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:65ab4b27524a84b4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C=CCN(Cc1ccc(C(=O)Oc2cccc([N+](=O)[O-])c2)cc1)CC(O)(Cn1cncn1)c1ccc(F)cc1F </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only con... | <SMILES> C=CCN(Cc1ccc(Cl)cc1)CC(O)(Cn1cncn1)c1ccc(F)cc1F </SMILES> | {"source_smiles": "C=CCN(Cc1ccc(C(=O)Oc2cccc([N+](=O)[O-])c2)cc1)CC(O)(Cn1cncn1)c1ccc(F)cc1F", "properties": {"plogp": {"source": 1.06, "target": 0.96, "change": -0.1}, "qed": {"source": 0.09, "target": 0.54, "change": 0.45}, "drd2": {"source": 0.03, "target": 0.28, "change": 0.25}, "bbbp": {"source": 0.58, "target": 0... | bbbp+drd2+qed | C=CCN(Cc1ccc(C(=O)Oc2cccc([N+](=O)[O-])c2)cc1)CC(O)(Cn1cncn1)c1ccc(F)cc1F | C=CCN(Cc1ccc(Cl)cc1)CC(O)(Cn1cncn1)c1ccc(F)cc1F | {
"plogp": {
"source": 1.06,
"target": 0.96,
"change": -0.1
},
"qed": {
"source": 0.09,
"target": 0.54,
"change": 0.45
},
"drd2": {
"source": 0.03,
"target": 0.28,
"change": 0.25
},
"bbbp": {
"source": 0.58,
"target": 0.81,
"change": 0.23
},
"mutagenicit... | 5 | train | seen | C=CCN(Cc1ccc(Cl)cc1)CC(O)(Cn1cncn1)c1ccc(F)cc1F | bbbp+drd2+qed |
mumoinstruct:train:2f59dd60fb5ac4bf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(c4ccccc4)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(CC4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCN(c4ccccc4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": 1.76, "target": 1.06, "change": -0.7}, "qed": {"source": 0.42, "target": 0.56, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.57, "change": 0.56}, "bbbp": {"source": 0.56, "target": 0.86, "chan... | bbbp+drd2+qed | CCc1ncnc(-c2ccc(C(=O)N3CCN(c4ccccc4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": 1.76,
"target": 1.06,
"change": -0.7
},
"qed": {
"source": 0.42,
"target": 0.56,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0.57,
"change": 0.56
},
"bbbp": {
"source": 0.56,
"target": 0.86,
"change": 0.3
},
"mutagenicity... | 4 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+qed |
mumoinstruct:train:d421d45882c30c8b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid... | <SMILES> O=C(CBr)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -20.51, "change": 1.09}, "qed": {"source": 0.34, "target": 0.59, "change": 0.25}, "drd2": {"source": 0.06, "target": 0.5, "change": 0.44}, "bbbp": {"source": 0.52, "target": 0.91, "chan... | bbbp+drd2+qed | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | O=C(CBr)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -21.6,
"target": -20.51,
"change": 1.09
},
"qed": {
"source": 0.34,
"target": 0.59,
"change": 0.25
},
"drd2": {
"source": 0.06,
"target": 0.5,
"change": 0.44
},
"bbbp": {
"source": 0.52,
"target": 0.91,
"change": 0.39
},
"mutagenic... | 1 | train | seen | O=C(CBr)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | bbbp+drd2+qed |
mumoinstruct:train:8a08f38ab636d6c8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(N2CCS(=O)(=O)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a... | <SMILES> O=CNC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(N2CCS(=O)(=O)CC2)cc1", "properties": {"plogp": {"source": 0.58, "target": 0.09, "change": -0.49}, "qed": {"source": 0.55, "target": 0.79, "change": 0.24}, "drd2": {"source": 0.25, "target": 0.97, "change": 0.72}, "bbbp": {"source": 0.71, "target": 0.97, ... | bbbp+drd2+qed | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(N2CCS(=O)(=O)CC2)cc1 | O=CNC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | {
"plogp": {
"source": 0.58,
"target": 0.09,
"change": -0.49
},
"qed": {
"source": 0.55,
"target": 0.79,
"change": 0.24
},
"drd2": {
"source": 0.25,
"target": 0.97,
"change": 0.72
},
"bbbp": {
"source": 0.71,
"target": 0.97,
"change": 0.26
},
"mutagenici... | 1 | train | seen | O=CNC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:286741f0a6e88900 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(c2ccc(Nc3ccnc4ccc(-c5cccc([N+](=O)[O-])c5)cc34)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid... | <SMILES> CN1CCN(c2ccc(Nc3ccnc4ccc(Br)cc34)cc2)CC1 </SMILES> | {"source_smiles": "CN1CCN(c2ccc(Nc3ccnc4ccc(-c5cccc([N+](=O)[O-])c5)cc34)cc2)CC1", "properties": {"plogp": {"source": 3.1, "target": 2.78, "change": -0.32}, "qed": {"source": 0.34, "target": 0.71, "change": 0.37}, "drd2": {"source": 0.07, "target": 0.5, "change": 0.43}, "bbbp": {"source": 0.62, "target": 0.95, "change"... | bbbp+drd2+qed | CN1CCN(c2ccc(Nc3ccnc4ccc(-c5cccc([N+](=O)[O-])c5)cc34)cc2)CC1 | CN1CCN(c2ccc(Nc3ccnc4ccc(Br)cc34)cc2)CC1 | {
"plogp": {
"source": 3.1,
"target": 2.78,
"change": -0.32
},
"qed": {
"source": 0.34,
"target": 0.71,
"change": 0.37
},
"drd2": {
"source": 0.07,
"target": 0.5,
"change": 0.43
},
"bbbp": {
"source": 0.62,
"target": 0.95,
"change": 0.33
},
"mutagenicity... | 0 | train | seen | CN1CCN(c2ccc(Nc3ccnc4ccc(Br)cc34)cc2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:b0df99ad103a4e98 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3Cc4ccccc4CN3C(=O)c3ccco3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid... | <SMILES> CCCN1CCN(C(=O)C2Cc3ccccc3CN2C(=O)c2ccco2)CC1 </SMILES> | {"source_smiles": "Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3Cc4ccccc4CN3C(=O)c3ccco3)CC2)cc1", "properties": {"plogp": {"source": 0.6, "target": 0.51, "change": -0.09}, "qed": {"source": 0.56, "target": 0.82, "change": 0.26}, "drd2": {"source": 0.0, "target": 0.23, "change": 0.23}, "bbbp": {"source": 0.48, "target": 0.95, "change"... | bbbp+drd2+qed | Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3Cc4ccccc4CN3C(=O)c3ccco3)CC2)cc1 | CCCN1CCN(C(=O)C2Cc3ccccc3CN2C(=O)c2ccco2)CC1 | {
"plogp": {
"source": 0.6,
"target": 0.51,
"change": -0.09
},
"qed": {
"source": 0.56,
"target": 0.82,
"change": 0.26
},
"drd2": {
"source": 0,
"target": 0.23,
"change": 0.23
},
"bbbp": {
"source": 0.48,
"target": 0.95,
"change": 0.47
},
"mutagenicity":... | 1 | train | seen | CCCN1CCN(C(=O)C2Cc3ccccc3CN2C(=O)c2ccco2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:6733e6b25d883c43 | 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(S(=O)(=O)C=Cc3ccccc3)CC2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only c... | <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(S(=O)(=O)C=Cc3ccccc3)CC2)n1", "properties": {"plogp": {"source": 2.21, "target": 1.9, "change": -0.31}, "qed": {"source": 0.21, "target": 0.34, "change": 0.13}, "drd2": {"source": 0.03, "target": 0.59, "change": 0.56}, "bbbp": {"source": 0.27, "target":... | bbbp+drd2+qed | CN(CCCc1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(N2CCN(S(=O)(=O)C=Cc3ccccc3)CC2)n1 | C=CCN1CCN(c2nc(NCCc3ccc(O)cc3)nc(N(C)CCCc3ccc(Cl)cc3)n2)CC1 | {
"plogp": {
"source": 2.21,
"target": 1.9,
"change": -0.31
},
"qed": {
"source": 0.21,
"target": 0.34,
"change": 0.13
},
"drd2": {
"source": 0.03,
"target": 0.59,
"change": 0.56
},
"bbbp": {
"source": 0.27,
"target": 0.67,
"change": 0.4
},
"mutagenicity... | 2 | train | seen | C=CCN1CCN(c2nc(NCCc3ccc(O)cc3)nc(N(C)CCCc3ccc(Cl)cc3)n2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:9a72a1ccb50eb9f6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(C(=O)OC)cc2)CCO1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES ... | <SMILES> CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2cccc(C(F)(F)F)c2)CCO1 </SMILES> | {"source_smiles": "CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(C(=O)OC)cc2)CCO1", "properties": {"plogp": {"source": 0.7, "target": 1.43, "change": 0.73}, "qed": {"source": 0.46, "target": 0.6, "change": 0.14}, "drd2": {"source": 0.33, "target": 0.61, "change": 0.28}, "bbbp": {"source": 0.72, "target": 0.93, "change": 0.21}, ... | bbbp+drd2+qed | CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(C(=O)OC)cc2)CCO1 | CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2cccc(C(F)(F)F)c2)CCO1 | {
"plogp": {
"source": 0.7,
"target": 1.43,
"change": 0.73
},
"qed": {
"source": 0.46,
"target": 0.6,
"change": 0.14
},
"drd2": {
"source": 0.33,
"target": 0.61,
"change": 0.28
},
"bbbp": {
"source": 0.72,
"target": 0.93,
"change": 0.21
},
"mutagenicity"... | 0 | train | seen | CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2cccc(C(F)(F)F)c2)CCO1 | bbbp+drd2+qed |
mumoinstruct:train:11d47e8db3f48f4d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(N2CCC(NC(=O)OC(C)(C)C)CC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should o... | <SMILES> Cc1cc(C2CCN(C)CC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 </SMILES> | {"source_smiles": "Cc1cc(N2CCC(NC(=O)OC(C)(C)C)CC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12", "properties": {"plogp": {"source": 1.77, "target": 1.44, "change": -0.33}, "qed": {"source": 0.19, "target": 0.31, "change": 0.12}, "drd2": {"source": 0.06, "target": 0.83, "change": 0.77}, "bbbp": {"source": 0.31, "ta... | bbbp+drd2+qed | Cc1cc(N2CCC(NC(=O)OC(C)(C)C)CC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 | Cc1cc(C2CCN(C)CC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 | {
"plogp": {
"source": 1.77,
"target": 1.44,
"change": -0.33
},
"qed": {
"source": 0.19,
"target": 0.31,
"change": 0.12
},
"drd2": {
"source": 0.06,
"target": 0.83,
"change": 0.77
},
"bbbp": {
"source": 0.31,
"target": 0.56,
"change": 0.25
},
"mutagenici... | 1 | train | seen | Cc1cc(C2CCN(C)CC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 | 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)CCc1ccc(N)cc1)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": -2.34, "change": -0.16}, "qed": {"source": 0.46, "target": 0.64, "change": 0.18}, "drd2": {"source": 0.02, "target": 0.36, "change": 0.34}, "bbbp": {"source": 0.73, "target": 0.94, "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)CCc1ccc(N)cc1)CC2 | {
"plogp": {
"source": -2.18,
"target": -2.34,
"change": -0.16
},
"qed": {
"source": 0.46,
"target": 0.64,
"change": 0.18
},
"drd2": {
"source": 0.02,
"target": 0.36,
"change": 0.34
},
"bbbp": {
"source": 0.73,
"target": 0.94,
"change": 0.21
},
"mutageni... | 2 | train | seen | COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1ccc(N)cc1)CC2 | bbbp+drd2+qed |
mumoinstruct:train:f15893b2cbcb7075 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a val... | <SMILES> Oc1ccc2c3c1OC1C(F)CCC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "CC(=O)NCC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -21.95, "target": -27.22, "change": -5.27}, "qed": {"source": 0.35, "target": 0.86, "change": 0.51}, "drd2": {"source": 0.02, "target": 0.88, "change": 0.86}, "bbbp": {"source": 0.56, "target": 0.99, ... | bbbp+drd2+qed | CC(=O)NCC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | Oc1ccc2c3c1OC1C(F)CCC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -21.95,
"target": -27.22,
"change": -5.27
},
"qed": {
"source": 0.35,
"target": 0.86,
"change": 0.51
},
"drd2": {
"source": 0.02,
"target": 0.88,
"change": 0.86
},
"bbbp": {
"source": 0.56,
"target": 0.99,
"change": 0.43
},
"mutage... | 4 | train | seen | Oc1ccc2c3c1OC1C(F)CCC4(O)C(C2)N(CC2CC2)CCC314 | bbbp+drd2+qed |
mumoinstruct:train:1c7d817b567ec915 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc(-c2ccc(C(C)(C)C)cc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILE... | <SMILES> CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc(N2CCN(C)CC2)cc1 </SMILES> | {"source_smiles": "CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc(-c2ccc(C(C)(C)C)cc2)cc1", "properties": {"plogp": {"source": 3.72, "target": 1.45, "change": -2.27}, "qed": {"source": 0.38, "target": 0.7, "change": 0.32}, "drd2": {"source": 0.01, "target": 0.25, "change": 0.24}, "bbbp": {"source": 0.46, "target": 0.88, "change": 0.4... | bbbp+drd2+qed | CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc(-c2ccc(C(C)(C)C)cc2)cc1 | CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc(N2CCN(C)CC2)cc1 | {
"plogp": {
"source": 3.72,
"target": 1.45,
"change": -2.27
},
"qed": {
"source": 0.38,
"target": 0.7,
"change": 0.32
},
"drd2": {
"source": 0.01,
"target": 0.25,
"change": 0.24
},
"bbbp": {
"source": 0.46,
"target": 0.88,
"change": 0.42
},
"mutagenicit... | 5 | train | seen | CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc(N2CCN(C)CC2)cc1 | bbbp+drd2+qed |
mumoinstruct:train:079ee40460f76cc5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(C(CO)CO)N1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMI... | <SMILES> CN1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 </SMILES> | {"source_smiles": "O=C(C(CO)CO)N1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1", "properties": {"plogp": {"source": -1.28, "target": 0.04, "change": 1.32}, "qed": {"source": 0.58, "target": 0.78, "change": 0.2}, "drd2": {"source": 0.02, "target": 0.55, "change": 0.53}, "bbbp": {"source": 0.51, "target": 0.97, "change": 0... | bbbp+drd2+qed | O=C(C(CO)CO)N1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 | CN1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 | {
"plogp": {
"source": -1.28,
"target": 0.04,
"change": 1.32
},
"qed": {
"source": 0.58,
"target": 0.78,
"change": 0.2
},
"drd2": {
"source": 0.02,
"target": 0.55,
"change": 0.53
},
"bbbp": {
"source": 0.51,
"target": 0.97,
"change": 0.46
},
"mutagenicit... | 4 | train | seen | CN1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 | bbbp+drd2+qed |
