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:62ba279d5b31eeb5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cccc(C(=O)Nc2ccc(NC(=O)C3C4C=CC(C4)C3C(=O)[O-])cc2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QE... | <SMILES> COc1cccc(C(=O)Nc2ccc(NC(=O)C3CC3)cc2)c1 </SMILES> | {"source_smiles": "COc1cccc(C(=O)Nc2ccc(NC(=O)C3C4C=CC(C4)C3C(=O)[O-])cc2)c1", "properties": {"plogp": {"source": -1.42, "target": 2.56, "change": 3.98}, "qed": {"source": 0.72, "target": 0.89, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.63, "target": 0.85, "change": 0.2... | bbbp+plogp+qed | COc1cccc(C(=O)Nc2ccc(NC(=O)C3C4C=CC(C4)C3C(=O)[O-])cc2)c1 | COc1cccc(C(=O)Nc2ccc(NC(=O)C3CC3)cc2)c1 | {
"plogp": {
"source": -1.42,
"target": 2.56,
"change": 3.98
},
"qed": {
"source": 0.72,
"target": 0.89,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.63,
"target": 0.85,
"change": 0.22
},
"mutagenicity": {
... | 5 | train | seen | COc1cccc(C(=O)Nc2ccc(NC(=O)C3CC3)cc2)c1 | bbbp+plogp+qed |
mumoinstruct:train:77c15491169e4acc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC[NH+]1CCC(NC(=O)NC2CC[NH+](Cc3ccccc3)C(C)C2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> CC1CC(NC(=O)NC2CCC(=O)N(C)C2)CC[NH+]1Cc1ccccc1 </SMILES> | {"source_smiles": "CCC[NH+]1CCC(NC(=O)NC2CC[NH+](Cc3ccccc3)C(C)C2)CC1", "properties": {"plogp": {"source": -3.83, "target": -2.81, "change": 1.02}, "qed": {"source": 0.57, "target": 0.73, "change": 0.16}, "drd2": {"source": 0.03, "target": 0.0, "change": -0.03}, "bbbp": {"source": 0.33, "target": 0.54, "change": 0.21},... | bbbp+plogp+qed | CCC[NH+]1CCC(NC(=O)NC2CC[NH+](Cc3ccccc3)C(C)C2)CC1 | CC1CC(NC(=O)NC2CCC(=O)N(C)C2)CC[NH+]1Cc1ccccc1 | {
"plogp": {
"source": -3.83,
"target": -2.81,
"change": 1.02
},
"qed": {
"source": 0.57,
"target": 0.73,
"change": 0.16
},
"drd2": {
"source": 0.03,
"target": 0,
"change": -0.03
},
"bbbp": {
"source": 0.33,
"target": 0.54,
"change": 0.21
},
"mutagenicit... | 2 | train | seen | CC1CC(NC(=O)NC2CCC(=O)N(C)C2)CC[NH+]1Cc1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:189c6a84d33f9912 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(C[NH2+]C(C)c2ccc3[nH]c(=O)[nH]c3c2)cc(OC)c1OC </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> COc1cc(C[NH2+]C(C)c2ccc(Br)cc2)cc(OC)c1OC </SMILES> | {"source_smiles": "COc1cc(C[NH2+]C(C)c2ccc3[nH]c(=O)[nH]c3c2)cc(OC)c1OC", "properties": {"plogp": {"source": -0.91, "target": 0.51, "change": 1.42}, "qed": {"source": 0.6, "target": 0.8, "change": 0.2}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.17, "target": 0.58, "change": 0.41}, "m... | bbbp+plogp+qed | COc1cc(C[NH2+]C(C)c2ccc3[nH]c(=O)[nH]c3c2)cc(OC)c1OC | COc1cc(C[NH2+]C(C)c2ccc(Br)cc2)cc(OC)c1OC | {
"plogp": {
"source": -0.91,
"target": 0.51,
"change": 1.42
},
"qed": {
"source": 0.6,
"target": 0.8,
"change": 0.2
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.17,
"target": 0.58,
"change": 0.41
},
"mutagenicity": {... | 2 | train | seen | COc1cc(C[NH2+]C(C)c2ccc(Br)cc2)cc(OC)c1OC | bbbp+plogp+qed |
mumoinstruct:train:0d1d2971662db553 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+](CC)C1CCN(C(=O)NCC2CN(CC(C)C)CCO2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> CC(C)CN1CCOC(CNC(=O)N2CCSC(C)(C)C2)C1 </SMILES> | {"source_smiles": "CC[NH+](CC)C1CCN(C(=O)NCC2CN(CC(C)C)CCO2)C1", "properties": {"plogp": {"source": -2.92, "target": -0.57, "change": 2.35}, "qed": {"source": 0.69, "target": 0.86, "change": 0.17}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.51, "target": 0.94, "change": 0.43}, "mutag... | bbbp+plogp+qed | CC[NH+](CC)C1CCN(C(=O)NCC2CN(CC(C)C)CCO2)C1 | CC(C)CN1CCOC(CNC(=O)N2CCSC(C)(C)C2)C1 | {
"plogp": {
"source": -2.92,
"target": -0.57,
"change": 2.35
},
"qed": {
"source": 0.69,
"target": 0.86,
"change": 0.17
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.51,
"target": 0.94,
"change": 0.43
},
"mutagenicit... | 5 | train | seen | CC(C)CN1CCOC(CNC(=O)N2CCSC(C)(C)C2)C1 | bbbp+plogp+qed |
mumoinstruct:train:fa7c50a51d538527 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C#Cc1cc2c(cc1O)CCC1C2CCC2(C)C(O)CCC12 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> CCCc1cc2c(cc1O)CCC1C2CCC2(C)C(O)CCC12 </SMILES> | {"source_smiles": "C#Cc1cc2c(cc1O)CCC1C2CCC2(C)C(O)CCC12", "properties": {"plogp": {"source": -0.25, "target": 0.79, "change": 1.04}, "qed": {"source": 0.72, "target": 0.84, "change": 0.12}, "drd2": {"source": 0.22, "target": 0.17, "change": -0.05}, "bbbp": {"source": 0.44, "target": 0.7, "change": 0.26}, "mutagenicity... | bbbp+plogp+qed | C#Cc1cc2c(cc1O)CCC1C2CCC2(C)C(O)CCC12 | CCCc1cc2c(cc1O)CCC1C2CCC2(C)C(O)CCC12 | {
"plogp": {
"source": -0.25,
"target": 0.79,
"change": 1.04
},
"qed": {
"source": 0.72,
"target": 0.84,
"change": 0.12
},
"drd2": {
"source": 0.22,
