnnc2-c2ccccc2)cc1CNC1CCCNC1c1ccccc1 | COc1ccc(C(C)(C)C)cc1CNC1CCCNC1c1ccccc1 | {
"plogp": {
"source": 1.07,
"target": 1.79,
"change": 0.72
},
"qed": {
"source": 0.45,
"target": 0.83,
"change": 0.38
},
"drd2": {
"source": 0.02,
"target": 0.38,
"change": 0.36
},
"bbbp": {
"source": 0.73,
"target": 0.94,
"change": 0.21
},
"mutagenicit... | 4 | train | seen | COc1ccc(C(C)(C)C)cc1CNC1CCCNC1c1ccccc1 | bbbp+drd2+qed |
mumoinstruct:train:5ba546a4170baeb8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(=O)CNC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES represent... | <SMILES> NC(=O)COc1cccc(OCCNCC(O)COc2ccccc2)c1 </SMILES> | {"source_smiles": "NC(=O)CNC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1", "properties": {"plogp": {"source": -0.88, "target": -0.16, "change": 0.72}, "qed": {"source": 0.32, "target": 0.49, "change": 0.17}, "drd2": {"source": 0.08, "target": 0.31, "change": 0.23}, "bbbp": {"source": 0.35, "target": 0.67, "change": 0.32}, "muta... | bbbp+drd2+qed | NC(=O)CNC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1 | NC(=O)COc1cccc(OCCNCC(O)COc2ccccc2)c1 | {
"plogp": {
"source": -0.88,
"target": -0.16,
"change": 0.72
},
"qed": {
"source": 0.32,
"target": 0.49,
"change": 0.17
},
"drd2": {
"source": 0.08,
"target": 0.31,
"change": 0.23
},
"bbbp": {
"source": 0.35,
"target": 0.67,
"change": 0.32
},
"mutagenic... | 4 | train | seen | NC(=O)COc1cccc(OCCNCC(O)COc2ccccc2)c1 | bbbp+drd2+qed |
mumoinstruct:train:d016500ddfa3bf69 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2c(c1)c(CC(=O)OCOC(=O)C(C)(C)C)c(C)n2C(=O)c1ccc(Cl)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid... | <SMILES> COc1ccc2c(c1)c(CC(=O)OCCN1CCNCC1)c(C)n2C(=O)c1ccc(Cl)cc1 </SMILES> | {"source_smiles": "COc1ccc2c(c1)c(CC(=O)OCOC(=O)C(C)(C)C)c(C)n2C(=O)c1ccc(Cl)cc1", "properties": {"plogp": {"source": 2.56, "target": 1.45, "change": -1.11}, "qed": {"source": 0.37, "target": 0.54, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.33, "change": 0.33}, "bbbp": {"source": 0.44, "target": 0.74, "change... | bbbp+drd2+qed | COc1ccc2c(c1)c(CC(=O)OCOC(=O)C(C)(C)C)c(C)n2C(=O)c1ccc(Cl)cc1 | COc1ccc2c(c1)c(CC(=O)OCCN1CCNCC1)c(C)n2C(=O)c1ccc(Cl)cc1 | {
"plogp": {
"source": 2.56,
"target": 1.45,
"change": -1.11
},
"qed": {
"source": 0.37,
"target": 0.54,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0.33,
"change": 0.33
},
"bbbp": {
"source": 0.44,
"target": 0.74,
"change": 0.3
},
"mutagenicity":... | 4 | train | seen | COc1ccc2c(c1)c(CC(=O)OCCN1CCNCC1)c(C)n2C(=O)c1ccc(Cl)cc1 | bbbp+drd2+qed |
mumoinstruct:train:34b6d8cf36e23959 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOc1ccc(Cn2c(C(C)c3ccc(CC(C)C)cc3)nc3ccccc32)cc1OCC </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES r... | <SMILES> CC(C)Cc1ccc(C(C)c2nc3ccccc3n2Cc2ccc(F)cc2)cc1 </SMILES> | {"source_smiles": "CCOc1ccc(Cn2c(C(C)c3ccc(CC(C)C)cc3)nc3ccccc32)cc1OCC", "properties": {"plogp": {"source": 3.92, "target": 3.69, "change": -0.23}, "qed": {"source": 0.25, "target": 0.37, "change": 0.12}, "drd2": {"source": 0.02, "target": 0.79, "change": 0.77}, "bbbp": {"source": 0.47, "target": 0.8, "change": 0.33},... | bbbp+drd2+qed | CCOc1ccc(Cn2c(C(C)c3ccc(CC(C)C)cc3)nc3ccccc32)cc1OCC | CC(C)Cc1ccc(C(C)c2nc3ccccc3n2Cc2ccc(F)cc2)cc1 | {
"plogp": {
"source": 3.92,
"target": 3.69,
"change": -0.23
},
"qed": {
"source": 0.25,
"target": 0.37,
"change": 0.12
},
"drd2": {
"source": 0.02,
"target": 0.79,
"change": 0.77
},
"bbbp": {
"source": 0.47,
"target": 0.8,
"change": 0.33
},
"mutagenicit... | 2 | train | seen | CC(C)Cc1ccc(C(C)c2nc3ccccc3n2Cc2ccc(F)cc2)cc1 | bbbp+drd2+qed |