mumoinstruct:train:ee85b99a82c908c2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1nc(Cc2ccccc2)cc1C1CCN(CC2CN(C(C(=O)O)C(C)C)CC2c2ccccc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a vali... | <SMILES> CC(C)C(C(=O)O)N1CC(CN2CCC(c3ccc(F)cc3)CC2)C(c2ccccc2)C1 </SMILES> | {"source_smiles": "CCn1nc(Cc2ccccc2)cc1C1CCN(CC2CN(C(C(=O)O)C(C)C)CC2c2ccccc2)CC1", "properties": {"plogp": {"source": 1.5, "target": 1.48, "change": -0.02}, "qed": {"source": 0.38, "target": 0.67, "change": 0.29}, "drd2": {"source": 0.11, "target": 0.88, "change": 0.77}, "bbbp": {"source": 0.68, "target": 0.89, "chang... | bbbp+drd2+qed | CCn1nc(Cc2ccccc2)cc1C1CCN(CC2CN(C(C(=O)O)C(C)C)CC2c2ccccc2)CC1 | CC(C)C(C(=O)O)N1CC(CN2CCC(c3ccc(F)cc3)CC2)C(c2ccccc2)C1 | {
"plogp": {
"source": 1.5,
"target": 1.48,
"change": -0.02
},
"qed": {
"source": 0.38,
"target": 0.67,
"change": 0.29
},
"drd2": {
"source": 0.11,
"target": 0.88,
"change": 0.77
},
"bbbp": {
"source": 0.68,
"target": 0.89,
"change": 0.21
},
"mutagenicit... | 0 | train | seen | CC(C)C(C(=O)O)N1CC(CN2CCC(c3ccc(F)cc3)CC2)C(c2ccccc2)C1 | bbbp+drd2+qed |
mumoinstruct:train:64de6b89c17d1594 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)OC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES represen... | <SMILES> OC(CNCCOc1ccc(Cl)cc1)COc1ccccc1 </SMILES> | {"source_smiles": "CC(C)(C)OC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1", "properties": {"plogp": {"source": 1.04, "target": 1.39, "change": 0.35}, "qed": {"source": 0.41, "target": 0.7, "change": 0.29}, "drd2": {"source": 0.08, "target": 0.85, "change": 0.77}, "bbbp": {"source": 0.3, "target": 0.54, "change": 0.24}, "mutagen... | bbbp+drd2+qed | CC(C)(C)OC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1 | OC(CNCCOc1ccc(Cl)cc1)COc1ccccc1 | {
"plogp": {
"source": 1.04,
"target": 1.39,
"change": 0.35
},
"qed": {
"source": 0.41,
"target": 0.7,
"change": 0.29
},
"drd2": {
"source": 0.08,
"target": 0.85,
"change": 0.77
},
"bbbp": {
"source": 0.3,
"target": 0.54,
"change": 0.24
},
"mutagenicity"... | 0 | train | seen | OC(CNCCOc1ccc(Cl)cc1)COc1ccccc1 | bbbp+drd2+qed |
mumoinstruct:train:d1278116279c55ea | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2[nH]cc(CCNC(=O)NCCc3c[nH]c4ccc(OC)cc34)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES re... | <SMILES> COc1ccc2[nH]cc(CCN)c2c1 </SMILES> | {"source_smiles": "COc1ccc2[nH]cc(CCNC(=O)NCCc3c[nH]c4ccc(OC)cc34)c2c1", "properties": {"plogp": {"source": 1.98, "target": 0.97, "change": -1.01}, "qed": {"source": 0.36, "target": 0.77, "change": 0.41}, "drd2": {"source": 0.04, "target": 0.78, "change": 0.74}, "bbbp": {"source": 0.65, "target": 0.92, "change": 0.27},... | bbbp+drd2+qed | COc1ccc2[nH]cc(CCNC(=O)NCCc3c[nH]c4ccc(OC)cc34)c2c1 | COc1ccc2[nH]cc(CCN)c2c1 | {
"plogp": {
"source": 1.98,
"target": 0.97,
"change": -1.01
},
"qed": {
"source": 0.36,
"target": 0.77,
"change": 0.41
},
"drd2": {
"source": 0.04,
"target": 0.78,
"change": 0.74
},
"bbbp": {
"source": 0.65,
"target": 0.92,
"change": 0.27
},
"mutagenici... | 2 | train | seen | COc1ccc2[nH]cc(CCN)c2c1 | bbbp+drd2+qed |
mumoinstruct:train:d74585b2ce072035 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(COc1ccc(OCCNCC(O)COc2ccccc2)cc1)NCc1ccc(Cl)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES rep... | <SMILES> CNC(=O)COc1cccc(OCCNCC(O)COc2ccccc2)c1 </SMILES> | {"source_smiles": "O=C(COc1ccc(OCCNCC(O)COc2ccccc2)cc1)NCc1ccc(Cl)cc1", "properties": {"plogp": {"source": 1.51, "target": -0.01, "change": -1.52}, "qed": {"source": 0.3, "target": 0.48, "change": 0.18}, "drd2": {"source": 0.04, "target": 0.31, "change": 0.27}, "bbbp": {"source": 0.23, "target": 0.44, "change": 0.21}, ... | bbbp+drd2+qed | O=C(COc1ccc(OCCNCC(O)COc2ccccc2)cc1)NCc1ccc(Cl)cc1 | CNC(=O)COc1cccc(OCCNCC(O)COc2ccccc2)c1 | {
"plogp": {
"source": 1.51,
"target": -0.01,
"change": -1.52
},
"qed": {
"source": 0.3,
"target": 0.48,
"change": 0.18
},
"drd2": {
"source": 0.04,
"target": 0.31,
"change": 0.27
},
"bbbp": {
"source": 0.23,
"target": 0.44,
"change": 0.21
},
"mutagenici... | 0 | train | seen | CNC(=O)COc1cccc(OCCNCC(O)COc2ccccc2)c1 | bbbp+drd2+qed |
mumoinstruct:train:73966c22ad670be2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cccc2nc(-c3cccc(-c4cccc(NC(=O)CNc5ccc(C(N)=O)cc5)c4)c3)[nH]c12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a v... | <SMILES> Cc1cccc2nc(-c3cccc(-c4cccc(NC(=O)CN5CCN(C)CC5)c4)c3)[nH]c12 </SMILES> | {"source_smiles": "Cc1cccc2nc(-c3cccc(-c4cccc(NC(=O)CNc5ccc(C(N)=O)cc5)c4)c3)[nH]c12", "properties": {"plogp": {"source": 3.04, "target": 2.43, "change": -0.61}, "qed": {"source": 0.25, "target": 0.48, "change": 0.23}, "drd2": {"source": 0.01, "target": 0.32, "change": 0.31}, "bbbp": {"source": 0.54, "target": 0.86, "c... | bbbp+drd2+qed | Cc1cccc2nc(-c3cccc(-c4cccc(NC(=O)CNc5ccc(C(N)=O)cc5)c4)c3)[nH]c12 | Cc1cccc2nc(-c3cccc(-c4cccc(NC(=O)CN5CCN(C)CC5)c4)c3)[nH]c12 | {
"plogp": {
"source": 3.04,
"target": 2.43,
"change": -0.61
},
"qed": {
"source": 0.25,
"target": 0.48,
"change": 0.23
},
"drd2": {
"source": 0.01,
"target": 0.32,
"change": 0.31
},
"bbbp": {
"source": 0.54,
"target": 0.86,
"change": 0.32
},
"mutagenici... | 0 | train | seen | Cc1cccc2nc(-c3cccc(-c4cccc(NC(=O)CN5CCN(C)CC5)c4)c3)[nH]c12 | bbbp+drd2+qed |
mumoinstruct:train:65a851b3fdd548a9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response sho... | <SMILES> Oc1ccc2c3c1OC1C(c4ccc[nH]4)=CCC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -28.47, "target": -26.84, "change": 1.63}, "qed": {"source": 0.3, "target": 0.75, "change": 0.45}, "drd2": {"source": 0.04, "target": 0.96, "change": 0.92}, "bbbp": {"source": 0.... | bbbp+drd2+qed | CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1C(c4ccc[nH]4)=CCC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -28.47,
"target": -26.84,
"change": 1.63
},
"qed": {
"source": 0.3,
"target": 0.75,
"change": 0.45
},
"drd2": {
"source": 0.04,
"target": 0.96,
"change": 0.92
},
"bbbp": {
"source": 0.64,
"target": 0.94,
"change": 0.3
},
"mutagenic... | 0 | train | seen | Oc1ccc2c3c1OC1C(c4ccc[nH]4)=CCC4(O)C(C2)N(CC2CC2)CCC314 | bbbp+drd2+qed |
mumoinstruct:train:056138479ac5ab72 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#Cc1ccc(N2CCN(Cc3cccc(-c4ccc(-c5nc6cc(C(F)(F)F)ccc6[nH]5)cc4)c3)CC2)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only cont... | <SMILES> NC1CCN(Cc2cccc(-c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cc3)c2)C1 </SMILES> | {"source_smiles": "N#Cc1ccc(N2CCN(Cc3cccc(-c4ccc(-c5nc6cc(C(F)(F)F)ccc6[nH]5)cc4)c3)CC2)nc1", "properties": {"plogp": {"source": 3.56, "target": 2.57, "change": -0.99}, "qed": {"source": 0.28, "target": 0.45, "change": 0.17}, "drd2": {"source": 0.13, "target": 0.62, "change": 0.49}, "bbbp": {"source": 0.58, "target": 0... | bbbp+drd2+qed | N#Cc1ccc(N2CCN(Cc3cccc(-c4ccc(-c5nc6cc(C(F)(F)F)ccc6[nH]5)cc4)c3)CC2)nc1 | NC1CCN(Cc2cccc(-c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cc3)c2)C1 | {
"plogp": {
"source": 3.56,
"target": 2.57,
"change": -0.99
},
"qed": {
"source": 0.28,
"target": 0.45,
"change": 0.17
},
"drd2": {
"source": 0.13,
"target": 0.62,
"change": 0.49
},
"bbbp": {
"source": 0.58,
"target": 0.91,
"change": 0.33
},
"mutagenici... | 4 | train | seen | NC1CCN(Cc2cccc(-c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cc3)c2)C1 | bbbp+drd2+qed |
mumoinstruct:train:7ad37505bd88dfd5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(S(=O)(=O)n2cc3c4c2C(=O)C(NCCc2c[nH]c5ccccc25)=CC4=NCC3)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a v... | <SMILES> O=C1C(NCCc2c[nH]c3ccccc23)=CC2=NCCc3c[nH]c1c32 </SMILES> | {"source_smiles": "Cc1ccc(S(=O)(=O)n2cc3c4c2C(=O)C(NCCc2c[nH]c5ccccc25)=CC4=NCC3)cc1", "properties": {"plogp": {"source": -16.43, "target": 0.29, "change": 16.72}, "qed": {"source": 0.44, "target": 0.69, "change": 0.25}, "drd2": {"source": 0.01, "target": 0.25, "change": 0.24}, "bbbp": {"source": 0.58, "target": 0.92, ... | bbbp+drd2+qed | Cc1ccc(S(=O)(=O)n2cc3c4c2C(=O)C(NCCc2c[nH]c5ccccc25)=CC4=NCC3)cc1 | O=C1C(NCCc2c[nH]c3ccccc23)=CC2=NCCc3c[nH]c1c32 | {
"plogp": {
"source": -16.43,
"target": 0.29,
"change": 16.72
},
"qed": {
"source": 0.44,
"target": 0.69,
"change": 0.25
},
"drd2": {
"source": 0.01,
"target": 0.25,
"change": 0.24
},
"bbbp": {
"source": 0.58,
"target": 0.92,
"change": 0.34
},
"mutageni... | 5 | train | seen | O=C1C(NCCc2c[nH]c3ccccc23)=CC2=NCCc3c[nH]c1c32 | bbbp+drd2+qed |
mumoinstruct:train:404cd0c9946b7951 | 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)CCc1c(Cl)cccc1Cl)CC2 </SMILES> | {"source_smiles": "COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1cncc3cc(OC)c(OC)cc13)CC2", "properties": {"plogp": {"source": -2.07, "target": -1.25, "change": 0.82}, "qed": {"source": 0.39, "target": 0.55, "change": 0.16}, "drd2": {"source": 0.04, "target": 0.46, "change": 0.42}, "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)CCc1c(Cl)cccc1Cl)CC2 | {
"plogp": {
"source": -2.07,
"target": -1.25,
"change": 0.82
},
"qed": {
"source": 0.39,
"target": 0.55,
"change": 0.16
},
"drd2": {
"source": 0.04,
"target": 0.46,
"change": 0.42
},
"bbbp": {
"source": 0.72,
"target": 0.92,
"change": 0.2
},
"mutagenici... | 1 | train | seen | COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1c(Cl)cccc1Cl)CC2 | 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(Cl)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": -20.13, "change": -0.16}, "qed": {"source": 0.15, "target": 0.73, "change": 0.58}, "drd2": {"source": 0.04, "target": 0.81, "change": 0.77}, "bbbp": {"source": 0.38, ... | bbbp+drd2+qed | CN1CCc2cc(OCCOCCOc3cc4c5c(c3)-c3c(ccc(O)c3O)CC5N(C)CC4)cc3c2C1Cc1ccc(O)c(O)c1-3 | CN1CCc2cc(Cl)cc3c2C1Cc1ccc(O)c(O)c1-3 | {
"plogp": {
"source": -19.97,
"target": -20.13,
"change": -0.16
},
"qed": {
"source": 0.15,
"target": 0.73,
"change": 0.58
},
"drd2": {
"source": 0.04,
"target": 0.81,
"change": 0.77
},
"bbbp": {
"source": 0.38,
"target": 0.96,
"change": 0.58
},
"mutage... | 1 | train | seen | CN1CCc2cc(Cl)cc3c2C1Cc1ccc(O)c(O)c1-3 | bbbp+drd2+qed |
mumoinstruct:train:84f3216e5271da5e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(CC(CCN1CCC2(CC1)C[S+]([O-])c1ccccc12)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(-c2ccccc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response sho... | <SMILES> CNCC(CCN1CCC2(CC1)C[S+]([O-])c1ccccc12)c1ccc(Cl)c(Cl)c1 </SMILES> | {"source_smiles": "CN(CC(CCN1CCC2(CC1)C[S+]([O-])c1ccccc12)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(-c2ccccc2)cc1", "properties": {"plogp": {"source": 2.24, "target": 0.23, "change": -2.01}, "qed": {"source": 0.17, "target": 0.64, "change": 0.47}, "drd2": {"source": 0.13, "target": 1.0, "change": 0.87}, "bbbp": {"source": 0.71,... | bbbp+drd2+qed | CN(CC(CCN1CCC2(CC1)C[S+]([O-])c1ccccc12)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(-c2ccccc2)cc1 | CNCC(CCN1CCC2(CC1)C[S+]([O-])c1ccccc12)c1ccc(Cl)c(Cl)c1 | {
"plogp": {
"source": 2.24,
"target": 0.23,
"change": -2.01
},
"qed": {
"source": 0.17,
"target": 0.64,
"change": 0.47
},
"drd2": {
"source": 0.13,
"target": 1,
"change": 0.87
},
"bbbp": {
"source": 0.71,
"target": 0.95,
"change": 0.24
},
"mutagenicity"... | 2 | train | seen | CNCC(CCN1CCC2(CC1)C[S+]([O-])c1ccccc12)c1ccc(Cl)c(Cl)c1 | bbbp+drd2+qed |
mumoinstruct:train:34afcb2ce5f38105 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCn1c([N+](=O)[O-])cnc1C </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid S... | <SMILES> COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN1CC2(COC2)C1 </SMILES> | {"source_smiles": "COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCn1c([N+](=O)[O-])cnc1C", "properties": {"plogp": {"source": 2.19, "target": 1.16, "change": -1.03}, "qed": {"source": 0.29, "target": 0.59, "change": 0.3}, "drd2": {"source": 0.0, "target": 0.27, "change": 0.27}, "bbbp": {"source": 0.67, "target": 0.88, "change": ... | bbbp+drd2+qed | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCn1c([N+](=O)[O-])cnc1C | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN1CC2(COC2)C1 | {
"plogp": {
"source": 2.19,
"target": 1.16,
"change": -1.03
},
"qed": {
"source": 0.29,
"target": 0.59,
"change": 0.3
},
"drd2": {
"source": 0,
"target": 0.27,
"change": 0.27
},
"bbbp": {
"source": 0.67,
"target": 0.88,
"change": 0.21
},
"mutagenicity":... | 5 | train | seen | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN1CC2(COC2)C1 | bbbp+drd2+qed |
mumoinstruct:train:b37396049519b0c4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)C(C#N)=Cc3cccc([N+](=O)[O-])c3)c2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response sho... | <SMILES> COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)C=CC3CC3)c2)n1 </SMILES> | {"source_smiles": "COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)C(C#N)=Cc3cccc([N+](=O)[O-])c3)c2)n1", "properties": {"plogp": {"source": 2.68, "target": 2.5, "change": -0.18}, "qed": {"source": 0.09, "target": 0.36, "change": 0.27}, "drd2": {"source": 0.03, "target": 0.42, "change": 0.39}, "bbbp": {"source": 0.24,... | bbbp+drd2+qed | COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)C(C#N)=Cc3cccc([N+](=O)[O-])c3)c2)n1 | COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)C=CC3CC3)c2)n1 | {
"plogp": {
"source": 2.68,
"target": 2.5,
"change": -0.18
},
"qed": {
"source": 0.09,
"target": 0.36,
"change": 0.27
},
"drd2": {
"source": 0.03,
"target": 0.42,
"change": 0.39
},
"bbbp": {
"source": 0.24,
"target": 0.62,
"change": 0.38
},
"mutagenicit... | 4 | train | seen | COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)C=CC3CC3)c2)n1 | bbbp+drd2+qed |