"target": 0.17,
"change": -0.05
},
"bbbp": {
"source": 0.44,
"target": 0.7,
"change": 0.26
},
"mutagenici... | 5 | train | seen | CCCc1cc2c(cc1O)CCC1C2CCC2(C)C(O)CCC12 | bbbp+plogp+qed |
mumoinstruct:train:d31f951f51e136ab | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+]1CCCC1CNC(=O)c1cc2c([nH]c1=O)CCCC2=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> O=C1CCCc2[nH]c(=O)c(C(=O)NCC3CC3)cc21 </SMILES> | {"source_smiles": "CC[NH+]1CCCC1CNC(=O)c1cc2c([nH]c1=O)CCCC2=O", "properties": {"plogp": {"source": -3.37, "target": -0.0, "change": 3.37}, "qed": {"source": 0.71, "target": 0.85, "change": 0.14}, "drd2": {"source": 0.02, "target": 0.01, "change": -0.01}, "bbbp": {"source": 0.31, "target": 0.92, "change": 0.61}, "mutag... | bbbp+plogp+qed | CC[NH+]1CCCC1CNC(=O)c1cc2c([nH]c1=O)CCCC2=O | O=C1CCCc2[nH]c(=O)c(C(=O)NCC3CC3)cc21 | {
"plogp": {
"source": -3.37,
"target": 0,
"change": 3.37
},
"qed": {
"source": 0.71,
"target": 0.85,
"change": 0.14
},
"drd2": {
"source": 0.02,
"target": 0.01,
"change": -0.01
},
"bbbp": {
"source": 0.31,
"target": 0.92,
"change": 0.61
},
"mutagenicity... | 2 | train | seen | O=C1CCCc2[nH]c(=O)c(C(=O)NCC3CC3)cc21 | bbbp+plogp+qed |
mumoinstruct:train:0d92af74ed699552 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1NC </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> O=CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 </SMILES> | {"source_smiles": "CNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1NC", "properties": {"plogp": {"source": -1.34, "target": -0.02, "change": 1.32}, "qed": {"source": 0.73, "target": 0.84, "change": 0.11}, "drd2": {"source": 0.1, "target": 0.0, "change": -0.1}, "bbbp": {"source": 0.22, "target": 0.49, "change": 0.27}, "mut... | bbbp+plogp+qed | CNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1NC | O=CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | {
"plogp": {
"source": -1.34,
"target": -0.02,
"change": 1.32
},
"qed": {
"source": 0.73,
"target": 0.84,
"change": 0.11
},
"drd2": {
"source": 0.1,
"target": 0,
"change": -0.1
},
"bbbp": {
"source": 0.22,
"target": 0.49,
"change": 0.27
},
"mutagenicity"... | 0 | train | seen | O=CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:79e0177690b0a277 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=c1[nH]c2cccc(N3CCN(CCOc4cccc5[nH]c(=S)[nH]c45)CC3)c2[nH]c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> FC(F)(F)c1nc2c(N3CCN(CCOc4cccc5[nH]c(=S)[nH]c45)CC3)cccc2[nH]1 </SMILES> | {"source_smiles": "O=c1[nH]c2cccc(N3CCN(CCOc4cccc5[nH]c(=S)[nH]c45)CC3)c2[nH]c1=O", "properties": {"plogp": {"source": 0.15, "target": 1.73, "change": 1.58}, "qed": {"source": 0.28, "target": 0.39, "change": 0.11}, "drd2": {"source": 0.05, "target": 0.33, "change": 0.28}, "bbbp": {"source": 0.45, "target": 0.65, "chang... | bbbp+plogp+qed | O=c1[nH]c2cccc(N3CCN(CCOc4cccc5[nH]c(=S)[nH]c45)CC3)c2[nH]c1=O | FC(F)(F)c1nc2c(N3CCN(CCOc4cccc5[nH]c(=S)[nH]c45)CC3)cccc2[nH]1 | {
"plogp": {
"source": 0.15,
"target": 1.73,
"change": 1.58
},
"qed": {
"source": 0.28,
"target": 0.39,
"change": 0.11
},
"drd2": {
"source": 0.05,
"target": 0.33,
"change": 0.28
},
"bbbp": {
"source": 0.45,
"target": 0.65,
"change": 0.2
},
"mutagenicity... | 1 | train | seen | FC(F)(F)c1nc2c(N3CCN(CCOc4cccc5[nH]c(=S)[nH]c45)CC3)cccc2[nH]1 | bbbp+plogp+qed |
mumoinstruct:train:b45e15e164fba763 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)C1CCC(NC(=O)Nc2ccc(CC(=O)N3CCSCC3)cc2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> O=C(Nc1ccc(CC(=O)N2CCSCC2)cc1)NC1CC1 </SMILES> | {"source_smiles": "C[NH+](C)C1CCC(NC(=O)Nc2ccc(CC(=O)N3CCSCC3)cc2)C1", "properties": {"plogp": {"source": -1.75, "target": 1.07, "change": 2.82}, "qed": {"source": 0.7, "target": 0.89, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.38, "target": 0.93, "change": 0.55}, "muta... | bbbp+plogp+qed | C[NH+](C)C1CCC(NC(=O)Nc2ccc(CC(=O)N3CCSCC3)cc2)C1 | O=C(Nc1ccc(CC(=O)N2CCSCC2)cc1)NC1CC1 | {
"plogp": {
"source": -1.75,
"target": 1.07,
"change": 2.82
},
"qed": {
"source": 0.7,
"target": 0.89,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.38,
"target": 0.93,
"change": 0.55
},
"mutagenicity": {
... | 4 | train | seen | O=C(Nc1ccc(CC(=O)N2CCSCC2)cc1)NC1CC1 | bbbp+plogp+qed |
mumoinstruct:train:8eb0e1f1b2c76a81 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC1CCCC[NH+]1CCNC(=O)NC1CCCC(S(=O)CC)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> CCS(=O)C1CCCC(NC(=O)NCCC(F)(F)F)C1 </SMILES> | {"source_smiles": "CCC1CCCC[NH+]1CCNC(=O)NC1CCCC(S(=O)CC)C1", "properties": {"plogp": {"source": -3.26, "target": -0.83, "change": 2.43}, "qed": {"source": 0.64, "target": 0.82, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.7, "target": 0.99, "change": 0.29}, "mutagenicity... | bbbp+plogp+qed | CCC1CCCC[NH+]1CCNC(=O)NC1CCCC(S(=O)CC)C1 | CCS(=O)C1CCCC(NC(=O)NCCC(F)(F)F)C1 | {