mumoinstruct:train:343326471e52fe9d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(CCC(N)=O)C(=O)O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a vali... | <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C </SMILES> | {"source_smiles": "Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(CCC(N)=O)C(=O)O", "properties": {"plogp": {"source": -1.68, "target": 0.32, "change": 2.0}, "qed": {"source": 0.34, "target": 0.9, "change": 0.56}, "drd2": {"source": 0.01, "target": 0.24, "change": 0.23}, "bbbp": {"source": 0.3, "target": 0.82, "change"... | bbbp+drd2+qed | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(CCC(N)=O)C(=O)O | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C | {
"plogp": {
"source": -1.68,
"target": 0.32,
"change": 2
},
"qed": {
"source": 0.34,
"target": 0.9,
"change": 0.56
},
"drd2": {
"source": 0.01,
"target": 0.24,
"change": 0.23
},
"bbbp": {
"source": 0.3,
"target": 0.82,
"change": 0.52
},
"mutagenicity": ... | 4 | train | seen | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C | bbbp+drd2+qed |
mumoinstruct:train:19becf3599c8a402 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CCc1ccc(F)cc1)c1ccccc1OCC(O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a v... | <SMILES> O=C(CCc1ccc(F)cc1)c1ccccc1OCC(O)CN1CCN(c2ccc(F)cc2)CC1 </SMILES> | {"source_smiles": "O=C(CCc1ccc(F)cc1)c1ccccc1OCC(O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1", "properties": {"plogp": {"source": 1.68, "target": 1.99, "change": 0.31}, "qed": {"source": 0.24, "target": 0.44, "change": 0.2}, "drd2": {"source": 0.36, "target": 0.81, "change": 0.45}, "bbbp": {"source": 0.47, "target": 0.74, "cha... | bbbp+drd2+qed | O=C(CCc1ccc(F)cc1)c1ccccc1OCC(O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 | O=C(CCc1ccc(F)cc1)c1ccccc1OCC(O)CN1CCN(c2ccc(F)cc2)CC1 | {
"plogp": {
"source": 1.68,
"target": 1.99,
"change": 0.31
},
"qed": {
"source": 0.24,
"target": 0.44,
"change": 0.2
},
"drd2": {
"source": 0.36,
"target": 0.81,
"change": 0.45
},
"bbbp": {
"source": 0.47,
"target": 0.74,
"change": 0.27
},
"mutagenicity... | 1 | train | seen | O=C(CCc1ccc(F)cc1)c1ccccc1OCC(O)CN1CCN(c2ccc(F)cc2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:25656d9debce3f0f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CNC(c1ccccc1)(c1ccccc1)c1ccccc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only cont... | <SMILES> NCC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 </SMILES> | {"source_smiles": "O=C(CNC(c1ccccc1)(c1ccccc1)c1ccccc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1", "properties": {"plogp": {"source": 0.63, "target": -2.26, "change": -2.89}, "qed": {"source": 0.2, "target": 0.84, "change": 0.64}, "drd2": {"source": 0.02, "target": 0.52, "change": 0.5}, "bbbp": {"source": 0.77, "target": 0.... | bbbp+drd2+qed | O=C(CNC(c1ccccc1)(c1ccccc1)c1ccccc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 | NCC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 | {
"plogp": {
"source": 0.63,
"target": -2.26,
"change": -2.89
},
"qed": {
"source": 0.2,
"target": 0.84,
"change": 0.64
},
"drd2": {
"source": 0.02,
"target": 0.52,
"change": 0.5
},
"bbbp": {
"source": 0.77,
"target": 0.98,
"change": 0.21
},
"mutagenicit... | 5 | train | seen | NCC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 | bbbp+drd2+qed |
mumoinstruct:train:c4d6891af02f4c2c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#CNC(N)=NCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain... | <SMILES> NCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES> | {"source_smiles": "N#CNC(N)=NCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5", "properties": {"plogp": {"source": -20.34, "target": -19.51, "change": 0.83}, "qed": {"source": 0.16, "target": 0.5, "change": 0.34}, "drd2": {"source": 0.43, "target": 0.95, "change": 0.52}, "bbbp": {"source": 0.58, "target": 0.... | bbbp+drd2+qed | N#CNC(N)=NCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | NCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -20.34,