mumoinstruct:train:db87703c6b5a28cf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc([N+](=O)[O-])[nH]4)CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain... | <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([N+](=O)[O-])[nH]4)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -0.56, "target": 0.58, "change": 1.14}, "qed": {"source": 0.48, "target": 0.66, "change": 0.18}, "drd2": {"source": 0.04, "target": 0.51, "change": 0.47}, "bbbp": {"source": 0.4, "target": 0.71,... | bbbp+drd2+qed | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc([N+](=O)[O-])[nH]4)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -0.56,
"target": 0.58,
"change": 1.14
},
"qed": {
"source": 0.48,
"target": 0.66,
"change": 0.18
},
"drd2": {
"source": 0.04,
"target": 0.51,
"change": 0.47
},
"bbbp": {
"source": 0.4,
"target": 0.71,
"change": 0.31
},
"mutagenicit... | 5 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 | bbbp+drd2+qed |
mumoinstruct:train:c43d32f635c81c83 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(N)c(Cl)cc1NC(=O)C1CCN(Cc2ccc(OCc3ccccc3)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES... | <SMILES> COc1cc(N)c(Cl)cc1NC(=O)C1CCN(CC2CCC2)CC1 </SMILES> | {"source_smiles": "COc1cc(N)c(Cl)cc1NC(=O)C1CCN(Cc2ccc(OCc3ccccc3)cc2)CC1", "properties": {"plogp": {"source": 3.35, "target": 1.91, "change": -1.44}, "qed": {"source": 0.43, "target": 0.8, "change": 0.37}, "drd2": {"source": 0.06, "target": 0.52, "change": 0.46}, "bbbp": {"source": 0.77, "target": 0.99, "change": 0.22... | bbbp+drd2+qed | COc1cc(N)c(Cl)cc1NC(=O)C1CCN(Cc2ccc(OCc3ccccc3)cc2)CC1 | COc1cc(N)c(Cl)cc1NC(=O)C1CCN(CC2CCC2)CC1 | {
"plogp": {
"source": 3.35,
"target": 1.91,
"change": -1.44
},
"qed": {
"source": 0.43,
"target": 0.8,
"change": 0.37
},
"drd2": {
"source": 0.06,
"target": 0.52,
"change": 0.46
},
"bbbp": {
"source": 0.77,
"target": 0.99,
"change": 0.22
},
"mutagenicit... | 5 | train | seen | COc1cc(N)c(Cl)cc1NC(=O)C1CCN(CC2CCC2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:62c2b869065bd8c1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccc(F)cc2CC1C(=O)O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES repre... | <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1CCc2ccc(F)cc2C1 </SMILES> | {"source_smiles": "Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccc(F)cc2CC1C(=O)O", "properties": {"plogp": {"source": -0.35, "target": 0.52, "change": 0.87}, "qed": {"source": 0.75, "target": 0.9, "change": 0.15}, "drd2": {"source": 0.27, "target": 0.49, "change": 0.22}, "bbbp": {"source": 0.6, "target": 0.87, "change": 0.27}, "mut... | bbbp+drd2+qed | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccc(F)cc2CC1C(=O)O | Cc1cc(O)cc(C)c1CC(N)C(=O)N1CCc2ccc(F)cc2C1 | {
"plogp": {
"source": -0.35,
"target": 0.52,
"change": 0.87
},
"qed": {
"source": 0.75,
"target": 0.9,
"change": 0.15
},
"drd2": {
"source": 0.27,
"target": 0.49,
"change": 0.22
},
"bbbp": {
"source": 0.6,
"target": 0.87,
"change": 0.27
},
"mutagenicity... | 1 | train | seen | Cc1cc(O)cc(C)c1CC(N)C(=O)N1CCc2ccc(F)cc2C1 | bbbp+drd2+qed |
mumoinstruct:train:5f722b91f6dca9ce | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=c1[nH]c2ccc(OCCO)cc2c2c1CCCN2 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES representation of the ... | <SMILES> CN(C)CCOc1ccc2c3c(c(=O)[nH]c2c1)CCCN3 </SMILES> | {"source_smiles": "O=c1[nH]c2ccc(OCCO)cc2c2c1CCCN2", "properties": {"plogp": {"source": -0.02, "target": 0.34, "change": 0.36}, "qed": {"source": 0.78, "target": 0.9, "change": 0.12}, "drd2": {"source": 0.04, "target": 0.3, "change": 0.26}, "bbbp": {"source": 0.62, "target": 0.92, "change": 0.3}, "mutagenicity": {"sour... | bbbp+drd2+qed | O=c1[nH]c2ccc(OCCO)cc2c2c1CCCN2 | CN(C)CCOc1ccc2c3c(c(=O)[nH]c2c1)CCCN3 | {
"plogp": {
"source": -0.02,
"target": 0.34,
"change": 0.36
},
"qed": {
"source": 0.78,
"target": 0.9,
"change": 0.12
},
"drd2": {
"source": 0.04,
"target": 0.3,
"change": 0.26
},
"bbbp": {
"source": 0.62,
"target": 0.92,
"change": 0.3
},
"mutagenicity"... | 2 | train | seen | CN(C)CCOc1ccc2c3c(c(=O)[nH]c2c1)CCCN3 | bbbp+drd2+qed |
mumoinstruct:train:271258987b775531 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOc1cc(OCC)cc(C(=O)NCCN2CCC(n3c(O)nc4ccccc43)CC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES r... | <SMILES> Cc1ccc(C(=O)NCCN2CCC(n3c(O)nc4ccccc43)CC2)cc1F </SMILES> | {"source_smiles": "CCOc1cc(OCC)cc(C(=O)NCCN2CCC(n3c(O)nc4ccccc43)CC2)c1", "properties": {"plogp": {"source": 1.65, "target": 1.57, "change": -0.08}, "qed": {"source": 0.52, "target": 0.69, "change": 0.17}, "drd2": {"source": 0.31, "target": 0.93, "change": 0.62}, "bbbp": {"source": 0.69, "target": 0.96, "change": 0.27}... | bbbp+drd2+qed | CCOc1cc(OCC)cc(C(=O)NCCN2CCC(n3c(O)nc4ccccc43)CC2)c1 | Cc1ccc(C(=O)NCCN2CCC(n3c(O)nc4ccccc43)CC2)cc1F | {
"plogp": {
"source": 1.65,
"target": 1.57,
"change": -0.08
},
"qed": {
"source": 0.52,
"target": 0.69,
"change": 0.17
},
"drd2": {
"source": 0.31,
"target": 0.93,
"change": 0.62
},
"bbbp": {
"source": 0.69,
"target": 0.96,
"change": 0.27
},
"mutagenici... | 2 | train | seen | Cc1ccc(C(=O)NCCN2CCC(n3c(O)nc4ccccc43)CC2)cc1F | bbbp+drd2+qed |
mumoinstruct:train:2f1e7ca813f7f898 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=c1[nH]c2[nH]c(-c3ccc(OCc4ccccc4)cc3)cc2c(=O)n1CCN1CCN(c2ccccc2Cl)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contai... | <SMILES> Cc1ccc(-c2cc3c(=O)n(CCN4CCN(c5ccccc5Cl)CC4)c(=O)[nH]c3[nH]2)cc1 </SMILES> | {"source_smiles": "O=c1[nH]c2[nH]c(-c3ccc(OCc4ccccc4)cc3)cc2c(=O)n1CCN1CCN(c2ccccc2Cl)CC1", "properties": {"plogp": {"source": 2.3, "target": 1.49, "change": -0.81}, "qed": {"source": 0.29, "target": 0.47, "change": 0.18}, "drd2": {"source": 0.24, "target": 0.65, "change": 0.41}, "bbbp": {"source": 0.5, "target": 0.73,... | bbbp+drd2+qed | O=c1[nH]c2[nH]c(-c3ccc(OCc4ccccc4)cc3)cc2c(=O)n1CCN1CCN(c2ccccc2Cl)CC1 | Cc1ccc(-c2cc3c(=O)n(CCN4CCN(c5ccccc5Cl)CC4)c(=O)[nH]c3[nH]2)cc1 | {
"plogp": {
"source": 2.3,
"target": 1.49,
"change": -0.81
},
"qed": {
"source": 0.29,
"target": 0.47,
"change": 0.18
},
"drd2": {
"source": 0.24,
"target": 0.65,
"change": 0.41
},
"bbbp": {
"source": 0.5,
"target": 0.73,
"change": 0.23
},
"mutagenicity... | 0 | train | seen | Cc1ccc(-c2cc3c(=O)n(CCN4CCN(c5ccccc5Cl)CC4)c(=O)[nH]c3[nH]2)cc1 | bbbp+drd2+qed |
mumoinstruct:train:2ddb22a52813d5cd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(c4ccccn4)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(CC4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCN(c4ccccn4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": 1.21, "target": 1.06, "change": -0.15}, "qed": {"source": 0.42, "target": 0.56, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.57, "change": 0.56}, "bbbp": {"source": 0.46, "target": 0.86, "cha... | bbbp+drd2+qed | CCc1ncnc(-c2ccc(C(=O)N3CCN(c4ccccn4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": 1.21,
"target": 1.06,
"change": -0.15
},
"qed": {
"source": 0.42,
"target": 0.56,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0.57,
"change": 0.56
},
"bbbp": {
"source": 0.46,
"target": 0.86,
"change": 0.4
},
"mutagenicit... | 0 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+qed |
mumoinstruct:train:c10445b49d65ae75 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ccccc1NC(=O)C(=O)NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES ... | <SMILES> O=C(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)c1cccc(Cl)c1 </SMILES> | {"source_smiles": "CCc1ccccc1NC(=O)C(=O)NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1", "properties": {"plogp": {"source": 1.16, "target": 1.93, "change": 0.77}, "qed": {"source": 0.51, "target": 0.63, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.38, "change": 0.37}, "bbbp": {"source": 0.73, "target": 0.94, "change": 0.21}... | bbbp+drd2+qed | CCc1ccccc1NC(=O)C(=O)NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1 | O=C(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)c1cccc(Cl)c1 | {
"plogp": {
"source": 1.16,
"target": 1.93,
"change": 0.77
},
"qed": {
"source": 0.51,
"target": 0.63,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0.38,
"change": 0.37
},
"bbbp": {
"source": 0.73,
"target": 0.94,
"change": 0.21
},
"mutagenicit... | 1 | train | seen | O=C(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)c1cccc(Cl)c1 | bbbp+drd2+qed |
mumoinstruct:train:7b4f421b9f05882e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCNN(C(=O)CO)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 SMILES r... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(C)o4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCNN(C(=O)CO)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -5.79, "target": 0.35, "change": 6.14}, "qed": {"source": 0.6, "target": 0.76, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.28, "change": 0.28}, "bbbp": {"source": 0.18, "target": 0.55, "change": 0.37}, ... | bbbp+drd2+qed | CC(=O)NCC1CN(c2ccc(N3CCNN(C(=O)CO)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(C)o4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -5.79,
"target": 0.35,
"change": 6.14
},
"qed": {
"source": 0.6,
"target": 0.76,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0.28,
"change": 0.28
},
"bbbp": {
"source": 0.18,
"target": 0.55,
"change": 0.37
},
"mutagenicity":... | 1 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(C)o4)CC3)c(F)c2)C(=O)O1 | bbbp+drd2+qed |
mumoinstruct:train:7900e4dfe7e4b01c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccc6[nH]c(=O)c(=O)[nH]c56)CC4)cccc3[nH]2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only ... | <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccsc5)CC4)cccc3[nH]2)cc1 </SMILES> | {"source_smiles": "CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccc6[nH]c(=O)c(=O)[nH]c56)CC4)cccc3[nH]2)cc1", "properties": {"plogp": {"source": 1.92, "target": 3.35, "change": 1.43}, "qed": {"source": 0.31, "target": 0.44, "change": 0.13}, "drd2": {"source": 0.26, "target": 0.83, "change": 0.57}, "bbbp": {"source": 0.55, "target"... | bbbp+drd2+qed | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccc6[nH]c(=O)c(=O)[nH]c56)CC4)cccc3[nH]2)cc1 | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccsc5)CC4)cccc3[nH]2)cc1 | {
"plogp": {
"source": 1.92,
"target": 3.35,
"change": 1.43
},
"qed": {
"source": 0.31,
"target": 0.44,
"change": 0.13
},
"drd2": {
"source": 0.26,
"target": 0.83,
"change": 0.57
},
"bbbp": {
"source": 0.55,
"target": 0.94,
"change": 0.39
},
"mutagenicit... | 2 | train | seen | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccsc5)CC4)cccc3[nH]2)cc1 | bbbp+drd2+qed |
mumoinstruct:train:38141d8200190310 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=c1[nH]c2[nH]c(-c3ccc(OCCOc4ccccc4)cc3)cc2c(=O)n1CCN1CCN(c2ccccc2Cl)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only cont... | <SMILES> O=c1[nH]c2[nH]c(-c3ccc(Cl)cc3)cc2c(=O)n1CCN1CCN(c2ccccc2Cl)CC1 </SMILES> | {"source_smiles": "O=c1[nH]c2[nH]c(-c3ccc(OCCOc4ccccc4)cc3)cc2c(=O)n1CCN1CCN(c2ccccc2Cl)CC1", "properties": {"plogp": {"source": 2.12, "target": 1.72, "change": -0.4}, "qed": {"source": 0.23, "target": 0.45, "change": 0.22}, "drd2": {"source": 0.08, "target": 0.6, "change": 0.52}, "bbbp": {"source": 0.46, "target": 0.8... | bbbp+drd2+qed | O=c1[nH]c2[nH]c(-c3ccc(OCCOc4ccccc4)cc3)cc2c(=O)n1CCN1CCN(c2ccccc2Cl)CC1 | O=c1[nH]c2[nH]c(-c3ccc(Cl)cc3)cc2c(=O)n1CCN1CCN(c2ccccc2Cl)CC1 | {
"plogp": {
"source": 2.12,
"target": 1.72,
"change": -0.4
},
"qed": {
"source": 0.23,
"target": 0.45,
"change": 0.22
},
"drd2": {
"source": 0.08,
"target": 0.6,
"change": 0.52
},
"bbbp": {
"source": 0.46,
"target": 0.8,
"change": 0.34
},
"mutagenicity"... | 0 | train | seen | O=c1[nH]c2[nH]c(-c3ccc(Cl)cc3)cc2c(=O)n1CCN1CCN(c2ccccc2Cl)CC1 | bbbp+drd2+qed |
mumoinstruct:train:86d12fc84a26382f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(-c2ccc(NC(=O)Nc3ccc4nccc(N5CCN(C)CC5)c4c3)cc2C)cc(C)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid ... | <SMILES> CN1CCN(c2ccnc3ccc(NC(=O)Nc4ccc(Cl)c(Cl)c4)cc23)CC1 </SMILES> | {"source_smiles": "Cc1cc(-c2ccc(NC(=O)Nc3ccc4nccc(N5CCN(C)CC5)c4c3)cc2C)cc(C)n1", "properties": {"plogp": {"source": 3.05, "target": 2.97, "change": -0.08}, "qed": {"source": 0.4, "target": 0.62, "change": 0.22}, "drd2": {"source": 0.07, "target": 0.29, "change": 0.22}, "bbbp": {"source": 0.6, "target": 0.87, "change":... | bbbp+drd2+qed | Cc1cc(-c2ccc(NC(=O)Nc3ccc4nccc(N5CCN(C)CC5)c4c3)cc2C)cc(C)n1 | CN1CCN(c2ccnc3ccc(NC(=O)Nc4ccc(Cl)c(Cl)c4)cc23)CC1 | {
"plogp": {
"source": 3.05,
"target": 2.97,
"change": -0.08
},
"qed": {
"source": 0.4,
"target": 0.62,
"change": 0.22
},
"drd2": {
"source": 0.07,
"target": 0.29,
"change": 0.22
},
"bbbp": {
"source": 0.6,
"target": 0.87,
"change": 0.27
},
"mutagenicity... | 1 | train | seen | CN1CCN(c2ccnc3ccc(NC(=O)Nc4ccc(Cl)c(Cl)c4)cc23)CC1 | bbbp+drd2+qed |
mumoinstruct:train:3b2707c38f99f107 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N=C(N)N1CCN(C2CNC(C(=O)N3CCC(F)(F)C3)C2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES representa... | <SMILES> O=C(C1CC(N2CCN(c3ncccn3)CC2)CN1)N1CCC(F)(F)C1 </SMILES> | {"source_smiles": "N=C(N)N1CCN(C2CNC(C(=O)N3CCC(F)(F)C3)C2)CC1", "properties": {"plogp": {"source": -3.0, "target": -2.02, "change": 0.98}, "qed": {"source": 0.45, "target": 0.82, "change": 0.37}, "drd2": {"source": 0.01, "target": 0.69, "change": 0.68}, "bbbp": {"source": 0.45, "target": 0.93, "change": 0.48}, "mutage... | bbbp+drd2+qed | N=C(N)N1CCN(C2CNC(C(=O)N3CCC(F)(F)C3)C2)CC1 | O=C(C1CC(N2CCN(c3ncccn3)CC2)CN1)N1CCC(F)(F)C1 | {