"plogp": {
"source": -3.26,
"target": -0.83,
"change": 2.43
},
"qed": {
"source": 0.64,
"target": 0.82,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.7,
"target": 0.99,
"change": 0.29
},
"mutagenicity": {
... | 1 | train | seen | CCS(=O)C1CCCC(NC(=O)NCCC(F)(F)F)C1 | bbbp+plogp+qed |
mumoinstruct:train:6285b570ba39d3d5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NC(C)c1ccc(OC2CCN(c3ncnc(N4CCC(C)(O)C4)c3F)C2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(N4CCC4)c3F)C2)cc1 </SMILES> | {"source_smiles": "CC(=O)NC(C)c1ccc(OC2CCN(c3ncnc(N4CCC(C)(O)C4)c3F)C2)cc1", "properties": {"plogp": {"source": -0.66, "target": 0.56, "change": 1.22}, "qed": {"source": 0.71, "target": 0.81, "change": 0.1}, "drd2": {"source": 0.02, "target": 0.04, "change": 0.02}, "bbbp": {"source": 0.47, "target": 0.78, "change": 0.3... | bbbp+plogp+qed | CC(=O)NC(C)c1ccc(OC2CCN(c3ncnc(N4CCC(C)(O)C4)c3F)C2)cc1 | CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(N4CCC4)c3F)C2)cc1 | {
"plogp": {
"source": -0.66,
"target": 0.56,
"change": 1.22
},
"qed": {
"source": 0.71,
"target": 0.81,
"change": 0.1
},
"drd2": {
"source": 0.02,
"target": 0.04,
"change": 0.02
},
"bbbp": {
"source": 0.47,
"target": 0.78,
"change": 0.31
},
"mutagenicit... | 1 | train | seen | CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(N4CCC4)c3F)C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:2f05cc5d65979710 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NC1=C(NCCO)C(=O)c2ccccc2C1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> CC(=O)NC1=C(NCc2ccc(Cl)cc2)C(=O)c2ccccc2C1=O </SMILES> | {"source_smiles": "CC(=O)NC1=C(NCCO)C(=O)c2ccccc2C1=O", "properties": {"plogp": {"source": -0.76, "target": 1.44, "change": 2.2}, "qed": {"source": 0.72, "target": 0.88, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.46, "target": 0.74, "change": 0.28}, "mutagenicity": {"so... | bbbp+plogp+qed | CC(=O)NC1=C(NCCO)C(=O)c2ccccc2C1=O | CC(=O)NC1=C(NCc2ccc(Cl)cc2)C(=O)c2ccccc2C1=O | {
"plogp": {
"source": -0.76,
"target": 1.44,
"change": 2.2
},
"qed": {
"source": 0.72,
"target": 0.88,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.46,
"target": 0.74,
"change": 0.28
},
"mutagenicity": {
... | 4 | train | seen | CC(=O)NC1=C(NCc2ccc(Cl)cc2)C(=O)c2ccccc2C1=O | bbbp+plogp+qed |
mumoinstruct:train:430d746723f4be59 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(-n3cnc(CO)n3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> CC(=O)NCC1CN(c2ccc(-n3ccnc3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(-n3cnc(CO)n3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -1.51, "target": -0.36, "change": 1.15}, "qed": {"source": 0.81, "target": 0.93, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.58, "target": 0.86, "change": 0.28}, "mutag... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(-n3cnc(CO)n3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(-n3ccnc3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.51,
"target": -0.36,
"change": 1.15
},
"qed": {
"source": 0.81,
"target": 0.93,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.58,
"target": 0.86,
"change": 0.28
},
"mutagenicity": {
... | 5 | train | seen | CC(=O)NCC1CN(c2ccc(-n3ccnc3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:4d383aa2c7f570a2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(OC)c(NC(=O)CCN2CC[NH+](C)CC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> COc1ccc(OC)c(NC(=O)CCN2CCC(C)CC2)c1 </SMILES> | {"source_smiles": "COc1ccc(OC)c(NC(=O)CCN2CC[NH+](C)CC2)c1", "properties": {"plogp": {"source": -1.59, "target": 1.87, "change": 3.46}, "qed": {"source": 0.77, "target": 0.88, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.68, "target": 0.99, "change": 0.31}, "mutagenicit... | bbbp+plogp+qed | COc1ccc(OC)c(NC(=O)CCN2CC[NH+](C)CC2)c1 | COc1ccc(OC)c(NC(=O)CCN2CCC(C)CC2)c1 | {
"plogp": {
"source": -1.59,
"target": 1.87,
"change": 3.46
},
"qed": {
"source": 0.77,
"target": 0.88,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.68,
"target": 0.99,
"change": 0.31
},
"mutagenicity"... | 1 | train | seen | COc1ccc(OC)c(NC(=O)CCN2CCC(C)CC2)c1 | bbbp+plogp+qed |
mumoinstruct:train:af018d9c7748efb8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc(CN2CCCNCCNCCCNCC2)c2cccnc12 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> Oc1ccc(CN2CCN(Cc3ccccc3)CC2)c2cccnc12 </SMILES> | {"source_smiles": "Oc1ccc(CN2CCCNCCNCCCNCC2)c2cccnc12", "properties": {"plogp": {"source": -28.55, "target": 2.05, "change": 30.6}, "qed": {"source": 0.65, "target": 0.8, "change": 0.15}, "drd2": {"source": 0.34, "target": 0.06, "change": -0.28}, "bbbp": {"source": 0.57, "target": 0.95, "change": 0.38}, "mutagenicity":... | bbbp+plogp+qed | Oc1ccc(CN2CCCNCCNCCCNCC2)c2cccnc12 | Oc1ccc(CN2CCN(Cc3ccccc3)CC2)c2cccnc12 | {