"target": -19.51,
"change": 0.83
},
"qed": {
"source": 0.16,
"target": 0.5,
"change": 0.34
},
"drd2": {
"source": 0.43,
"target": 0.95,
"change": 0.52
},
"bbbp": {
"source": 0.58,
"target": 0.91,
"change": 0.33
},
"mutageni... | 0 | train | seen | NCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | bbbp+drd2+qed |
mumoinstruct:train:2ffb5eb883bcbbf8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(N2CCN(c3ccc(F)cc3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMI... | <SMILES> CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc(N2CCN(C(C)C)CC2)cc1 </SMILES> | {"source_smiles": "CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(N2CCN(c3ccc(F)cc3)CC2)cc1", "properties": {"plogp": {"source": 2.66, "target": 1.9, "change": -0.76}, "qed": {"source": 0.41, "target": 0.63, "change": 0.22}, "drd2": {"source": 0.01, "target": 0.39, "change": 0.38}, "bbbp": {"source": 0.53, "target": 0.87, "change": 0... | bbbp+drd2+qed | CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(N2CCN(c3ccc(F)cc3)CC2)cc1 | CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc(N2CCN(C(C)C)CC2)cc1 | {
"plogp": {
"source": 2.66,
"target": 1.9,
"change": -0.76
},
"qed": {
"source": 0.41,
"target": 0.63,
"change": 0.22
},
"drd2": {
"source": 0.01,
"target": 0.39,
"change": 0.38
},
"bbbp": {
"source": 0.53,
"target": 0.87,
"change": 0.34
},
"mutagenicit... | 0 | train | seen | CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc(N2CCN(C(C)C)CC2)cc1 | bbbp+drd2+qed |
mumoinstruct:train:a05006350db77837 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)Oc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES representation... | <SMILES> CN(C)CCCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 </SMILES> | {"source_smiles": "CC(=O)Oc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1", "properties": {"plogp": {"source": 1.66, "target": 1.88, "change": 0.22}, "qed": {"source": 0.58, "target": 0.7, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.25, "change": 0.25}, "bbbp": {"source": 0.47, "target": 0.86, "change": 0.39}, "mutagenicity"... | bbbp+drd2+qed | CC(=O)Oc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 | CN(C)CCCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 | {
"plogp": {
"source": 1.66,
"target": 1.88,
"change": 0.22
},
"qed": {
"source": 0.58,
"target": 0.7,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0.25,
"change": 0.25
},
"bbbp": {
"source": 0.47,
"target": 0.86,
"change": 0.39
},
"mutagenicity": ... | 1 | train | seen | CN(C)CCCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 | bbbp+drd2+qed |
mumoinstruct:train:0766ed5456c0d79d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2cc(F)c(C(=O)N3CCn4c(C)cnc4C3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a v... | <SMILES> CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(C4CCC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2cc(F)c(C(=O)N3CCn4c(C)cnc4C3)c(Cl)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": 0.99, "target": 1.43, "change": 0.44}, "qed": {"source": 0.41, "target": 0.52, "change": 0.11}, "drd2": {"source": 0.02, "target": 0.36, "change": 0.34}, "bbbp": {"source": 0.55, "target": 0.83, "ch... | bbbp+drd2+qed | CCc1ncnc(-c2cc(F)c(C(=O)N3CCn4c(C)cnc4C3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(C4CCC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": 0.99,