"plogp": {
"source": -3,
"target": -2.02,
"change": 0.98
},
"qed": {
"source": 0.45,
"target": 0.82,
"change": 0.37
},
"drd2": {
"source": 0.01,
"target": 0.69,
"change": 0.68
},
"bbbp": {
"source": 0.45,
"target": 0.93,
"change": 0.48
},
"mutagenicity... | 5 | train | seen | O=C(C1CC(N2CCN(c3ncccn3)CC2)CN1)N1CCC(F)(F)C1 | bbbp+drd2+qed |
mumoinstruct:train:4b9f8a15ea580ef6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=c1cc(-c2ccc(Cl)cc2)oc2cc(OCCCOc3ccc4c(=O)cc(-c5ccc(Cl)cc5)oc4c3)ccc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only conta... | <SMILES> Cc1ccc(N2CCN(CCCOc3ccc4c(=O)cc(-c5ccc(Cl)cc5)oc4c3)CC2)cc1 </SMILES> | {"source_smiles": "O=c1cc(-c2ccc(Cl)cc2)oc2cc(OCCCOc3ccc4c(=O)cc(-c5ccc(Cl)cc5)oc4c3)ccc12", "properties": {"plogp": {"source": 4.95, "target": 3.61, "change": -1.34}, "qed": {"source": 0.17, "target": 0.3, "change": 0.13}, "drd2": {"source": 0.03, "target": 0.83, "change": 0.8}, "bbbp": {"source": 0.17, "target": 0.82... | bbbp+drd2+qed | O=c1cc(-c2ccc(Cl)cc2)oc2cc(OCCCOc3ccc4c(=O)cc(-c5ccc(Cl)cc5)oc4c3)ccc12 | Cc1ccc(N2CCN(CCCOc3ccc4c(=O)cc(-c5ccc(Cl)cc5)oc4c3)CC2)cc1 | {
"plogp": {
"source": 4.95,
"target": 3.61,
"change": -1.34
},
"qed": {
"source": 0.17,
"target": 0.3,
"change": 0.13
},
"drd2": {
"source": 0.03,
"target": 0.83,
"change": 0.8
},
"bbbp": {
"source": 0.17,
"target": 0.82,
"change": 0.65
},
"mutagenicity... | 5 | train | seen | Cc1ccc(N2CCN(CCCOc3ccc4c(=O)cc(-c5ccc(Cl)cc5)oc4c3)CC2)cc1 | bbbp+drd2+qed |
mumoinstruct:train:17f0b592dc4fb4de | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1c(Nc2c(C#N)cncc2C=Cc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)ccc2[nH]ccc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a ... | <SMILES> Cc1c(Nc2c(C#N)cncc2C=CCCN2CCC(N)CC2)ccc2[nH]ccc12 </SMILES> | {"source_smiles": "Cc1c(Nc2c(C#N)cncc2C=Cc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)ccc2[nH]ccc12", "properties": {"plogp": {"source": 1.92, "target": 1.56, "change": -0.36}, "qed": {"source": 0.39, "target": 0.57, "change": 0.18}, "drd2": {"source": 0.02, "target": 0.51, "change": 0.49}, "bbbp": {"source": 0.4, "target": 0.88, "c... | bbbp+drd2+qed | Cc1c(Nc2c(C#N)cncc2C=Cc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)ccc2[nH]ccc12 | Cc1c(Nc2c(C#N)cncc2C=CCCN2CCC(N)CC2)ccc2[nH]ccc12 | {
"plogp": {
"source": 1.92,
"target": 1.56,
"change": -0.36
},
"qed": {
"source": 0.39,
"target": 0.57,
"change": 0.18
},
"drd2": {
"source": 0.02,
"target": 0.51,
"change": 0.49
},
"bbbp": {
"source": 0.4,
"target": 0.88,
"change": 0.48
},
"mutagenicit... | 5 | train | seen | Cc1c(Nc2c(C#N)cncc2C=CCCN2CCC(N)CC2)ccc2[nH]ccc12 | bbbp+drd2+qed |
mumoinstruct:train:52cada4ad5e5e749 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCCc1cccc(C=NNC(=O)CN2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)c1O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILE... | <SMILES> CCCc1cccc(C=NNC(=O)CN2CCN(Cc3ccc(F)cc3)CC2)c1O </SMILES> | {"source_smiles": "CCCc1cccc(C=NNC(=O)CN2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)c1O", "properties": {"plogp": {"source": 0.1, "target": 1.32, "change": 1.22}, "qed": {"source": 0.37, "target": 0.52, "change": 0.15}, "drd2": {"source": 0.07, "target": 0.54, "change": 0.47}, "bbbp": {"source": 0.51, "target": 0.85, "change": 0.34... | bbbp+drd2+qed | CCCc1cccc(C=NNC(=O)CN2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)c1O | CCCc1cccc(C=NNC(=O)CN2CCN(Cc3ccc(F)cc3)CC2)c1O | {
"plogp": {
"source": 0.1,
"target": 1.32,
"change": 1.22
},
"qed": {
"source": 0.37,
"target": 0.52,
"change": 0.15
},
"drd2": {
"source": 0.07,
"target": 0.54,
"change": 0.47
},
"bbbp": {
"source": 0.51,
"target": 0.85,
"change": 0.34
},
"mutagenicity... | 5 | train | seen | CCCc1cccc(C=NNC(=O)CN2CCN(Cc3ccc(F)cc3)CC2)c1O | bbbp+drd2+qed |
mumoinstruct:train:7ac2d6239fc61e8e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1c(S(=O)(=O)NCc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)cnn1C </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SM... | <SMILES> CN1CCN(Cc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)CC1 </SMILES> | {"source_smiles": "Cc1c(S(=O)(=O)NCc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)cnn1C", "properties": {"plogp": {"source": 1.35, "target": 1.85, "change": 0.5}, "qed": {"source": 0.4, "target": 0.59, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.47, "change": 0.47}, "bbbp": {"source": 0.5, "target": 0.97, "change": 0.47... | bbbp+drd2+qed | Cc1c(S(=O)(=O)NCc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)cnn1C | CN1CCN(Cc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)CC1 | {
"plogp": {
"source": 1.35,
"target": 1.85,
"change": 0.5
},
"qed": {
"source": 0.4,
"target": 0.59,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0.47,
"change": 0.47
},
"bbbp": {
"source": 0.5,
"target": 0.97,
"change": 0.47
},
"mutagenicity": {
... | 2 | train | seen | CN1CCN(Cc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:5dfb43065cd54875 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nc(Nc2ccccc2-n2cccn2)c2cc[nH]c2n1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a val... | <SMILES> COc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nc(N2CCc3ccccc32)c2cc[nH]c2n1 </SMILES> | {"source_smiles": "COc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nc(Nc2ccccc2-n2cccn2)c2cc[nH]c2n1", "properties": {"plogp": {"source": 2.33, "target": 2.3, "change": -0.03}, "qed": {"source": 0.26, "target": 0.4, "change": 0.14}, "drd2": {"source": 0.07, "target": 0.32, "change": 0.25}, "bbbp": {"source": 0.4, "target": 0.67, "change... | bbbp+drd2+qed | COc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nc(Nc2ccccc2-n2cccn2)c2cc[nH]c2n1 | COc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nc(N2CCc3ccccc32)c2cc[nH]c2n1 | {
"plogp": {
"source": 2.33,
"target": 2.3,
"change": -0.03
},
"qed": {
"source": 0.26,
"target": 0.4,
"change": 0.14
},
"drd2": {
"source": 0.07,
"target": 0.32,
"change": 0.25
},
"bbbp": {
"source": 0.4,
"target": 0.67,
"change": 0.27
},
"mutagenicity"... | 2 | train | seen | COc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nc(N2CCc3ccccc32)c2cc[nH]c2n1 | bbbp+drd2+qed |
mumoinstruct:train:51ba2dca6fbced0a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Cc1ccccc1)Oc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a val... | <SMILES> Fc1ccc(Cn2c(NC3CCN(CCc4cccc5ccccc45)CC3)nc3ccccc32)cc1 </SMILES> | {"source_smiles": "O=C(Cc1ccccc1)Oc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1", "properties": {"plogp": {"source": 3.71, "target": 3.9, "change": 0.19}, "qed": {"source": 0.16, "target": 0.29, "change": 0.13}, "drd2": {"source": 0.12, "target": 0.43, "change": 0.31}, "bbbp": {"source": 0.71, "target": 0.95, "chang... | bbbp+drd2+qed | O=C(Cc1ccccc1)Oc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 | Fc1ccc(Cn2c(NC3CCN(CCc4cccc5ccccc45)CC3)nc3ccccc32)cc1 | {
"plogp": {
"source": 3.71,
"target": 3.9,
"change": 0.19
},
"qed": {
"source": 0.16,
"target": 0.29,
"change": 0.13
},
"drd2": {
"source": 0.12,
"target": 0.43,
"change": 0.31
},
"bbbp": {
"source": 0.71,
"target": 0.95,
"change": 0.24
},
"mutagenicity... | 0 | train | seen | Fc1ccc(Cn2c(NC3CCN(CCc4cccc5ccccc45)CC3)nc3ccccc32)cc1 | bbbp+drd2+qed |
mumoinstruct:train:95609e9936c435a1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2ccoc2)c2ccc(CO)cc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMIL... | <SMILES> CCNC(=O)c1ccc(C(Br)=C2CC3CCC(C2)N3Cc2ccoc2)cc1 </SMILES> | {"source_smiles": "CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2ccoc2)c2ccc(CO)cc2)cc1", "properties": {"plogp": {"source": 0.81, "target": 0.54, "change": -0.27}, "qed": {"source": 0.52, "target": 0.73, "change": 0.21}, "drd2": {"source": 0.07, "target": 0.28, "change": 0.21}, "bbbp": {"source": 0.53, "target": 0.94, "change": 0... | bbbp+drd2+qed | CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2ccoc2)c2ccc(CO)cc2)cc1 | CCNC(=O)c1ccc(C(Br)=C2CC3CCC(C2)N3Cc2ccoc2)cc1 | {
"plogp": {
"source": 0.81,
"target": 0.54,
"change": -0.27
},
"qed": {
"source": 0.52,
"target": 0.73,
"change": 0.21
},
"drd2": {
"source": 0.07,
"target": 0.28,
"change": 0.21
},
"bbbp": {
"source": 0.53,
"target": 0.94,
"change": 0.41
},
"mutagenici... | 1 | train | seen | CCNC(=O)c1ccc(C(Br)=C2CC3CCC(C2)N3Cc2ccoc2)cc1 | bbbp+drd2+qed |
mumoinstruct:train:f9d5743e20c6bdda | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)Cc1ccc(OC2(C)CCN(Cc3ccc(-c4ccccn4)cc3)C2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES re... | <SMILES> CC1(Oc2ccccc2)CCN(Cc2ccc(-c3ccccn3)cc2)C1 </SMILES> | {"source_smiles": "COC(=O)Cc1ccc(OC2(C)CCN(Cc3ccc(-c4ccccn4)cc3)C2)cc1", "properties": {"plogp": {"source": 1.86, "target": 2.28, "change": 0.42}, "qed": {"source": 0.53, "target": 0.67, "change": 0.14}, "drd2": {"source": 0.24, "target": 0.82, "change": 0.58}, "bbbp": {"source": 0.73, "target": 0.94, "change": 0.21}, ... | bbbp+drd2+qed | COC(=O)Cc1ccc(OC2(C)CCN(Cc3ccc(-c4ccccn4)cc3)C2)cc1 | CC1(Oc2ccccc2)CCN(Cc2ccc(-c3ccccn3)cc2)C1 | {
"plogp": {
"source": 1.86,
"target": 2.28,
"change": 0.42
},
"qed": {
"source": 0.53,
"target": 0.67,
"change": 0.14
},
"drd2": {
"source": 0.24,
"target": 0.82,
"change": 0.58
},
"bbbp": {
"source": 0.73,
"target": 0.94,
"change": 0.21
},
"mutagenicit... | 0 | train | seen | CC1(Oc2ccccc2)CCN(Cc2ccc(-c3ccccn3)cc2)C1 | bbbp+drd2+qed |
mumoinstruct:train:6d1634278d68effa | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(c1ccc(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only... | <SMILES> CCCN1CCN(c2ccc(C(=O)c3c(-c4ccc(O)cc4)sc4cc(O)ccc34)cc2)CC1 </SMILES> | {"source_smiles": "O=C(c1ccc(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12", "properties": {"plogp": {"source": 3.54, "target": 3.22, "change": -0.32}, "qed": {"source": 0.14, "target": 0.35, "change": 0.21}, "drd2": {"source": 0.02, "target": 0.51, "change": 0.49}, "bbbp": {"source": 0.09, "targe... | bbbp+drd2+qed | O=C(c1ccc(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12 | CCCN1CCN(c2ccc(C(=O)c3c(-c4ccc(O)cc4)sc4cc(O)ccc34)cc2)CC1 | {
"plogp": {
"source": 3.54,
"target": 3.22,
"change": -0.32
},
"qed": {
"source": 0.14,
"target": 0.35,
"change": 0.21
},
"drd2": {
"source": 0.02,
"target": 0.51,
"change": 0.49
},
"bbbp": {
"source": 0.09,
"target": 0.47,
"change": 0.38
},
"mutagenici... | 0 | train | seen | CCCN1CCN(c2ccc(C(=O)c3c(-c4ccc(O)cc4)sc4cc(O)ccc34)cc2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:cce80b70b66b0720 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(Oc1c[nH]c(=O)c(C(=O)Nc2ccc(N3CCN(C)CC3)nc2)c1)c1c(Cl)ccc(F)c1Cl </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a ... | <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)Nc2ccc(N3CCN(C)CC3)nc2)c1)c1c(Cl)ccc(F)c1Cl", "properties": {"plogp": {"source": 1.33, "target": 0.99, "change": -0.34}, "qed": {"source": 0.47, "target": 0.69, "change": 0.22}, "drd2": {"source": 0.25, "target": 0.62, "change": 0.37}, "bbbp": {"source": 0.43, "target": 0.83, "... | bbbp+drd2+qed | CC(Oc1c[nH]c(=O)c(C(=O)Nc2ccc(N3CCN(C)CC3)nc2)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": 1.33,
"target": 0.99,
"change": -0.34
},
"qed": {
"source": 0.47,
"target": 0.69,
"change": 0.22
},
"drd2": {
"source": 0.25,
"target": 0.62,
"change": 0.37
},
"bbbp": {
"source": 0.43,
"target": 0.83,
"change": 0.4
},
"mutagenicit... | 4 | train | seen | CC(Oc1c[nH]c(=O)c(C(=O)NC2CCN(C)CC2)c1)c1c(Cl)ccc(F)c1Cl | bbbp+drd2+qed |
mumoinstruct:train:c3dd1190fa4244ee | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)Nc3c(C)noc3C)cc2F)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a vali... | <SMILES> CCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(-c3nc(C)no3)cc2F)CC1 </SMILES> | {"source_smiles": "CCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)Nc3c(C)noc3C)cc2F)CC1", "properties": {"plogp": {"source": 1.82, "target": 1.35, "change": -0.47}, "qed": {"source": 0.44, "target": 0.54, "change": 0.1}, "drd2": {"source": 0.05, "target": 0.4, "change": 0.35}, "bbbp": {"source": 0.66, "target": 0.92, "change... | bbbp+drd2+qed | CCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)Nc3c(C)noc3C)cc2F)CC1 | CCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(-c3nc(C)no3)cc2F)CC1 | {
"plogp": {
"source": 1.82,
"target": 1.35,
"change": -0.47
},
"qed": {
"source": 0.44,
"target": 0.54,
"change": 0.1
},
"drd2": {
"source": 0.05,
"target": 0.4,
"change": 0.35
},
"bbbp": {
"source": 0.66,
"target": 0.92,
"change": 0.26
},
"mutagenicity... | 5 | train | seen | CCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(-c3nc(C)no3)cc2F)CC1 | bbbp+drd2+qed |
mumoinstruct:train:0d94a14b182aac5e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1nc2cc(Cl)ccc2c(OCc2ccc3ccccc3n2)c1-c1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES represe... | <SMILES> CN(C)CCCOc1c(-c2ccccc2)c(O)nc2cc(Cl)ccc12 </SMILES> | {"source_smiles": "Oc1nc2cc(Cl)ccc2c(OCc2ccc3ccccc3n2)c1-c1ccccc1", "properties": {"plogp": {"source": 3.77, "target": 2.57, "change": -1.2}, "qed": {"source": 0.37, "target": 0.66, "change": 0.29}, "drd2": {"source": 0.01, "target": 0.23, "change": 0.22}, "bbbp": {"source": 0.26, "target": 0.92, "change": 0.66}, "muta... | bbbp+drd2+qed | Oc1nc2cc(Cl)ccc2c(OCc2ccc3ccccc3n2)c1-c1ccccc1 | CN(C)CCCOc1c(-c2ccccc2)c(O)nc2cc(Cl)ccc12 | {