"plogp": {
"source": -28.55,
"target": 2.05,
"change": 30.6
},
"qed": {
"source": 0.65,
"target": 0.8,
"change": 0.15
},
"drd2": {
"source": 0.34,
"target": 0.06,
"change": -0.28
},
"bbbp": {
"source": 0.57,
"target": 0.95,
"change": 0.38
},
"mutagenic... | 1 | train | seen | Oc1ccc(CN2CCN(Cc3ccccc3)CC2)c2cccnc12 | bbbp+plogp+qed |
mumoinstruct:train:d8bdbb886c54ce62 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CC(c2ccc(N3CC(CNC(C)=O)OC3=O)cc2F)=NO1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> CC(=O)NCC1CN(c2ccc(-c3nnc(C)s3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CC(c2ccc(N3CC(CNC(C)=O)OC3=O)cc2F)=NO1", "properties": {"plogp": {"source": -1.36, "target": 0.02, "change": 1.38}, "qed": {"source": 0.75, "target": 0.91, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.55, "target": 0.84, "change": 0.29}, "muta... | bbbp+plogp+qed | CC(=O)NCC1CC(c2ccc(N3CC(CNC(C)=O)OC3=O)cc2F)=NO1 | CC(=O)NCC1CN(c2ccc(-c3nnc(C)s3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.36,
"target": 0.02,
"change": 1.38
},
"qed": {
"source": 0.75,
"target": 0.91,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.55,
"target": 0.84,
"change": 0.29
},
"mutagenicity": {
... | 4 | train | seen | CC(=O)NCC1CN(c2ccc(-c3nnc(C)s3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:4eb3838100de9bdc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+](CC)c1ccc(CNC2CCC([NH+](C)C)C2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> CC[NH+](CC)c1ccc(CNC2CCCC2)cc1 </SMILES> | {"source_smiles": "CC[NH+](CC)c1ccc(CNC2CCC([NH+](C)C)C2)cc1", "properties": {"plogp": {"source": -3.7, "target": -0.25, "change": 3.45}, "qed": {"source": 0.66, "target": 0.79, "change": 0.13}, "drd2": {"source": 0.03, "target": 0.01, "change": -0.02}, "bbbp": {"source": 0.43, "target": 0.68, "change": 0.25}, "mutagen... | bbbp+plogp+qed | CC[NH+](CC)c1ccc(CNC2CCC([NH+](C)C)C2)cc1 | CC[NH+](CC)c1ccc(CNC2CCCC2)cc1 | {
"plogp": {
"source": -3.7,
"target": -0.25,
"change": 3.45
},
"qed": {
"source": 0.66,
"target": 0.79,
"change": 0.13
},
"drd2": {
"source": 0.03,
"target": 0.01,
"change": -0.02
},
"bbbp": {
"source": 0.43,
"target": 0.68,
"change": 0.25
},
"mutagenic... | 2 | train | seen | CC[NH+](CC)c1ccc(CNC2CCCC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:b835c777a3c35e9c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+](C)Cc1cccc(CNC(=O)c2nc3nccc(C)n3n2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> Cc1ccnc2nc(C(=O)NCc3cccc(Cl)c3)nn12 </SMILES> | {"source_smiles": "CC[NH+](C)Cc1cccc(CNC(=O)c2nc3nccc(C)n3n2)c1", "properties": {"plogp": {"source": -1.98, "target": 0.86, "change": 2.84}, "qed": {"source": 0.68, "target": 0.8, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.56, "target": 0.96, "change": 0.4}, "mutagenici... | bbbp+plogp+qed | CC[NH+](C)Cc1cccc(CNC(=O)c2nc3nccc(C)n3n2)c1 | Cc1ccnc2nc(C(=O)NCc3cccc(Cl)c3)nn12 | {
"plogp": {
"source": -1.98,
"target": 0.86,
"change": 2.84
},
"qed": {
"source": 0.68,
"target": 0.8,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.56,
"target": 0.96,
"change": 0.4
},
"mutagenicity": {
... | 5 | train | seen | Cc1ccnc2nc(C(=O)NCc3cccc(Cl)c3)nn12 | bbbp+plogp+qed |
mumoinstruct:train:cea6f96409675fb5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CCC[NH+](CCNC(=O)NCC2CC(O)C[NH+]2Cc2ccccc2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> CC1CCCCC1NC(=O)NCC1CC(O)C[NH+]1Cc1ccccc1 </SMILES> | {"source_smiles": "CC1CCC[NH+](CCNC(=O)NCC2CC(O)C[NH+]2Cc2ccccc2)C1", "properties": {"plogp": {"source": -5.34, "target": -2.51, "change": 2.83}, "qed": {"source": 0.42, "target": 0.64, "change": 0.22}, "drd2": {"source": 0.02, "target": 0.0, "change": -0.02}, "bbbp": {"source": 0.16, "target": 0.47, "change": 0.31}, "... | bbbp+plogp+qed | CC1CCC[NH+](CCNC(=O)NCC2CC(O)C[NH+]2Cc2ccccc2)C1 | CC1CCCCC1NC(=O)NCC1CC(O)C[NH+]1Cc1ccccc1 | {
"plogp": {
"source": -5.34,
"target": -2.51,
"change": 2.83
},
"qed": {
"source": 0.42,
"target": 0.64,
"change": 0.22
},
"drd2": {
"source": 0.02,
"target": 0,
"change": -0.02
},
"bbbp": {
"source": 0.16,
"target": 0.47,
"change": 0.31
},
"mutagenicit... | 4 | train | seen | CC1CCCCC1NC(=O)NCC1CC(O)C[NH+]1Cc1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:e388b57e4ced8ac6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1Cc2ccc(NS(=O)(=O)c3ccc4c(c3)NC(=O)CO4)cc2N1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> Cc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc1C </SMILES> | {"source_smiles": "O=C1Cc2ccc(NS(=O)(=O)c3ccc4c(c3)NC(=O)CO4)cc2N1", "properties": {"plogp": {"source": 0.06, "target": 1.26, "change": 1.2}, "qed": {"source": 0.76, "target": 0.9, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.47, "target": 0.78, "change": 0.31}, "mutageni... | bbbp+plogp+qed | O=C1Cc2ccc(NS(=O)(=O)c3ccc4c(c3)NC(=O)CO4)cc2N1 | Cc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc1C | {