"target": 1.43,
"change": 0.44
},
"qed": {
"source": 0.41,
"target": 0.52,
"change": 0.11
},
"drd2": {
"source": 0.02,
"target": 0.36,
"change": 0.34
},
"bbbp": {
"source": 0.55,
"target": 0.83,
"change": 0.28
},
"mutagenicit... | 5 | train | seen | CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(C4CCC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+qed |
mumoinstruct:train:f6f456d002dcb716 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NCCc1c[nH]c2ccc(OCCNC(=O)NCCOc3ccc4[nH]cc(CCN)c4c3)cc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILE... | <SMILES> CCCOc1ccc2[nH]cc(CCN)c2c1 </SMILES> | {"source_smiles": "NCCc1c[nH]c2ccc(OCCNC(=O)NCCOc3ccc4[nH]cc(CCN)c4c3)cc12", "properties": {"plogp": {"source": 0.68, "target": 1.42, "change": 0.74}, "qed": {"source": 0.18, "target": 0.81, "change": 0.63}, "drd2": {"source": 0.08, "target": 0.79, "change": 0.71}, "bbbp": {"source": 0.42, "target": 0.92, "change": 0.5... | bbbp+drd2+qed | NCCc1c[nH]c2ccc(OCCNC(=O)NCCOc3ccc4[nH]cc(CCN)c4c3)cc12 | CCCOc1ccc2[nH]cc(CCN)c2c1 | {
"plogp": {
"source": 0.68,
"target": 1.42,
"change": 0.74
},
"qed": {
"source": 0.18,
"target": 0.81,
"change": 0.63
},
"drd2": {
"source": 0.08,
"target": 0.79,
"change": 0.71
},
"bbbp": {
"source": 0.42,
"target": 0.92,
"change": 0.5
},
"mutagenicity... | 0 | train | seen | CCCOc1ccc2[nH]cc(CCN)c2c1 | bbbp+drd2+qed |
mumoinstruct:train:22dbf15831b887ca | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cccc(-c2cccc(C(=O)Nc3ccc(-c4ccc(OC5CCN(C)CC5)cc4)cc3)c2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a vali... | <SMILES> CN1CCC(Oc2ccc(-c3cccc(NC(=O)c4cccc(Cl)c4)c3)cc2)CC1 </SMILES> | {"source_smiles": "COc1cccc(-c2cccc(C(=O)Nc3ccc(-c4ccc(OC5CCN(C)CC5)cc4)cc3)c2)c1", "properties": {"plogp": {"source": 4.26, "target": 3.72, "change": -0.54}, "qed": {"source": 0.31, "target": 0.57, "change": 0.26}, "drd2": {"source": 0.06, "target": 0.26, "change": 0.2}, "bbbp": {"source": 0.64, "target": 0.93, "chang... | bbbp+drd2+qed | COc1cccc(-c2cccc(C(=O)Nc3ccc(-c4ccc(OC5CCN(C)CC5)cc4)cc3)c2)c1 | CN1CCC(Oc2ccc(-c3cccc(NC(=O)c4cccc(Cl)c4)c3)cc2)CC1 | {
"plogp": {
"source": 4.26,
"target": 3.72,
"change": -0.54
},
"qed": {
"source": 0.31,
"target": 0.57,
"change": 0.26
},
"drd2": {
"source": 0.06,
"target": 0.26,
"change": 0.2
},
"bbbp": {
"source": 0.64,
"target": 0.93,
"change": 0.29
},
"mutagenicit... | 2 | train | seen | CN1CCC(Oc2ccc(-c3cccc(NC(=O)c4cccc(Cl)c4)c3)cc2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:627faa4fb057b286 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(c4ccncc4)CC3)c(F)cc2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES r... | <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN4CCC3CC4)c(F)cc2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cn(C2CC2)c2cc(N3CCN(c4ccncc4)CC3)c(F)cc2c1=O", "properties": {"plogp": {"source": 1.18, "target": -3.68, "change": -4.86}, "qed": {"source": 0.72, "target": 0.9, "change": 0.18}, "drd2": {"source": 0.05, "target": 0.35, "change": 0.3}, "bbbp": {"source": 0.31, "target": 0.61, "change": 0.3}, ... | bbbp+drd2+qed | O=C(O)c1cn(C2CC2)c2cc(N3CCN(c4ccncc4)CC3)c(F)cc2c1=O | O=C(O)c1cn(C2CC2)c2cc(N3CCN4CCC3CC4)c(F)cc2c1=O | {
"plogp": {
"source": 1.18,
"target": -3.68,
"change": -4.86
},
"qed": {
"source": 0.72,
"target": 0.9,
"change": 0.18
},
"drd2": {
"source": 0.05,
"target": 0.35,
"change": 0.3
},
"bbbp": {
"source": 0.31,
"target": 0.61,
"change": 0.3
},
"mutagenicity... | 0 | train | seen | O=C(O)c1cn(C2CC2)c2cc(N3CCN4CCC3CC4)c(F)cc2c1=O | bbbp+drd2+qed |
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