"plogp": {
"source": 3.77,
"target": 2.57,
"change": -1.2
},
"qed": {
"source": 0.37,
"target": 0.66,
"change": 0.29
},
"drd2": {
"source": 0.01,
"target": 0.23,
"change": 0.22
},
"bbbp": {
"source": 0.26,
"target": 0.92,
"change": 0.66
},
"mutagenicit... | 4 | train | seen | CN(C)CCCOc1c(-c2ccccc2)c(O)nc2cc(Cl)ccc12 | bbbp+drd2+qed |
mumoinstruct:train:d080a0e0ac3a690a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)c1ccc2c(C(=O)NCC(O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only cont... | <SMILES> O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c2ccccc12 </SMILES> | {"source_smiles": "CS(=O)(=O)c1ccc2c(C(=O)NCC(O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1", "properties": {"plogp": {"source": 0.35, "target": 1.62, "change": 1.27}, "qed": {"source": 0.38, "target": 0.49, "change": 0.11}, "drd2": {"source": 0.42, "target": 0.92, "change": 0.5}, "bbbp": {"source": 0.36, "target": 0.7... | bbbp+drd2+qed | CS(=O)(=O)c1ccc2c(C(=O)NCC(O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1 | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c2ccccc12 | {
"plogp": {
"source": 0.35,
"target": 1.62,
"change": 1.27
},
"qed": {
"source": 0.38,
"target": 0.49,
"change": 0.11
},
"drd2": {
"source": 0.42,
"target": 0.92,
"change": 0.5
},
"bbbp": {
"source": 0.36,
"target": 0.74,
"change": 0.38
},
"mutagenicity... | 4 | train | seen | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c2ccccc12 | bbbp+drd2+qed |
mumoinstruct:train:7be27f967d47b88f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2c(Oc3ccc(CC(=O)NN=Cc4ccc[nH]4)cc3F)ccnc2cc1OCCCN1CCOCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a vali... | <SMILES> COc1cc2c(Oc3ccc(N)cc3F)ccnc2cc1OCCCN1CCOCC1 </SMILES> | {"source_smiles": "COc1cc2c(Oc3ccc(CC(=O)NN=Cc4ccc[nH]4)cc3F)ccnc2cc1OCCCN1CCOCC1", "properties": {"plogp": {"source": 1.63, "target": 1.95, "change": 0.32}, "qed": {"source": 0.15, "target": 0.43, "change": 0.28}, "drd2": {"source": 0.08, "target": 0.45, "change": 0.37}, "bbbp": {"source": 0.55, "target": 0.94, "chang... | bbbp+drd2+qed | COc1cc2c(Oc3ccc(CC(=O)NN=Cc4ccc[nH]4)cc3F)ccnc2cc1OCCCN1CCOCC1 | COc1cc2c(Oc3ccc(N)cc3F)ccnc2cc1OCCCN1CCOCC1 | {
"plogp": {
"source": 1.63,
"target": 1.95,
"change": 0.32
},
"qed": {
"source": 0.15,
"target": 0.43,
"change": 0.28
},
"drd2": {
"source": 0.08,
"target": 0.45,
"change": 0.37
},
"bbbp": {
"source": 0.55,
"target": 0.94,
"change": 0.39
},
"mutagenicit... | 5 | train | seen | COc1cc2c(Oc3ccc(N)cc3F)ccnc2cc1OCCCN1CCOCC1 | bbbp+drd2+qed |
mumoinstruct:train:73918c038e0e1857 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1c2oc(-c3ccc(Cl)cc3)cc2Cc2cc(N3CCNCC3)ccc2N1Cc1ccccc1-c1cccnc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a v... | <SMILES> O=C1c2oc(-c3ccc(Cl)cc3)cc2Cc2cc(N3CCNCC3)ccc2N1CC(F)F </SMILES> | {"source_smiles": "O=C1c2oc(-c3ccc(Cl)cc3)cc2Cc2cc(N3CCNCC3)ccc2N1Cc1ccccc1-c1cccnc1", "properties": {"plogp": {"source": -0.08, "target": -1.53, "change": -1.45}, "qed": {"source": 0.26, "target": 0.61, "change": 0.35}, "drd2": {"source": 0.02, "target": 0.39, "change": 0.37}, "bbbp": {"source": 0.64, "target": 0.88, ... | bbbp+drd2+qed | O=C1c2oc(-c3ccc(Cl)cc3)cc2Cc2cc(N3CCNCC3)ccc2N1Cc1ccccc1-c1cccnc1 | O=C1c2oc(-c3ccc(Cl)cc3)cc2Cc2cc(N3CCNCC3)ccc2N1CC(F)F | {
"plogp": {
"source": -0.08,
"target": -1.53,
"change": -1.45
},
"qed": {
"source": 0.26,
"target": 0.61,
"change": 0.35
},
"drd2": {
"source": 0.02,
"target": 0.39,
"change": 0.37
},
"bbbp": {
"source": 0.64,
"target": 0.88,
"change": 0.24
},
"mutageni... | 0 | train | seen | O=C1c2oc(-c3ccc(Cl)cc3)cc2Cc2cc(N3CCNCC3)ccc2N1CC(F)F | bbbp+drd2+qed |
mumoinstruct:train:abd9eb68229c9c45 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Cc1cn(-c2cccc(C(F)(F)F)c2)nc1-c1ccc(Cl)c(Cl)c1)N(Cc1ccccc1)Cc1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only cont... | <SMILES> CN1CCN(C(=O)Cc2cn(-c3cccc(C(F)(F)F)c3)nc2-c2ccc(Cl)c(Cl)c2)CC1 </SMILES> | {"source_smiles": "O=C(Cc1cn(-c2cccc(C(F)(F)F)c2)nc1-c1ccc(Cl)c(Cl)c1)N(Cc1ccccc1)Cc1ccccc1", "properties": {"plogp": {"source": 5.17, "target": 2.8, "change": -2.37}, "qed": {"source": 0.18, "target": 0.5, "change": 0.32}, "drd2": {"source": 0.02, "target": 0.25, "change": 0.23}, "bbbp": {"source": 0.68, "target": 0.9... | bbbp+drd2+qed | O=C(Cc1cn(-c2cccc(C(F)(F)F)c2)nc1-c1ccc(Cl)c(Cl)c1)N(Cc1ccccc1)Cc1ccccc1 | CN1CCN(C(=O)Cc2cn(-c3cccc(C(F)(F)F)c3)nc2-c2ccc(Cl)c(Cl)c2)CC1 | {
"plogp": {
"source": 5.17,
"target": 2.8,
"change": -2.37
},
"qed": {
"source": 0.18,
"target": 0.5,
"change": 0.32
},
"drd2": {
"source": 0.02,
"target": 0.25,
"change": 0.23
},
"bbbp": {
"source": 0.68,
"target": 0.95,
"change": 0.27
},
"mutagenicity... | 1 | train | seen | CN1CCN(C(=O)Cc2cn(-c3cccc(C(F)(F)F)c3)nc2-c2ccc(Cl)c(Cl)c2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:c065162e4f6cd8c6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(C=CC(=O)OCCCOc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)ccc1O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain... | <SMILES> CCCN(CCC)CCCOc1c(OC)ccc2cc3[n+](cc12)CCc1cc2c(cc1-3)OCO2 </SMILES> | {"source_smiles": "COc1cc(C=CC(=O)OCCCOc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)ccc1O", "properties": {"plogp": {"source": 1.76, "target": 1.99, "change": 0.23}, "qed": {"source": 0.14, "target": 0.31, "change": 0.17}, "drd2": {"source": 0.02, "target": 0.3, "change": 0.28}, "bbbp": {"source": 0.34, "target": 0.9, "... | bbbp+drd2+qed | COc1cc(C=CC(=O)OCCCOc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)ccc1O | CCCN(CCC)CCCOc1c(OC)ccc2cc3[n+](cc12)CCc1cc2c(cc1-3)OCO2 | {
"plogp": {
"source": 1.76,
"target": 1.99,
"change": 0.23
},
"qed": {
"source": 0.14,
"target": 0.31,
"change": 0.17
},
"drd2": {
"source": 0.02,
"target": 0.3,
"change": 0.28
},
"bbbp": {
"source": 0.34,
"target": 0.9,
"change": 0.56
},
"mutagenicity"... | 5 | train | seen | CCCN(CCC)CCCOc1c(OC)ccc2cc3[n+](cc12)CCc1cc2c(cc1-3)OCO2 | bbbp+drd2+qed |
mumoinstruct:train:2ff86b0faa63f474 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=S(=O)(NCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2)c1ccc2ccccc2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a v... | <SMILES> CN(C)CCCS(=O)(=O)NCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2 </SMILES> | {"source_smiles": "O=S(=O)(NCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2)c1ccc2ccccc2c1", "properties": {"plogp": {"source": 2.67, "target": 0.9, "change": -1.77}, "qed": {"source": 0.26, "target": 0.45, "change": 0.19}, "drd2": {"source": 0.12, "target": 0.33, "change": 0.21}, "bbbp": {"source": 0.55, "target": 0.84, "ch... | bbbp+drd2+qed | O=S(=O)(NCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2)c1ccc2ccccc2c1 | CN(C)CCCS(=O)(=O)NCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2 | {
"plogp": {
"source": 2.67,
"target": 0.9,
"change": -1.77
},
"qed": {
"source": 0.26,
"target": 0.45,
"change": 0.19
},
"drd2": {
"source": 0.12,
"target": 0.33,
"change": 0.21
},
"bbbp": {
"source": 0.55,
"target": 0.84,
"change": 0.29
},
"mutagenicit... | 1 | train | seen | CN(C)CCCS(=O)(=O)NCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2 | bbbp+drd2+qed |
mumoinstruct:train:c7db0fbd2ba2c0e5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1C(=O)N(Cc2ccc(-c3ccccc3)cc2)c2ccc(OCc3ccccc3)cc21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES ... | <SMILES> CC1CCCN(COc2ccc3c(c2)C(=O)C(=O)N3Cc2ccc(-c3ccccc3)cc2)C1 </SMILES> | {"source_smiles": "O=C1C(=O)N(Cc2ccc(-c3ccccc3)cc2)c2ccc(OCc3ccccc3)cc21", "properties": {"plogp": {"source": 3.74, "target": 2.44, "change": -1.3}, "qed": {"source": 0.38, "target": 0.5, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.29, "change": 0.28}, "bbbp": {"source": 0.53, "target": 0.94, "change": 0.41},... | bbbp+drd2+qed | O=C1C(=O)N(Cc2ccc(-c3ccccc3)cc2)c2ccc(OCc3ccccc3)cc21 | CC1CCCN(COc2ccc3c(c2)C(=O)C(=O)N3Cc2ccc(-c3ccccc3)cc2)C1 | {
"plogp": {
"source": 3.74,
"target": 2.44,
"change": -1.3
},
"qed": {
"source": 0.38,
"target": 0.5,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0.29,
"change": 0.28
},
"bbbp": {
"source": 0.53,
"target": 0.94,
"change": 0.41
},
"mutagenicity... | 2 | train | seen | CC1CCCN(COc2ccc3c(c2)C(=O)C(=O)N3Cc2ccc(-c3ccccc3)cc2)C1 | bbbp+drd2+qed |
mumoinstruct:train:34b0dd57b444f49d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(CCCNC(=O)CO)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES ... | <SMILES> CC(CCCN1CCN(C)CC1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 </SMILES> | {"source_smiles": "CC(CCCNC(=O)CO)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1", "properties": {"plogp": {"source": 0.62, "target": 1.43, "change": 0.81}, "qed": {"source": 0.46, "target": 0.56, "change": 0.1}, "drd2": {"source": 0.0, "target": 0.96, "change": 0.96}, "bbbp": {"source": 0.39, "target": 0.83, "change": 0.44}, ... | bbbp+drd2+qed | CC(CCCNC(=O)CO)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 | CC(CCCN1CCN(C)CC1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 | {
"plogp": {
"source": 0.62,
"target": 1.43,
"change": 0.81
},
"qed": {
"source": 0.46,
"target": 0.56,
"change": 0.1
},
"drd2": {
"source": 0,
"target": 0.96,
"change": 0.96
},
"bbbp": {
"source": 0.39,
"target": 0.83,
"change": 0.44
},
"mutagenicity": ... | 5 | train | seen | CC(CCCN1CCN(C)CC1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 | bbbp+drd2+qed |
mumoinstruct:train:007dbaba4284fb16 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2c(Nc3ccc(Sc4nccs4)c(Cl)c3)c(C#N)cnc2cc1OCCCN1CCOCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SM... | <SMILES> COc1cc2c(Nc3ccc(Cl)cc3Cl)c(C#N)cnc2cc1OCCCN1CCOCC1 </SMILES> | {"source_smiles": "COc1cc2c(Nc3ccc(Sc4nccs4)c(Cl)c3)c(C#N)cnc2cc1OCCCN1CCOCC1", "properties": {"plogp": {"source": 3.0, "target": 2.8, "change": -0.2}, "qed": {"source": 0.22, "target": 0.43, "change": 0.21}, "drd2": {"source": 0.07, "target": 0.4, "change": 0.33}, "bbbp": {"source": 0.57, "target": 0.82, "change": 0.2... | bbbp+drd2+qed | COc1cc2c(Nc3ccc(Sc4nccs4)c(Cl)c3)c(C#N)cnc2cc1OCCCN1CCOCC1 | COc1cc2c(Nc3ccc(Cl)cc3Cl)c(C#N)cnc2cc1OCCCN1CCOCC1 | {
"plogp": {
"source": 3,
"target": 2.8,
"change": -0.2
},
"qed": {
"source": 0.22,
"target": 0.43,
"change": 0.21
},
"drd2": {
"source": 0.07,
"target": 0.4,
"change": 0.33
},
"bbbp": {
"source": 0.57,
"target": 0.82,
"change": 0.25
},
"mutagenicity": {... | 4 | train | seen | COc1cc2c(Nc3ccc(Cl)cc3Cl)c(C#N)cnc2cc1OCCCN1CCOCC1 | bbbp+drd2+qed |
mumoinstruct:train:e13fdf960666d684 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(C(=O)N1CCC(F)C1)C(C(=O)NCCO)c1ccc(-c2ccc(F)cc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES ... | <SMILES> CN(C)CC(c1ccc(-c2ccc(F)cc2)cc1)C(N)C(=O)N1CCC(F)C1 </SMILES> | {"source_smiles": "NC(C(=O)N1CCC(F)C1)C(C(=O)NCCO)c1ccc(-c2ccc(F)cc2)cc1", "properties": {"plogp": {"source": -0.84, "target": 0.2, "change": 1.04}, "qed": {"source": 0.64, "target": 0.83, "change": 0.19}, "drd2": {"source": 0.01, "target": 0.25, "change": 0.24}, "bbbp": {"source": 0.52, "target": 0.96, "change": 0.44}... | bbbp+drd2+qed | NC(C(=O)N1CCC(F)C1)C(C(=O)NCCO)c1ccc(-c2ccc(F)cc2)cc1 | CN(C)CC(c1ccc(-c2ccc(F)cc2)cc1)C(N)C(=O)N1CCC(F)C1 | {
"plogp": {
"source": -0.84,
"target": 0.2,
"change": 1.04
},
"qed": {
"source": 0.64,
"target": 0.83,
"change": 0.19
},
"drd2": {
"source": 0.01,
"target": 0.25,
"change": 0.24
},
"bbbp": {
"source": 0.52,
"target": 0.96,
"change": 0.44
},
"mutagenicit... | 4 | train | seen | CN(C)CC(c1ccc(-c2ccc(F)cc2)cc1)C(N)C(=O)N1CCC(F)C1 | bbbp+drd2+qed |
mumoinstruct:train:2983859e147fffad | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)OC(=O)N1CCc2ccc(C#Cc3ccc4c(Cl)c(CN)sc4c3)cc2C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES... | <SMILES> NCc1sc2cc(C#Cc3ccc4c(c3)CN(CC(F)F)CC4)ccc2c1Cl </SMILES> | {"source_smiles": "CC(C)(C)OC(=O)N1CCc2ccc(C#Cc3ccc4c(Cl)c(CN)sc4c3)cc2C1", "properties": {"plogp": {"source": 2.73, "target": 2.09, "change": -0.64}, "qed": {"source": 0.48, "target": 0.61, "change": 0.13}, "drd2": {"source": 0.05, "target": 0.74, "change": 0.69}, "bbbp": {"source": 0.66, "target": 0.94, "change": 0.2... | bbbp+drd2+qed | CC(C)(C)OC(=O)N1CCc2ccc(C#Cc3ccc4c(Cl)c(CN)sc4c3)cc2C1 | NCc1sc2cc(C#Cc3ccc4c(c3)CN(CC(F)F)CC4)ccc2c1Cl | {
"plogp": {
"source": 2.73,
"target": 2.09,
"change": -0.64
},
"qed": {
"source": 0.48,
"target": 0.61,
"change": 0.13
},
"drd2": {
"source": 0.05,
"target": 0.74,
"change": 0.69
},
"bbbp": {
"source": 0.66,
"target": 0.94,
"change": 0.28
},
"mutagenici... | 1 | train | seen | NCc1sc2cc(C#Cc3ccc4c(c3)CN(CC(F)F)CC4)ccc2c1Cl | bbbp+drd2+qed |
mumoinstruct:train:7f5285a405800cad | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2ncc(F)c(CCN3CC(O)C(CNCc4ccc5oc(=O)ccc5c4)C3)c2n1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMIL... | <SMILES> COc1ccc2ncc(F)c(CCN3CC(O)C(CNCc4ccc(F)cc4)C3)c2n1 </SMILES> | {"source_smiles": "COc1ccc2ncc(F)c(CCN3CC(O)C(CNCc4ccc5oc(=O)ccc5c4)C3)c2n1", "properties": {"plogp": {"source": -0.44, "target": -0.16, "change": 0.28}, "qed": {"source": 0.37, "target": 0.57, "change": 0.2}, "drd2": {"source": 0.11, "target": 0.66, "change": 0.55}, "bbbp": {"source": 0.52, "target": 0.75, "change": 0... | bbbp+drd2+qed | COc1ccc2ncc(F)c(CCN3CC(O)C(CNCc4ccc5oc(=O)ccc5c4)C3)c2n1 | COc1ccc2ncc(F)c(CCN3CC(O)C(CNCc4ccc(F)cc4)C3)c2n1 | {
"plogp": {
"source": -0.44,