"plogp": {
"source": 0.06,
"target": 1.26,
"change": 1.2
},
"qed": {
"source": 0.76,
"target": 0.9,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.47,
"target": 0.78,
"change": 0.31
},
"mutagenicity": {
"... | 4 | train | seen | Cc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc1C | bbbp+plogp+qed |
mumoinstruct:train:e0615b0e69f49403 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[N+](C)(C)CC(CC(=O)[O-])NC(=O)OCc1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> CC(C)C(CC(=O)[O-])NC(=O)OCc1ccccc1 </SMILES> | {"source_smiles": "C[N+](C)(C)CC(CC(=O)[O-])NC(=O)OCc1ccccc1", "properties": {"plogp": {"source": -1.59, "target": -0.49, "change": 1.1}, "qed": {"source": 0.72, "target": 0.83, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.26, "target": 0.86, "change": 0.6}, "mutagenicity... | bbbp+plogp+qed | C[N+](C)(C)CC(CC(=O)[O-])NC(=O)OCc1ccccc1 | CC(C)C(CC(=O)[O-])NC(=O)OCc1ccccc1 | {
"plogp": {
"source": -1.59,
"target": -0.49,
"change": 1.1
},
"qed": {
"source": 0.72,
"target": 0.83,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.26,
"target": 0.86,
"change": 0.6
},
"mutagenicity": {
... | 4 | train | seen | CC(C)C(CC(=O)[O-])NC(=O)OCc1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:b73251104f18576f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#Cc1ccc(N2CCCN(c3ccnc4sc(C(N)=O)c(N)c34)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> NC(=O)c1sc2nccc(N3CCOCC3)c2c1N </SMILES> | {"source_smiles": "N#Cc1ccc(N2CCCN(c3ccnc4sc(C(N)=O)c(N)c34)CC2)cc1", "properties": {"plogp": {"source": -2.59, "target": -0.27, "change": 2.32}, "qed": {"source": 0.71, "target": 0.85, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.72, "target": 0.97, "change": 0.25}, "... | bbbp+plogp+qed | N#Cc1ccc(N2CCCN(c3ccnc4sc(C(N)=O)c(N)c34)CC2)cc1 | NC(=O)c1sc2nccc(N3CCOCC3)c2c1N | {
"plogp": {
"source": -2.59,
"target": -0.27,
"change": 2.32
},
"qed": {
"source": 0.71,
"target": 0.85,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.72,
"target": 0.97,
"change": 0.25
},
"mutagenicit... | 5 | train | seen | NC(=O)c1sc2nccc(N3CCOCC3)c2c1N | bbbp+plogp+qed |
mumoinstruct:train:aa37420db1e701a4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1C(=O)Nc2ccc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)cc2NC1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> O=C1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc2N1 </SMILES> | {"source_smiles": "CC1C(=O)Nc2ccc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)cc2NC1=O", "properties": {"plogp": {"source": -3.15, "target": 1.41, "change": 4.56}, "qed": {"source": 0.7, "target": 0.85, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.54, "target": 0.86, "change": 0.32},... | bbbp+plogp+qed | CC1C(=O)Nc2ccc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)cc2NC1=O | O=C1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc2N1 | {
"plogp": {
"source": -3.15,
"target": 1.41,
"change": 4.56
},
"qed": {
"source": 0.7,
"target": 0.85,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.54,
"target": 0.86,
"change": 0.32
},
"mutagenicity": {
... | 5 | train | seen | O=C1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc2N1 | bbbp+plogp+qed |
mumoinstruct:train:256a56a69854772c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCNC1(C(=O)[O-])CCC([NH+]2CCC(C[NH+](C)C)CC2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CCNC1(C(=O)[O-])CCC([NH+]2CCC(C(C)(C)C)CC2)C1 </SMILES> | {"source_smiles": "CCNC1(C(=O)[O-])CCC([NH+]2CCC(C[NH+](C)C)CC2)C1", "properties": {"plogp": {"source": -7.28, "target": -4.17, "change": 3.11}, "qed": {"source": 0.49, "target": 0.77, "change": 0.28}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.13, "target": 0.46, "change": 0.33}, "m... | bbbp+plogp+qed | CCNC1(C(=O)[O-])CCC([NH+]2CCC(C[NH+](C)C)CC2)C1 | CCNC1(C(=O)[O-])CCC([NH+]2CCC(C(C)(C)C)CC2)C1 | {
"plogp": {
"source": -7.28,
"target": -4.17,
"change": 3.11
},
"qed": {
"source": 0.49,
"target": 0.77,
"change": 0.28
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.13,
"target": 0.46,
"change": 0.33
},
"mutagenicit... | 2 | train | seen | CCNC1(C(=O)[O-])CCC([NH+]2CCC(C(C)(C)C)CC2)C1 | bbbp+plogp+qed |
mumoinstruct:train:b86d9050da1e275d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(C[NH+]1Cc2ccccc2C1)NC1CCCc2nc(-c3cccnc3)ncc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> CCC(=O)NC1CCCc2nc(-c3cccnc3)ncc21 </SMILES> | {"source_smiles": "O=C(C[NH+]1Cc2ccccc2C1)NC1CCCc2nc(-c3cccnc3)ncc21", "properties": {"plogp": {"source": -1.34, "target": 0.43, "change": 1.77}, "qed": {"source": 0.71, "target": 0.94, "change": 0.23}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.69, "target": 0.95, "change": 0.26}, "mut... | bbbp+plogp+qed | O=C(C[NH+]1Cc2ccccc2C1)NC1CCCc2nc(-c3cccnc3)ncc21 | CCC(=O)NC1CCCc2nc(-c3cccnc3)ncc21 | {