"target": -0.16,
"change": 0.28
},
"qed": {
"source": 0.37,
"target": 0.57,
"change": 0.2
},
"drd2": {
"source": 0.11,
"target": 0.66,
"change": 0.55
},
"bbbp": {
"source": 0.52,
"target": 0.75,
"change": 0.23
},
"mutagenici... | 5 | train | seen | COc1ccc2ncc(F)c(CCN3CC(O)C(CNCc4ccc(F)cc4)C3)c2n1 | bbbp+drd2+qed |
mumoinstruct:train:8a5422eec67c5c5c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc(N4CC[N+](C)([O-])CC4)ccc3OC(F)(F)F)ncc1CC2 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only conta... | <SMILES> CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)CC1 </SMILES> | {"source_smiles": "Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc(N4CC[N+](C)([O-])CC4)ccc3OC(F)(F)F)ncc1CC2", "properties": {"plogp": {"source": -0.18, "target": 0.31, "change": 0.49}, "qed": {"source": 0.39, "target": 0.55, "change": 0.16}, "drd2": {"source": 0.04, "target": 0.32, "change": 0.28}, "bbbp": {"source": 0.46, "target": 0.... | bbbp+drd2+qed | Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc(N4CC[N+](C)([O-])CC4)ccc3OC(F)(F)F)ncc1CC2 | CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)CC1 | {
"plogp": {
"source": -0.18,
"target": 0.31,
"change": 0.49
},
"qed": {
"source": 0.39,
"target": 0.55,
"change": 0.16
},
"drd2": {
"source": 0.04,
"target": 0.32,
"change": 0.28
},
"bbbp": {
"source": 0.46,
"target": 0.87,
"change": 0.41
},
"mutagenici... | 4 | train | seen | CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:75f5e6b13f502bb0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1C(NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1c1ccc(-c2cccnc2)cc1F </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid S... | <SMILES> CC(c1ccc(N2CCC(NS(=O)(=O)c3ccc4cc(Cl)ccc4c3)C2=O)c(F)c1)N1CCC1 </SMILES> | {"source_smiles": "O=C1C(NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1c1ccc(-c2cccnc2)cc1F", "properties": {"plogp": {"source": 1.98, "target": 1.35, "change": -0.63}, "qed": {"source": 0.43, "target": 0.54, "change": 0.11}, "drd2": {"source": 0.02, "target": 0.69, "change": 0.67}, "bbbp": {"source": 0.59, "target": 0.87, "change"... | bbbp+drd2+qed | O=C1C(NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1c1ccc(-c2cccnc2)cc1F | CC(c1ccc(N2CCC(NS(=O)(=O)c3ccc4cc(Cl)ccc4c3)C2=O)c(F)c1)N1CCC1 | {
"plogp": {
"source": 1.98,
"target": 1.35,
"change": -0.63
},
"qed": {
"source": 0.43,
"target": 0.54,
"change": 0.11
},
"drd2": {
"source": 0.02,
"target": 0.69,
"change": 0.67
},
"bbbp": {
"source": 0.59,
"target": 0.87,
"change": 0.28
},
"mutagenici... | 1 | train | seen | CC(c1ccc(N2CCC(NS(=O)(=O)c3ccc4cc(Cl)ccc4c3)C2=O)c(F)c1)N1CCC1 | bbbp+drd2+qed |
mumoinstruct:train:3cd6e4ce5ca2a05d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(C)c2c(c1)c(-c1ccccc1)c(-c1ccccc1)n2CC(O)Cn1cnc(-c2ccccc2)c1-c1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only co... | <SMILES> Cc1cc(C)c2c(c1)c(-c1ccccc1)c(-c1ccccc1)n2CC(O)CN1CCN(CCO)CC1 </SMILES> | {"source_smiles": "Cc1cc(C)c2c(c1)c(-c1ccccc1)c(-c1ccccc1)n2CC(O)Cn1cnc(-c2ccccc2)c1-c1ccccc1", "properties": {"plogp": {"source": 4.79, "target": 1.8, "change": -2.99}, "qed": {"source": 0.2, "target": 0.39, "change": 0.19}, "drd2": {"source": 0.03, "target": 0.43, "change": 0.4}, "bbbp": {"source": 0.27, "target": 0.... | bbbp+drd2+qed | Cc1cc(C)c2c(c1)c(-c1ccccc1)c(-c1ccccc1)n2CC(O)Cn1cnc(-c2ccccc2)c1-c1ccccc1 | Cc1cc(C)c2c(c1)c(-c1ccccc1)c(-c1ccccc1)n2CC(O)CN1CCN(CCO)CC1 | {
"plogp": {
"source": 4.79,
"target": 1.8,
"change": -2.99
},
"qed": {
"source": 0.2,
"target": 0.39,
"change": 0.19
},
"drd2": {
"source": 0.03,
"target": 0.43,
"change": 0.4
},
"bbbp": {
"source": 0.27,
"target": 0.77,
"change": 0.5
},
"mutagenicity":... | 2 | train | seen | Cc1cc(C)c2c(c1)c(-c1ccccc1)c(-c1ccccc1)n2CC(O)CN1CCN(CCO)CC1 | bbbp+drd2+qed |
mumoinstruct:train:c43d32f635c81c83 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(N)c(Cl)cc1NC(=O)C1CCN(Cc2ccc(OCc3ccccc3)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES... | <SMILES> CCCN1CCC(C(=O)Nc2cc(Cl)c(N)cc2OC)CC1 </SMILES> | {"source_smiles": "COc1cc(N)c(Cl)cc1NC(=O)C1CCN(Cc2ccc(OCc3ccccc3)cc2)CC1", "properties": {"plogp": {"source": 3.35, "target": 1.78, "change": -1.57}, "qed": {"source": 0.43, "target": 0.82, "change": 0.39}, "drd2": {"source": 0.06, "target": 0.42, "change": 0.36}, "bbbp": {"source": 0.77, "target": 0.98, "change": 0.2... | bbbp+drd2+qed | COc1cc(N)c(Cl)cc1NC(=O)C1CCN(Cc2ccc(OCc3ccccc3)cc2)CC1 | CCCN1CCC(C(=O)Nc2cc(Cl)c(N)cc2OC)CC1 | {
"plogp": {
"source": 3.35,
"target": 1.78,
"change": -1.57
},
"qed": {
"source": 0.43,
"target": 0.82,
"change": 0.39
},
"drd2": {
"source": 0.06,
"target": 0.42,
"change": 0.36
},
"bbbp": {
"source": 0.77,
"target": 0.98,
"change": 0.21
},
"mutagenici... | 5 | train | seen | CCCN1CCC(C(=O)Nc2cc(Cl)c(N)cc2OC)CC1 | bbbp+drd2+qed |
mumoinstruct:train:28a87f7ed298884c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Nc1nccc(C2CCN(CCO)C2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES representation of the modified... | <SMILES> Nc1nccc(C2CCN(CC3CC3)C2)n1 </SMILES> | {"source_smiles": "Nc1nccc(C2CCN(CCO)C2)n1", "properties": {"plogp": {"source": -1.51, "target": -0.5, "change": 1.01}, "qed": {"source": 0.72, "target": 0.83, "change": 0.11}, "drd2": {"source": 0.07, "target": 0.45, "change": 0.38}, "bbbp": {"source": 0.77, "target": 0.99, "change": 0.22}, "mutagenicity": {"source": ... | bbbp+drd2+qed | Nc1nccc(C2CCN(CCO)C2)n1 | Nc1nccc(C2CCN(CC3CC3)C2)n1 | {
"plogp": {
"source": -1.51,
"target": -0.5,
"change": 1.01
},
"qed": {
"source": 0.72,
"target": 0.83,
"change": 0.11
},
"drd2": {
"source": 0.07,
"target": 0.45,
"change": 0.38
},
"bbbp": {
"source": 0.77,
"target": 0.99,
"change": 0.22
},
"mutagenici... | 2 | train | seen | Nc1nccc(C2CCN(CC3CC3)C2)n1 | bbbp+drd2+qed |
mumoinstruct:train:a96ede5fc65bb85a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1ccc(CN2C3CCC2CC(Nc2ccc(Oc4ccc(-c5ncco5)cc4)cc2)C3)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid... | <SMILES> O=C(O)c1ccc(CN2C3CCC2CC(Nc2ccc(Cc4ccncc4)cc2)C3)cc1 </SMILES> | {"source_smiles": "O=C(O)c1ccc(CN2C3CCC2CC(Nc2ccc(Oc4ccc(-c5ncco5)cc4)cc2)C3)cc1", "properties": {"plogp": {"source": 1.92, "target": 1.16, "change": -0.76}, "qed": {"source": 0.29, "target": 0.56, "change": 0.27}, "drd2": {"source": 0.14, "target": 0.44, "change": 0.3}, "bbbp": {"source": 0.46, "target": 0.74, "change... | bbbp+drd2+qed | O=C(O)c1ccc(CN2C3CCC2CC(Nc2ccc(Oc4ccc(-c5ncco5)cc4)cc2)C3)cc1 | O=C(O)c1ccc(CN2C3CCC2CC(Nc2ccc(Cc4ccncc4)cc2)C3)cc1 | {
"plogp": {
"source": 1.92,
"target": 1.16,
"change": -0.76
},
"qed": {
"source": 0.29,
"target": 0.56,
"change": 0.27
},
"drd2": {
"source": 0.14,
"target": 0.44,
"change": 0.3
},
"bbbp": {
"source": 0.46,
"target": 0.74,
"change": 0.28
},
"mutagenicit... | 4 | train | seen | O=C(O)c1ccc(CN2C3CCC2CC(Nc2ccc(Cc4ccncc4)cc2)C3)cc1 | bbbp+drd2+qed |
mumoinstruct:train:682fa91682de5a79 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(CC(O)(Cn2cncn2)c2ccc(F)cc2F)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a va... | <SMILES> Cc1ccccc1C(=O)N1CCN(CC(O)(Cn2cncn2)c2ccc(F)cc2F)CC1 </SMILES> | {"source_smiles": "O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(CC(O)(Cn2cncn2)c2ccc(F)cc2F)CC1", "properties": {"plogp": {"source": -0.3, "target": 0.08, "change": 0.38}, "qed": {"source": 0.41, "target": 0.64, "change": 0.23}, "drd2": {"source": 0.04, "target": 0.28, "change": 0.24}, "bbbp": {"source": 0.5, "target": 0.77, "chan... | bbbp+drd2+qed | O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(CC(O)(Cn2cncn2)c2ccc(F)cc2F)CC1 | Cc1ccccc1C(=O)N1CCN(CC(O)(Cn2cncn2)c2ccc(F)cc2F)CC1 | {
"plogp": {
"source": -0.3,
"target": 0.08,
"change": 0.38
},
"qed": {
"source": 0.41,
"target": 0.64,
"change": 0.23
},
"drd2": {
"source": 0.04,
"target": 0.28,
"change": 0.24
},
"bbbp": {
"source": 0.5,
"target": 0.77,
"change": 0.27
},
"mutagenicity... | 1 | train | seen | Cc1ccccc1C(=O)N1CCN(CC(O)(Cn2cncn2)c2ccc(F)cc2F)CC1 | bbbp+drd2+qed |
mumoinstruct:train:b5c751b09dd2ae52 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#CNC(=NCc1cc[n+]([O-])cc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a... | <SMILES> CC(C)N=C(NC#N)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1 </SMILES> | {"source_smiles": "N#CNC(=NCc1cc[n+]([O-])cc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1", "properties": {"plogp": {"source": -2.17, "target": -1.48, "change": 0.69}, "qed": {"source": 0.12, "target": 0.25, "change": 0.13}, "drd2": {"source": 0.18, "target": 0.38, "change": 0.2}, "bbbp": {"source": 0.48, "target": 0.77, ... | bbbp+drd2+qed | N#CNC(=NCc1cc[n+]([O-])cc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1 | CC(C)N=C(NC#N)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1 | {
"plogp": {
"source": -2.17,
"target": -1.48,
"change": 0.69
},
"qed": {
"source": 0.12,
"target": 0.25,
"change": 0.13
},
"drd2": {
"source": 0.18,
"target": 0.38,
"change": 0.2
},
"bbbp": {
"source": 0.48,
"target": 0.77,
"change": 0.29
},
"mutagenici... | 0 | train | seen | CC(C)N=C(NC#N)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1 | bbbp+drd2+qed |
mumoinstruct:train:99bd233d1e4296ed | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC(Oc2ccc(-c3ccc(NC(=O)c4ccc(-c5ccccc5)cc4)cc3)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SM... | <SMILES> CN1CCC(Oc2ccc(-c3cccc(NC(=O)c4ccc(Br)cc4)c3)cc2)CC1 </SMILES> | {"source_smiles": "CN1CCC(Oc2ccc(-c3ccc(NC(=O)c4ccc(-c5ccccc5)cc4)cc3)cc2)CC1", "properties": {"plogp": {"source": 4.42, "target": 3.79, "change": -0.63}, "qed": {"source": 0.34, "target": 0.51, "change": 0.17}, "drd2": {"source": 0.04, "target": 0.25, "change": 0.21}, "bbbp": {"source": 0.63, "target": 0.91, "change":... | bbbp+drd2+qed | CN1CCC(Oc2ccc(-c3ccc(NC(=O)c4ccc(-c5ccccc5)cc4)cc3)cc2)CC1 | CN1CCC(Oc2ccc(-c3cccc(NC(=O)c4ccc(Br)cc4)c3)cc2)CC1 | {
"plogp": {
"source": 4.42,
"target": 3.79,
"change": -0.63
},
"qed": {
"source": 0.34,
"target": 0.51,
"change": 0.17
},
"drd2": {
"source": 0.04,
"target": 0.25,
"change": 0.21
},
"bbbp": {
"source": 0.63,
"target": 0.91,
"change": 0.28
},
"mutagenici... | 2 | train | seen | CN1CCC(Oc2ccc(-c3cccc(NC(=O)c4ccc(Br)cc4)c3)cc2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:6853364aae9853fe | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)S(=O)(=O)c1ccc(-c2cc3c(c(O)c2O)C(=O)N(Cc2ccc(F)c(Cl)c2)C3)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a ... | <SMILES> CC(C)c1cc2c(c(O)c1O)C(=O)N(Cc1ccc(F)c(Cl)c1)C2 </SMILES> | {"source_smiles": "CN(C)S(=O)(=O)c1ccc(-c2cc3c(c(O)c2O)C(=O)N(Cc2ccc(F)c(Cl)c2)C3)cc1", "properties": {"plogp": {"source": 1.76, "target": 1.99, "change": 0.23}, "qed": {"source": 0.53, "target": 0.82, "change": 0.29}, "drd2": {"source": 0.03, "target": 0.27, "change": 0.24}, "bbbp": {"source": 0.34, "target": 0.74, "c... | bbbp+drd2+qed | CN(C)S(=O)(=O)c1ccc(-c2cc3c(c(O)c2O)C(=O)N(Cc2ccc(F)c(Cl)c2)C3)cc1 | CC(C)c1cc2c(c(O)c1O)C(=O)N(Cc1ccc(F)c(Cl)c1)C2 | {
"plogp": {
"source": 1.76,
"target": 1.99,
"change": 0.23
},
"qed": {
"source": 0.53,
"target": 0.82,
"change": 0.29
},
"drd2": {
"source": 0.03,
"target": 0.27,
"change": 0.24
},
"bbbp": {
"source": 0.34,
"target": 0.74,
"change": 0.4
},
"mutagenicity... | 2 | train | seen | CC(C)c1cc2c(c(O)c1O)C(=O)N(Cc1ccc(F)c(Cl)c1)C2 | bbbp+drd2+qed |
mumoinstruct:train:e47f05c5a125e54b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCn4cnnc4C3)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 SM... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCn4cnnc4C3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": 0.15, "target": 1.06, "change": 0.91}, "qed": {"source": 0.46, "target": 0.56, "change": 0.1}, "drd2": {"source": 0.01, "target": 0.57, "change": 0.56}, "bbbp": {"source": 0.61, "target": 0.86, "change": 0... | bbbp+drd2+qed | CCc1ncnc(-c2ccc(C(=O)N3CCn4cnnc4C3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": 0.15,
"target": 1.06,
"change": 0.91
},
"qed": {
"source": 0.46,
"target": 0.56,
"change": 0.1
},
"drd2": {
"source": 0.01,
"target": 0.57,
"change": 0.56
},
"bbbp": {
"source": 0.61,
"target": 0.86,
"change": 0.25
},
"mutagenicity... | 1 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+qed |
mumoinstruct:train:da0e90e3f229a028 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2ccoc2)c2cc(C(=O)O)cc([N+](=O)[O-])c2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only co... | <SMILES> CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2ccoc2)c2ccc(F)cc2)cc1 </SMILES> | {"source_smiles": "CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2ccoc2)c2cc(C(=O)O)cc([N+](=O)[O-])c2)cc1", "properties": {"plogp": {"source": 0.63, "target": 1.33, "change": 0.7}, "qed": {"source": 0.31, "target": 0.52, "change": 0.21}, "drd2": {"source": 0.04, "target": 0.29, "change": 0.25}, "bbbp": {"source": 0.38, "target": 0... | bbbp+drd2+qed | CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2ccoc2)c2cc(C(=O)O)cc([N+](=O)[O-])c2)cc1 | CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2ccoc2)c2ccc(F)cc2)cc1 | {
"plogp": {
"source": 0.63,
"target": 1.33,
"change": 0.7
},
"qed": {
"source": 0.31,
"target": 0.52,
"change": 0.21
},
"drd2": {
"source": 0.04,
"target": 0.29,
"change": 0.25
},
"bbbp": {
"source": 0.38,
"target": 0.87,
"change": 0.49
},
"mutagenicity... | 4 | train | seen | CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2ccoc2)c2ccc(F)cc2)cc1 | bbbp+drd2+qed |