"plogp": {
"source": -1.34,
"target": 0.43,
"change": 1.77
},
"qed": {
"source": 0.71,
"target": 0.94,
"change": 0.23
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.69,
"target": 0.95,
"change": 0.26
},
"mutagenicity": {
... | 0 | train | seen | CCC(=O)NC1CCCc2nc(-c3cccnc3)ncc21 | bbbp+plogp+qed |
mumoinstruct:train:f5c21bb6bb0a6d4c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (p... | <SMILES> Oc1ccc2c3c1OC1c4[nH]c5c(Br)cccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -29.03, "target": -25.66, "change": 3.37}, "qed": {"source": 0.25, "target": 0.5, "change": 0.25}, "drd2": {"source": 0.03, "target": 0.99, "change": 0.96}, "bbbp": {"source": ... | bbbp+plogp+qed | NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1c4[nH]c5c(Br)cccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -29.03,
"target": -25.66,
"change": 3.37
},
"qed": {
"source": 0.25,
"target": 0.5,
"change": 0.25
},
"drd2": {
"source": 0.03,
"target": 0.99,
"change": 0.96
},
"bbbp": {
"source": 0.62,
"target": 0.96,
"change": 0.34
},
"mutageni... | 1 | train | seen | Oc1ccc2c3c1OC1c4[nH]c5c(Br)cccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | bbbp+plogp+qed |
mumoinstruct:train:52008158078a527f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCNS(=O)(=O)c1ccc(OC)c(C(=O)NCCN(C)Cc2ccccc2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> COc1ccc(Cl)cc1C(=O)NCCN(C)Cc1ccccc1 </SMILES> | {"source_smiles": "CCNS(=O)(=O)c1ccc(OC)c(C(=O)NCCN(C)Cc2ccccc2)c1", "properties": {"plogp": {"source": 0.96, "target": 2.24, "change": 1.28}, "qed": {"source": 0.63, "target": 0.85, "change": 0.22}, "drd2": {"source": 0.03, "target": 0.81, "change": 0.78}, "bbbp": {"source": 0.66, "target": 0.96, "change": 0.3}, "muta... | bbbp+plogp+qed | CCNS(=O)(=O)c1ccc(OC)c(C(=O)NCCN(C)Cc2ccccc2)c1 | COc1ccc(Cl)cc1C(=O)NCCN(C)Cc1ccccc1 | {
"plogp": {
"source": 0.96,
"target": 2.24,
"change": 1.28
},
"qed": {
"source": 0.63,
"target": 0.85,
"change": 0.22
},
"drd2": {
"source": 0.03,
"target": 0.81,
"change": 0.78
},
"bbbp": {
"source": 0.66,
"target": 0.96,
"change": 0.3
},
"mutagenicity... | 0 | train | seen | COc1ccc(Cl)cc1C(=O)NCCN(C)Cc1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:0206b77e1b12dc1d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1nnc(Nc2ccc(C(=O)O)cc2)nc1O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only ... | <SMILES> Cc1cc(C)nc(Nc2ccc(C(=O)O)cc2)n1 </SMILES> | {"source_smiles": "Cc1nnc(Nc2ccc(C(=O)O)cc2)nc1O", "properties": {"plogp": {"source": 0.4, "target": 1.73, "change": 1.33}, "qed": {"source": 0.75, "target": 0.87, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.14, "target": 0.34, "change": 0.2}, "mutagenicity": {"source": ... | bbbp+plogp+qed | Cc1nnc(Nc2ccc(C(=O)O)cc2)nc1O | Cc1cc(C)nc(Nc2ccc(C(=O)O)cc2)n1 | {
"plogp": {
"source": 0.4,
"target": 1.73,
"change": 1.33
},
"qed": {
"source": 0.75,
"target": 0.87,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.14,
"target": 0.34,
"change": 0.2
},
"mutagenicity": {
"... | 0 | train | seen | Cc1cc(C)nc(Nc2ccc(C(=O)O)cc2)n1 | bbbp+plogp+qed |
mumoinstruct:train:0dc908cf0cb2cb39 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2c(c(C[NH+](C)CCNS(C)(=O)=O)c1)OC(C)C2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> COc1cc2c(c(C[NH+](C)CCC(F)(F)F)c1)OC(C)C2 </SMILES> | {"source_smiles": "COc1cc2c(c(C[NH+](C)CCNS(C)(=O)=O)c1)OC(C)C2", "properties": {"plogp": {"source": -3.31, "target": -1.7, "change": 1.61}, "qed": {"source": 0.71, "target": 0.9, "change": 0.19}, "drd2": {"source": 0.01, "target": 0.04, "change": 0.03}, "bbbp": {"source": 0.64, "target": 0.9, "change": 0.26}, "mutagen... | bbbp+plogp+qed | COc1cc2c(c(C[NH+](C)CCNS(C)(=O)=O)c1)OC(C)C2 | COc1cc2c(c(C[NH+](C)CCC(F)(F)F)c1)OC(C)C2 | {
"plogp": {
"source": -3.31,
"target": -1.7,
"change": 1.61
},
"qed": {
"source": 0.71,
"target": 0.9,
"change": 0.19
},
"drd2": {
"source": 0.01,
"target": 0.04,
"change": 0.03
},
"bbbp": {
"source": 0.64,
"target": 0.9,
"change": 0.26
},
"mutagenicity... | 4 | train | seen | COc1cc2c(c(C[NH+](C)CCC(F)(F)F)c1)OC(C)C2 | bbbp+plogp+qed |
mumoinstruct:train:41d5f82f74db443d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Clc1ccc2c(N3CCN(c4ccnc5cc(Cl)ccc45)CCN(c4ccnc5cc(Cl)ccc45)CC3)ccnc2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and... | <SMILES> Clc1ccc2c(N3CCN(Cc4ccc(-c5ccccc5)cc4)CC3)ccnc2c1 </SMILES> | {"source_smiles": "Clc1ccc2c(N3CCN(c4ccnc5cc(Cl)ccc45)CCN(c4ccnc5cc(Cl)ccc45)CC3)ccnc2c1", "properties": {"plogp": {"source": -6.11, "target": 3.86, "change": 9.97}, "qed": {"source": 0.2, "target": 0.42, "change": 0.22}, "drd2": {"source": 0.03, "target": 0.92, "change": 0.89}, "bbbp": {"source": 0.63, "target": 0.96,... | bbbp+plogp+qed | Clc1ccc2c(N3CCN(c4ccnc5cc(Cl)ccc45)CCN(c4ccnc5cc(Cl)ccc45)CC3)ccnc2c1 | Clc1ccc2c(N3CCN(Cc4ccc(-c5ccccc5)cc4)CC3)ccnc2c1 | {