mumoinstruct:train:5a4a63cae12bcaf3 | 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)NCc1ccccc1C(F)(F)F </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a ... | <SMILES> COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)CC2CCC1N2C </SMILES> | {"source_smiles": "COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)CC2CCC1N2C(=O)NCc1ccccc1C(F)(F)F", "properties": {"plogp": {"source": 1.7, "target": 0.53, "change": -1.17}, "qed": {"source": 0.26, "target": 0.73, "change": 0.47}, "drd2": {"source": 0.01, "target": 0.23, "change": 0.22}, "bbbp": {"source": 0.67, "target": 0.97, "c... | bbbp+drd2+qed | COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)CC2CCC1N2C(=O)NCc1ccccc1C(F)(F)F | COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)CC2CCC1N2C | {
"plogp": {
"source": 1.7,
"target": 0.53,
"change": -1.17
},
"qed": {
"source": 0.26,
"target": 0.73,
"change": 0.47
},
"drd2": {
"source": 0.01,
"target": 0.23,
"change": 0.22
},
"bbbp": {
"source": 0.67,
"target": 0.97,
"change": 0.3
},
"mutagenicity... | 2 | train | seen | COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)CC2CCC1N2C | bbbp+drd2+qed |
mumoinstruct:train:da869e955f2b595e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCN(CC)CCOc1ccc(-c2cc(C(=O)Nc3cccc(CO)c3)c(NC(N)=O)s2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMI... | <SMILES> CCN(CC)CCOc1ccc(-c2cc(C(=O)NC3CCNCC3)c(NC(N)=O)s2)cc1 </SMILES> | {"source_smiles": "CCN(CC)CCOc1ccc(-c2cc(C(=O)Nc3cccc(CO)c3)c(NC(N)=O)s2)cc1", "properties": {"plogp": {"source": 2.24, "target": 1.18, "change": -1.06}, "qed": {"source": 0.32, "target": 0.44, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.21, "change": 0.21}, "bbbp": {"source": 0.56, "target": 0.8, "change": 0.... | bbbp+drd2+qed | CCN(CC)CCOc1ccc(-c2cc(C(=O)Nc3cccc(CO)c3)c(NC(N)=O)s2)cc1 | CCN(CC)CCOc1ccc(-c2cc(C(=O)NC3CCNCC3)c(NC(N)=O)s2)cc1 | {
"plogp": {
"source": 2.24,
"target": 1.18,
"change": -1.06
},
"qed": {
"source": 0.32,
"target": 0.44,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0.21,
"change": 0.21
},
"bbbp": {
"source": 0.56,
"target": 0.8,
"change": 0.24
},
"mutagenicity":... | 5 | train | seen | CCN(CC)CCOc1ccc(-c2cc(C(=O)NC3CCNCC3)c(NC(N)=O)s2)cc1 | bbbp+drd2+qed |
mumoinstruct:train:be3d015914099967 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cnc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only ... | <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccoc5)CC4)cccc3[nH]2)cc1 </SMILES> | {"source_smiles": "CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cnc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1", "properties": {"plogp": {"source": 1.39, "target": 2.95, "change": 1.56}, "qed": {"source": 0.32, "target": 0.48, "change": 0.16}, "drd2": {"source": 0.17, "target": 0.83, "change": 0.66}, "bbbp": {"source": 0.51, "target"... | bbbp+drd2+qed | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cnc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1 | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccoc5)CC4)cccc3[nH]2)cc1 | {
"plogp": {
"source": 1.39,
"target": 2.95,
"change": 1.56
},
"qed": {
"source": 0.32,
"target": 0.48,
"change": 0.16
},
"drd2": {
"source": 0.17,
"target": 0.83,
"change": 0.66
},
"bbbp": {
"source": 0.51,
"target": 0.85,
"change": 0.34
},
"mutagenicit... | 1 | train | seen | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccoc5)CC4)cccc3[nH]2)cc1 | bbbp+drd2+qed |
mumoinstruct:train:922fc8b3bb622e10 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(C(=O)COc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES rep... | <SMILES> CN(C)CCCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 </SMILES> | {"source_smiles": "Cc1ccc(C(=O)COc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)cc1", "properties": {"plogp": {"source": 2.81, "target": 1.88, "change": -0.93}, "qed": {"source": 0.5, "target": 0.7, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.25, "change": 0.25}, "bbbp": {"source": 0.16, "target": 0.86, "change": 0.7}, "muta... | bbbp+drd2+qed | Cc1ccc(C(=O)COc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)cc1 | CN(C)CCCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 | {
"plogp": {
"source": 2.81,
"target": 1.88,
"change": -0.93
},
"qed": {
"source": 0.5,
"target": 0.7,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0.25,
"change": 0.25
},
"bbbp": {
"source": 0.16,
"target": 0.86,
"change": 0.7
},
"mutagenicity": {
... | 5 | train | seen | CN(C)CCCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 | bbbp+drd2+qed |
mumoinstruct:train:6ed73864d9a0104a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc(-c2ccc(C(=O)O)cc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES ... | <SMILES> CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc(N2CCN(C)CC2)cc1 </SMILES> | {"source_smiles": "CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc(-c2ccc(C(=O)O)cc2)cc1", "properties": {"plogp": {"source": 2.7, "target": 1.45, "change": -1.25}, "qed": {"source": 0.46, "target": 0.7, "change": 0.24}, "drd2": {"source": 0.01, "target": 0.25, "change": 0.24}, "bbbp": {"source": 0.11, "target": 0.88, "change": 0.77},... | bbbp+drd2+qed | CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc(-c2ccc(C(=O)O)cc2)cc1 | CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc(N2CCN(C)CC2)cc1 | {
"plogp": {
"source": 2.7,
"target": 1.45,
"change": -1.25
},
"qed": {
"source": 0.46,
"target": 0.7,
"change": 0.24
},
"drd2": {
"source": 0.01,
"target": 0.25,
"change": 0.24
},
"bbbp": {
"source": 0.11,
"target": 0.88,
"change": 0.77
},
"mutagenicity... | 1 | train | seen | CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc(N2CCN(C)CC2)cc1 | bbbp+drd2+qed |
mumoinstruct:train:4d6c6c2fa58703ae | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(S(=O)(=O)c4cccc5ccccc45)CC3)cc21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a ... | <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(S(=O)(=O)c4cccc5ccccc45)CC3)cc21", "properties": {"plogp": {"source": 1.59, "target": 1.67, "change": 0.08}, "qed": {"source": 0.44, "target": 0.7, "change": 0.26}, "drd2": {"source": 0.0, "target": 0.68, "change": 0.68}, "bbbp": {"source": 0.22, "target": 0.56, "cha... | bbbp+drd2+qed | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(S(=O)(=O)c4cccc5ccccc45)CC3)cc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | {
"plogp": {
"source": 1.59,
"target": 1.67,
"change": 0.08
},
"qed": {
"source": 0.44,
"target": 0.7,
"change": 0.26
},
"drd2": {
"source": 0,
"target": 0.68,
"change": 0.68
},
"bbbp": {
"source": 0.22,
"target": 0.56,
"change": 0.34
},
"mutagenicity": ... | 1 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | bbbp+drd2+qed |
mumoinstruct:train:757fa39d113cb320 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2ccc(CC(=O)N(C)C)cc2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only cont... | <SMILES> COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(OCC2CCCO2)n1 </SMILES> | {"source_smiles": "COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2ccc(CC(=O)N(C)C)cc2)n1", "properties": {"plogp": {"source": 1.93, "target": 0.87, "change": -1.06}, "qed": {"source": 0.38, "target": 0.56, "change": 0.18}, "drd2": {"source": 0.09, "target": 0.51, "change": 0.42}, "bbbp": {"source": 0.57, "target": 0... | bbbp+drd2+qed | COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2ccc(CC(=O)N(C)C)cc2)n1 | COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(OCC2CCCO2)n1 | {
"plogp": {
"source": 1.93,
"target": 0.87,
"change": -1.06
},
"qed": {
"source": 0.38,
"target": 0.56,
"change": 0.18
},
"drd2": {
"source": 0.09,
"target": 0.51,
"change": 0.42
},
"bbbp": {
"source": 0.57,
"target": 0.79,
"change": 0.22
},
"mutagenici... | 5 | train | seen | COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(OCC2CCCO2)n1 | bbbp+drd2+qed |
mumoinstruct:train:a8fcb2d226626c6d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)CCC(=O)N1CCN(c2ccc(Nc3ncc(Br)c(NCC4CCCO4)n3)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMI... | <SMILES> CN1CCN(c2ccc(Nc3ncc(Br)c(NCC4CCCO4)n3)cc2)CC1 </SMILES> | {"source_smiles": "O=C(O)CCC(=O)N1CCN(c2ccc(Nc3ncc(Br)c(NCC4CCCO4)n3)cc2)CC1", "properties": {"plogp": {"source": 0.72, "target": 1.04, "change": 0.32}, "qed": {"source": 0.45, "target": 0.7, "change": 0.25}, "drd2": {"source": 0.01, "target": 0.28, "change": 0.27}, "bbbp": {"source": 0.4, "target": 0.82, "change": 0.4... | bbbp+drd2+qed | O=C(O)CCC(=O)N1CCN(c2ccc(Nc3ncc(Br)c(NCC4CCCO4)n3)cc2)CC1 | CN1CCN(c2ccc(Nc3ncc(Br)c(NCC4CCCO4)n3)cc2)CC1 | {
"plogp": {
"source": 0.72,
"target": 1.04,
"change": 0.32
},
"qed": {
"source": 0.45,
"target": 0.7,
"change": 0.25
},
"drd2": {
"source": 0.01,
"target": 0.28,
"change": 0.27
},
"bbbp": {
"source": 0.4,
"target": 0.82,
"change": 0.42
},
"mutagenicity"... | 1 | train | seen | CN1CCN(c2ccc(Nc3ncc(Br)c(NCC4CCCO4)n3)cc2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:512b69e90f8f9722 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#Cc1ccc(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES ... | <SMILES> NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 </SMILES> | {"source_smiles": "N#Cc1ccc(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1", "properties": {"plogp": {"source": 1.39, "target": 0.45, "change": -0.94}, "qed": {"source": 0.49, "target": 0.75, "change": 0.26}, "drd2": {"source": 0.34, "target": 0.56, "change": 0.22}, "bbbp": {"source": 0.65, "target": 0.86, "change": 0.21... | bbbp+drd2+qed | N#Cc1ccc(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1 | NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 | {
"plogp": {
"source": 1.39,
"target": 0.45,
"change": -0.94
},
"qed": {
"source": 0.49,
"target": 0.75,
"change": 0.26
},
"drd2": {
"source": 0.34,
"target": 0.56,
"change": 0.22
},
"bbbp": {
"source": 0.65,
"target": 0.86,
"change": 0.21
},
"mutagenici... | 2 | train | seen | NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 | bbbp+drd2+qed |
mumoinstruct:train:7900e4dfe7e4b01c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccc6[nH]c(=O)c(=O)[nH]c56)CC4)cccc3[nH]2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only ... | <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ncc[nH]5)CC4)cccc3[nH]2)cc1 </SMILES> | {"source_smiles": "CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccc6[nH]c(=O)c(=O)[nH]c56)CC4)cccc3[nH]2)cc1", "properties": {"plogp": {"source": 1.92, "target": 2.29, "change": 0.37}, "qed": {"source": 0.31, "target": 0.51, "change": 0.2}, "drd2": {"source": 0.26, "target": 0.85, "change": 0.59}, "bbbp": {"source": 0.55, "target":... | bbbp+drd2+qed | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccc6[nH]c(=O)c(=O)[nH]c56)CC4)cccc3[nH]2)cc1 | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ncc[nH]5)CC4)cccc3[nH]2)cc1 | {
"plogp": {
"source": 1.92,
"target": 2.29,
"change": 0.37
},
"qed": {
"source": 0.31,
"target": 0.51,
"change": 0.2
},
"drd2": {
"source": 0.26,
"target": 0.85,
"change": 0.59
},
"bbbp": {
"source": 0.55,
"target": 0.83,
"change": 0.28
},
"mutagenicity... | 2 | train | seen | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ncc[nH]5)CC4)cccc3[nH]2)cc1 | bbbp+drd2+qed |
mumoinstruct:train:10e2b50b63a6a5cd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)OC(=O)N1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a val... | <SMILES> CN1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1 </SMILES> | {"source_smiles": "CC(C)(C)OC(=O)N1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1", "properties": {"plogp": {"source": 3.42, "target": 2.68, "change": -0.74}, "qed": {"source": 0.4, "target": 0.58, "change": 0.18}, "drd2": {"source": 0.03, "target": 0.55, "change": 0.52}, "bbbp": {"source": 0.61, "target": 0.9, "chang... | bbbp+drd2+qed | CC(C)(C)OC(=O)N1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1 | CN1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1 | {
"plogp": {
"source": 3.42,
"target": 2.68,
"change": -0.74
},
"qed": {
"source": 0.4,
"target": 0.58,
"change": 0.18
},
"drd2": {
"source": 0.03,
"target": 0.55,
"change": 0.52
},
"bbbp": {
"source": 0.61,
"target": 0.9,
"change": 0.29
},
"mutagenicity... | 4 | train | seen | CN1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:9e4436a7652e368c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)OC(=O)N1CCc2ccc(C#Cc3ccc4c(Cl)c(CN)sc4c3)cc2C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES... | <SMILES> CN1CCc2ccc(C#Cc3ccc4c(Cl)c(CN)sc4c3)cc2C1 </SMILES> | {"source_smiles": "CC(C)(C)OC(=O)N1CCc2ccc(C#Cc3ccc4c(Cl)c(CN)sc4c3)cc2C1", "properties": {"plogp": {"source": 2.73, "target": 1.87, "change": -0.86}, "qed": {"source": 0.48, "target": 0.65, "change": 0.17}, "drd2": {"source": 0.05, "target": 0.74, "change": 0.69}, "bbbp": {"source": 0.66, "target": 0.93, "change": 0.2... | bbbp+drd2+qed | CC(C)(C)OC(=O)N1CCc2ccc(C#Cc3ccc4c(Cl)c(CN)sc4c3)cc2C1 | CN1CCc2ccc(C#Cc3ccc4c(Cl)c(CN)sc4c3)cc2C1 | {
"plogp": {
"source": 2.73,
"target": 1.87,
"change": -0.86
},
"qed": {
"source": 0.48,
"target": 0.65,
"change": 0.17
},
"drd2": {
"source": 0.05,
"target": 0.74,
"change": 0.69
},
"bbbp": {
"source": 0.66,
"target": 0.93,
"change": 0.27
},
"mutagenici... | 4 | train | seen | CN1CCc2ccc(C#Cc3ccc4c(Cl)c(CN)sc4c3)cc2C1 | bbbp+drd2+qed |