"plogp": {
"source": -6.11,
"target": 3.86,
"change": 9.97
},
"qed": {
"source": 0.2,
"target": 0.42,
"change": 0.22
},
"drd2": {
"source": 0.03,
"target": 0.92,
"change": 0.89
},
"bbbp": {
"source": 0.63,
"target": 0.96,
"change": 0.33
},
"mutagenicit... | 5 | train | seen | Clc1ccc2c(N3CCN(Cc4ccc(-c5ccccc5)cc4)CC3)ccnc2c1 | bbbp+plogp+qed |
mumoinstruct:train:fb58e0c3d0d2d658 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C#N)CN(C)C(=O)C1C=CC([NH3+])C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should o... | <SMILES> CC(C#N)CN(C)C(=O)C1C=CC(NC(=O)C(C)C)C1 </SMILES> | {"source_smiles": "CC(C#N)CN(C)C(=O)C1C=CC([NH3+])C1", "properties": {"plogp": {"source": -3.91, "target": -1.87, "change": 2.04}, "qed": {"source": 0.65, "target": 0.77, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.6, "target": 0.88, "change": 0.28}, "mutagenicity": {"so... | bbbp+plogp+qed | CC(C#N)CN(C)C(=O)C1C=CC([NH3+])C1 | CC(C#N)CN(C)C(=O)C1C=CC(NC(=O)C(C)C)C1 | {
"plogp": {
"source": -3.91,
"target": -1.87,
"change": 2.04
},
"qed": {
"source": 0.65,
"target": 0.77,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.6,
"target": 0.88,
"change": 0.28
},
"mutagenicity": {
... | 4 | train | seen | CC(C#N)CN(C)C(=O)C1C=CC(NC(=O)C(C)C)C1 | bbbp+plogp+qed |
mumoinstruct:train:1cf9e517fb916587 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(NC(=O)c1ccccc1)C(=O)NCC(C)(C)[NH+](C)C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> CC(NC(=O)c1ccccc1)C(=O)NCC(F)(F)F </SMILES> | {"source_smiles": "CC(NC(=O)c1ccccc1)C(=O)NCC(C)(C)[NH+](C)C", "properties": {"plogp": {"source": -1.89, "target": 0.45, "change": 2.34}, "qed": {"source": 0.68, "target": 0.87, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.25, "target": 0.97, "change": 0.72}, "mutagenicit... | bbbp+plogp+qed | CC(NC(=O)c1ccccc1)C(=O)NCC(C)(C)[NH+](C)C | CC(NC(=O)c1ccccc1)C(=O)NCC(F)(F)F | {
"plogp": {
"source": -1.89,
"target": 0.45,
"change": 2.34
},
"qed": {
"source": 0.68,
"target": 0.87,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.25,
"target": 0.97,
"change": 0.72
},
"mutagenicity": {
... | 0 | train | seen | CC(NC(=O)c1ccccc1)C(=O)NCC(F)(F)F | bbbp+plogp+qed |
mumoinstruct:train:bc4307312cb025c5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)C1CCC(NC(=O)c2cccnc2SCc2ccc(C(N)=O)cc2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> NC(=O)c1ccc(CSc2ncccc2C(=O)NC2CCCC2)cc1 </SMILES> | {"source_smiles": "C[NH+](C)C1CCC(NC(=O)c2cccnc2SCc2ccc(C(N)=O)cc2)C1", "properties": {"plogp": {"source": -1.45, "target": 1.86, "change": 3.31}, "qed": {"source": 0.61, "target": 0.78, "change": 0.17}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.28, "target": 0.87, "change": 0.59}, ... | bbbp+plogp+qed | C[NH+](C)C1CCC(NC(=O)c2cccnc2SCc2ccc(C(N)=O)cc2)C1 | NC(=O)c1ccc(CSc2ncccc2C(=O)NC2CCCC2)cc1 | {
"plogp": {
"source": -1.45,
"target": 1.86,
"change": 3.31
},
"qed": {
"source": 0.61,
"target": 0.78,
"change": 0.17
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.28,
"target": 0.87,
"change": 0.59
},
"mutagenicity... | 1 | train | seen | NC(=O)c1ccc(CSc2ncccc2C(=O)NC2CCCC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:232a2e51679a4f0f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#Cc1cccnc1N1CCN(C(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> COc1ccc(NC(=O)N2CCN(c3ncccc3C#N)CC2)cc1 </SMILES> | {"source_smiles": "N#Cc1cccnc1N1CCN(C(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1", "properties": {"plogp": {"source": 0.15, "target": 1.31, "change": 1.16}, "qed": {"source": 0.81, "target": 0.93, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.61, "target": 0.81, "change": 0.2}, "mutagen... | bbbp+plogp+qed | N#Cc1cccnc1N1CCN(C(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1 | COc1ccc(NC(=O)N2CCN(c3ncccc3C#N)CC2)cc1 | {
"plogp": {
"source": 0.15,
"target": 1.31,
"change": 1.16
},
"qed": {
"source": 0.81,
"target": 0.93,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.61,
"target": 0.81,
"change": 0.2
},
"mutagenicity": {
... | 1 | train | seen | COc1ccc(NC(=O)N2CCN(c3ncccc3C#N)CC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:a688707c61eddaff | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Cc1ccccc1)Nc1ccc(O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only con... | <SMILES> O=C(Cc1ccccc1)Nc1ccc(Cl)c(Cl)c1 </SMILES> | {"source_smiles": "O=C(Cc1ccccc1)Nc1ccc(O)cc1", "properties": {"plogp": {"source": 2.27, "target": 3.32, "change": 1.05}, "qed": {"source": 0.79, "target": 0.9, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.61, "target": 0.95, "change": 0.34}, "mutagenicity": {"source": 0.... | bbbp+plogp+qed | O=C(Cc1ccccc1)Nc1ccc(O)cc1 | O=C(Cc1ccccc1)Nc1ccc(Cl)c(Cl)c1 | {