mumoinstruct:train:1780cd8cd4eecb9e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(N4CCN(C(=O)c5ccccc5)CC4)cc3)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a vali... | <SMILES> COc1ccc2nc3cc(Cl)ccc3c(Nc3cccc(N4CCN(C)CC4)c3)c2c1 </SMILES> | {"source_smiles": "COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(N4CCN(C(=O)c5ccccc5)CC4)cc3)c2c1", "properties": {"plogp": {"source": 4.12, "target": 3.32, "change": -0.8}, "qed": {"source": 0.26, "target": 0.43, "change": 0.17}, "drd2": {"source": 0.01, "target": 0.26, "change": 0.25}, "bbbp": {"source": 0.27, "target": 0.75, "chang... | bbbp+drd2+qed | COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(N4CCN(C(=O)c5ccccc5)CC4)cc3)c2c1 | COc1ccc2nc3cc(Cl)ccc3c(Nc3cccc(N4CCN(C)CC4)c3)c2c1 | {
"plogp": {
"source": 4.12,
"target": 3.32,
"change": -0.8
},
"qed": {
"source": 0.26,
"target": 0.43,
"change": 0.17
},
"drd2": {
"source": 0.01,
"target": 0.26,
"change": 0.25
},
"bbbp": {
"source": 0.27,
"target": 0.75,
"change": 0.48
},
"mutagenicit... | 4 | train | seen | COc1ccc2nc3cc(Cl)ccc3c(Nc3cccc(N4CCN(C)CC4)c3)c2c1 | bbbp+drd2+qed |
mumoinstruct:train:9cdcd97536a839e9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cccc2nc(-c3ccc(-c4cccc(CNCCc5ccncc5)c4)cc3)[nH]c12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES ... | <SMILES> Cc1cccc2nc(-c3ccc(-c4cccc(CNCCN(C)C)c4)cc3)[nH]c12 </SMILES> | {"source_smiles": "Cc1cccc2nc(-c3ccc(-c4cccc(CNCCc5ccncc5)c4)cc3)[nH]c12", "properties": {"plogp": {"source": 3.51, "target": 2.81, "change": -0.7}, "qed": {"source": 0.32, "target": 0.45, "change": 0.13}, "drd2": {"source": 0.04, "target": 0.32, "change": 0.28}, "bbbp": {"source": 0.57, "target": 0.9, "change": 0.33},... | bbbp+drd2+qed | Cc1cccc2nc(-c3ccc(-c4cccc(CNCCc5ccncc5)c4)cc3)[nH]c12 | Cc1cccc2nc(-c3ccc(-c4cccc(CNCCN(C)C)c4)cc3)[nH]c12 | {
"plogp": {
"source": 3.51,
"target": 2.81,
"change": -0.7
},
"qed": {
"source": 0.32,
"target": 0.45,
"change": 0.13
},
"drd2": {
"source": 0.04,
"target": 0.32,
"change": 0.28
},
"bbbp": {
"source": 0.57,
"target": 0.9,
"change": 0.33
},
"mutagenicity... | 0 | train | seen | Cc1cccc2nc(-c3ccc(-c4cccc(CNCCN(C)C)c4)cc3)[nH]c12 | bbbp+drd2+qed |
mumoinstruct:train:8ee832da73ebe61a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(CC(=O)N2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES... | <SMILES> CN(C)CCN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 </SMILES> | {"source_smiles": "COc1ccc(CC(=O)N2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1", "properties": {"plogp": {"source": 2.84, "target": 2.02, "change": -0.82}, "qed": {"source": 0.42, "target": 0.66, "change": 0.24}, "drd2": {"source": 0.04, "target": 0.74, "change": 0.7}, "bbbp": {"source": 0.71, "target": 0.99, "change": 0.28... | bbbp+drd2+qed | COc1ccc(CC(=O)N2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 | CN(C)CCN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 | {
"plogp": {
"source": 2.84,
"target": 2.02,
"change": -0.82
},
"qed": {
"source": 0.42,
"target": 0.66,
"change": 0.24
},
"drd2": {
"source": 0.04,
"target": 0.74,
"change": 0.7
},
"bbbp": {
"source": 0.71,
"target": 0.99,
"change": 0.28
},
"mutagenicit... | 2 | train | seen | CN(C)CCN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:b2900198209213e0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> c1ccc2[nH]c(-c3ccc(OCCOc4ccc(-c5nc6ccccc6[nH]5)cc4)cc3)nc2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid ... | <SMILES> CN1CCN(CCCOc2ccc(-c3nc4ccccc4[nH]3)cc2)CC1 </SMILES> | {"source_smiles": "c1ccc2[nH]c(-c3ccc(OCCOc4ccc(-c5nc6ccccc6[nH]5)cc4)cc3)nc2c1", "properties": {"plogp": {"source": 3.93, "target": 1.98, "change": -1.95}, "qed": {"source": 0.29, "target": 0.69, "change": 0.4}, "drd2": {"source": 0.02, "target": 0.56, "change": 0.54}, "bbbp": {"source": 0.15, "target": 0.94, "change"... | bbbp+drd2+qed | c1ccc2[nH]c(-c3ccc(OCCOc4ccc(-c5nc6ccccc6[nH]5)cc4)cc3)nc2c1 | CN1CCN(CCCOc2ccc(-c3nc4ccccc4[nH]3)cc2)CC1 | {
"plogp": {
"source": 3.93,
"target": 1.98,
"change": -1.95
},
"qed": {
"source": 0.29,
"target": 0.69,
"change": 0.4
},
"drd2": {
"source": 0.02,
"target": 0.56,
"change": 0.54
},
"bbbp": {
"source": 0.15,
"target": 0.94,
"change": 0.79
},
"mutagenicit... | 5 | train | seen | CN1CCN(CCCOc2ccc(-c3nc4ccccc4[nH]3)cc2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:4fa1619e2e8366ba | 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> COC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 </SMILES> | {"source_smiles": "O=C(CNC(c1ccccc1)(c1ccccc1)c1ccccc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1", "properties": {"plogp": {"source": 0.63, "target": -1.29, "change": -1.92}, "qed": {"source": 0.2, "target": 0.69, "change": 0.49}, "drd2": {"source": 0.02, "target": 0.28, "change": 0.26}, "bbbp": {"source": 0.77, "target": 0... | bbbp+drd2+qed | O=C(CNC(c1ccccc1)(c1ccccc1)c1ccccc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 | COC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 | {
"plogp": {
"source": 0.63,
"target": -1.29,
"change": -1.92
},
"qed": {
"source": 0.2,
"target": 0.69,
"change": 0.49
},
"drd2": {
"source": 0.02,
"target": 0.28,
"change": 0.26
},
"bbbp": {
"source": 0.77,
"target": 0.99,
"change": 0.22
},
"mutagenici... | 4 | train | seen | COC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 | bbbp+drd2+qed |
mumoinstruct:train:8a29d44de5cc867f | 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> O=[N+]([O-])c1ccc2[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": -19.21, "change": 9.6}, "qed": {"source": 0.26, "target": 0.41, "change": 0.15}, "drd2": {"source": 0.04, "target": 0.82, "change": 0.78}, "bbbp": {"source": 0.5... | bbbp+drd2+qed | Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 | O=[N+]([O-])c1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -28.81,
"target": -19.21,
"change": 9.6
},
"qed": {
"source": 0.26,
"target": 0.41,
"change": 0.15
},
"drd2": {
"source": 0.04,
"target": 0.82,
"change": 0.78
},
"bbbp": {
"source": 0.57,
"target": 0.9,
"change": 0.33
},
"mutagenic... | 1 | train | seen | O=[N+]([O-])c1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | bbbp+drd2+qed |
mumoinstruct:train:dc52ee8a840a82ce | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cc(CN2CCC(c3nc4ccccc4[nH]3)CC2)c2ccccn2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES re... | <SMILES> O=C(O)c1cc(CN2CCC(c3cccc(Cl)c3)CC2)c2ccccn2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cc(CN2CCC(c3nc4ccccc4[nH]3)CC2)c2ccccn2c1=O", "properties": {"plogp": {"source": 1.4, "target": 2.12, "change": 0.72}, "qed": {"source": 0.55, "target": 0.72, "change": 0.17}, "drd2": {"source": 0.14, "target": 0.47, "change": 0.33}, "bbbp": {"source": 0.51, "target": 0.78, "change": 0.27}, "... | bbbp+drd2+qed | O=C(O)c1cc(CN2CCC(c3nc4ccccc4[nH]3)CC2)c2ccccn2c1=O | O=C(O)c1cc(CN2CCC(c3cccc(Cl)c3)CC2)c2ccccn2c1=O | {
"plogp": {
"source": 1.4,
"target": 2.12,
"change": 0.72
},
"qed": {
"source": 0.55,
"target": 0.72,
"change": 0.17
},
"drd2": {
"source": 0.14,
"target": 0.47,
"change": 0.33
},
"bbbp": {
"source": 0.51,
"target": 0.78,
"change": 0.27
},
"mutagenicity... | 2 | train | seen | O=C(O)c1cc(CN2CCC(c3cccc(Cl)c3)CC2)c2ccccn2c1=O | bbbp+drd2+qed |
mumoinstruct:train:9b7cb935a3c20b90 | 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)NCCN </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES repre... | <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN(C)C </SMILES> | {"source_smiles": "Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NCCN", "properties": {"plogp": {"source": -1.17, "target": -0.19, "change": 0.98}, "qed": {"source": 0.56, "target": 0.83, "change": 0.27}, "drd2": {"source": 0.09, "target": 0.36, "change": 0.27}, "bbbp": {"source": 0.31, "target": 0.8, "change": 0.49}, "m... | bbbp+drd2+qed | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NCCN | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN(C)C | {
"plogp": {
"source": -1.17,
"target": -0.19,
"change": 0.98
},
"qed": {
"source": 0.56,
"target": 0.83,
"change": 0.27
},
"drd2": {
"source": 0.09,
"target": 0.36,
"change": 0.27
},
"bbbp": {
"source": 0.31,
"target": 0.8,
"change": 0.49
},
"mutagenici... | 4 | train | seen | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN(C)C | 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> CN1CCC(CNc2cc(-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": 2.8, "change": -0.31}, "qed": {"source": 0.38, "target": 0.52, "change": 0.14}, "drd2": {"source": 0.02, "target": 0.35, "change": 0.33}, "bbbp": {"source": 0.54, "target": 0.91, "change": 0.37}, "mut... | bbbp+drd2+qed | Fc1cccc(CNc2cccc(-c3cc(NCCc4ccncc4)ncc3Cl)n2)c1 | CN1CCC(CNc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1 | {
"plogp": {
"source": 3.11,
"target": 2.8,
"change": -0.31
},
"qed": {
"source": 0.38,
"target": 0.52,
"change": 0.14
},
"drd2": {
"source": 0.02,
"target": 0.35,
"change": 0.33
},
"bbbp": {
"source": 0.54,
"target": 0.91,
"change": 0.37
},
"mutagenicit... | 1 | train | seen | CN1CCC(CNc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:e11604505b6659af | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)c4cccc(O)c4O)CC3)c(F)cc2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid... | <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccccc4)CC3)c(F)cc2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)c4cccc(O)c4O)CC3)c(F)cc2c1=O", "properties": {"plogp": {"source": 0.81, "target": 1.82, "change": 1.01}, "qed": {"source": 0.5, "target": 0.68, "change": 0.18}, "drd2": {"source": 0.02, "target": 0.96, "change": 0.94}, "bbbp": {"source": 0.28, "target": 0.64, "change"... | bbbp+drd2+qed | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)c4cccc(O)c4O)CC3)c(F)cc2c1=O | O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccccc4)CC3)c(F)cc2c1=O | {
"plogp": {
"source": 0.81,
"target": 1.82,
"change": 1.01
},
"qed": {
"source": 0.5,
"target": 0.68,
"change": 0.18
},
"drd2": {
"source": 0.02,
"target": 0.96,
"change": 0.94
},
"bbbp": {
"source": 0.28,
"target": 0.64,
"change": 0.36
},
"mutagenicity... | 0 | train | seen | O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccccc4)CC3)c(F)cc2c1=O | bbbp+drd2+qed |
mumoinstruct:train:0c3126d7b482cd36 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(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 vali... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)F)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCn4c(C)cnc4C3)c(Cl)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": 1.08, "target": 1.21, "change": 0.13}, "qed": {"source": 0.43, "target": 0.53, "change": 0.1}, "drd2": {"source": 0.01, "target": 0.46, "change": 0.45}, "bbbp": {"source": 0.48, "target": 0.74, "change... | bbbp+drd2+qed | CCc1ncnc(-c2ccc(C(=O)N3CCn4c(C)cnc4C3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)F)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": 1.08,
"target": 1.21,
"change": 0.13
},
"qed": {
"source": 0.43,
"target": 0.53,
"change": 0.1
},
"drd2": {
"source": 0.01,
"target": 0.46,
"change": 0.45
},
"bbbp": {
"source": 0.48,
"target": 0.74,
"change": 0.26
},
"mutagenicity... | 5 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)F)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+qed |
mumoinstruct:train:4095b2426cd62f4c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCn1ccnc1[N+](=O)[O-] </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMIL... | <SMILES> COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 </SMILES> | {"source_smiles": "COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCn1ccnc1[N+](=O)[O-]", "properties": {"plogp": {"source": 1.99, "target": 2.3, "change": 0.31}, "qed": {"source": 0.31, "target": 0.52, "change": 0.21}, "drd2": {"source": 0.01, "target": 0.36, "change": 0.35}, "bbbp": {"source": 0.65, "target": 0.89, "change": 0.2... | bbbp+drd2+qed | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCn1ccnc1[N+](=O)[O-] | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 | {
"plogp": {
"source": 1.99,
"target": 2.3,
"change": 0.31
},
"qed": {
"source": 0.31,
"target": 0.52,
"change": 0.21
},
"drd2": {
"source": 0.01,
"target": 0.36,
"change": 0.35
},
"bbbp": {
"source": 0.65,
"target": 0.89,
"change": 0.24
},
"mutagenicity... | 2 | train | seen | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 | bbbp+drd2+qed |
mumoinstruct:train:3e068ba62efab206 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1nccn1CCOc1cc(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 representa... | <SMILES> CN(C)CCCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 </SMILES> | {"source_smiles": "Cc1nccn1CCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1", "properties": {"plogp": {"source": 1.84, "target": 1.88, "change": 0.04}, "qed": {"source": 0.58, "target": 0.7, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.25, "change": 0.25}, "bbbp": {"source": 0.52, "target": 0.86, "change": 0.34}, "mutagenic... | bbbp+drd2+qed | Cc1nccn1CCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 | CN(C)CCCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 | {
"plogp": {
"source": 1.84,
"target": 1.88,
"change": 0.04
},
"qed": {
"source": 0.58,
"target": 0.7,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0.25,
"change": 0.25
},
"bbbp": {
"source": 0.52,
"target": 0.86,
"change": 0.34
},
"mutagenicity": ... | 0 | train | seen | CN(C)CCCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 | bbbp+drd2+qed |
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