"plogp": {
"source": 2.27,
"target": 3.32,
"change": 1.05
},
"qed": {
"source": 0.79,
"target": 0.9,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.61,
"target": 0.95,
"change": 0.34
},
"mutagenicity": {
... | 5 | train | seen | O=C(Cc1ccccc1)Nc1ccc(Cl)c(Cl)c1 | bbbp+plogp+qed |
mumoinstruct:train:875c4abe7ae0ec80 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)c1sccc1S(=O)(=O)Nc1ccc(S(N)(=O)=O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> COC(=O)c1sccc1S(=O)(=O)Nc1ccc(Cl)cc1 </SMILES> | {"source_smiles": "COC(=O)c1sccc1S(=O)(=O)Nc1ccc(S(N)(=O)=O)cc1", "properties": {"plogp": {"source": 0.24, "target": 1.84, "change": 1.6}, "qed": {"source": 0.75, "target": 0.87, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.39, "target": 0.77, "change": 0.38}, "mutagenici... | bbbp+plogp+qed | COC(=O)c1sccc1S(=O)(=O)Nc1ccc(S(N)(=O)=O)cc1 | COC(=O)c1sccc1S(=O)(=O)Nc1ccc(Cl)cc1 | {
"plogp": {
"source": 0.24,
"target": 1.84,
"change": 1.6
},
"qed": {
"source": 0.75,
"target": 0.87,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.39,
"target": 0.77,
"change": 0.38
},
"mutagenicity": {
... | 5 | train | seen | COC(=O)c1sccc1S(=O)(=O)Nc1ccc(Cl)cc1 | bbbp+plogp+qed |
mumoinstruct:train:d31ba86957e6db10 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1cc2c(cc1C(C)O)CC(NCC(O)c1ccc(O)c3[nH]c(=O)ccc13)C2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> Cc1c(C)c(C)c2c(c1C)CC(NCC(O)c1ccc(O)c3[nH]c(=O)ccc13)C2 </SMILES> | {"source_smiles": "CCc1cc2c(cc1C(C)O)CC(NCC(O)c1ccc(O)c3[nH]c(=O)ccc13)C2", "properties": {"plogp": {"source": -0.59, "target": 0.42, "change": 1.01}, "qed": {"source": 0.43, "target": 0.55, "change": 0.12}, "drd2": {"source": 0.52, "target": 0.08, "change": -0.44}, "bbbp": {"source": 0.29, "target": 0.64, "change": 0.... | bbbp+plogp+qed | CCc1cc2c(cc1C(C)O)CC(NCC(O)c1ccc(O)c3[nH]c(=O)ccc13)C2 | Cc1c(C)c(C)c2c(c1C)CC(NCC(O)c1ccc(O)c3[nH]c(=O)ccc13)C2 | {
"plogp": {
"source": -0.59,
"target": 0.42,
"change": 1.01
},
"qed": {
"source": 0.43,
"target": 0.55,
"change": 0.12
},
"drd2": {
"source": 0.52,
"target": 0.08,
"change": -0.44
},
"bbbp": {
"source": 0.29,
"target": 0.64,
"change": 0.35
},
"mutagenic... | 0 | train | seen | Cc1c(C)c(C)c2c(c1C)CC(NCC(O)c1ccc(O)c3[nH]c(=O)ccc13)C2 | bbbp+plogp+qed |
mumoinstruct:train:1bd085dbe87f7afc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> [NH3+]C1CCCCCC1C(=O)NCC(=O)[O-] </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should onl... | <SMILES> CC1CCCCC1C(=O)NCC(=O)[O-] </SMILES> | {"source_smiles": "[NH3+]C1CCCCCC1C(=O)NCC(=O)[O-]", "properties": {"plogp": {"source": -7.88, "target": -2.3, "change": 5.58}, "qed": {"source": 0.53, "target": 0.68, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.39, "target": 0.9, "change": 0.51}, "mutagenicity": {"sourc... | bbbp+plogp+qed | [NH3+]C1CCCCCC1C(=O)NCC(=O)[O-] | CC1CCCCC1C(=O)NCC(=O)[O-] | {
"plogp": {
"source": -7.88,
"target": -2.3,
"change": 5.58
},
"qed": {
"source": 0.53,
"target": 0.68,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.39,
"target": 0.9,
"change": 0.51
},
"mutagenicity": {
... | 5 | train | seen | CC1CCCCC1C(=O)NCC(=O)[O-] | bbbp+plogp+qed |
mumoinstruct:train:bbd5b7928106165e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCC(O)CO)Nc1ccc(-c2csnn2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> CC(C)CC(O)CNC(=O)Nc1ccc(-c2csnn2)cc1 </SMILES> | {"source_smiles": "O=C(NCC(O)CO)Nc1ccc(-c2csnn2)cc1", "properties": {"plogp": {"source": -0.73, "target": 0.63, "change": 1.36}, "qed": {"source": 0.65, "target": 0.76, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.47, "target": 0.77, "change": 0.3}, "mutagenicity": {"sour... | bbbp+plogp+qed | O=C(NCC(O)CO)Nc1ccc(-c2csnn2)cc1 | CC(C)CC(O)CNC(=O)Nc1ccc(-c2csnn2)cc1 | {
"plogp": {
"source": -0.73,
"target": 0.63,
"change": 1.36
},
"qed": {
"source": 0.65,
"target": 0.76,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.47,
"target": 0.77,
"change": 0.3
},
"mutagenicity": {
... | 4 | train | seen | CC(C)CC(O)CNC(=O)Nc1ccc(-c2csnn2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:c80c69a2c48e6544 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)CC(C[NH+](C)C)NC(=O)c1ccc(C(=O)N(C)C)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CC(C)CC(NC(=O)c1ccc(C(=O)N(C)C)cc1)C(C)(C)C </SMILES> | {"source_smiles": "CC(C)CC(C[NH+](C)C)NC(=O)c1ccc(C(=O)N(C)C)cc1", "properties": {"plogp": {"source": -1.39, "target": 1.53, "change": 2.92}, "qed": {"source": 0.78, "target": 0.9, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.4, "target": 0.96, "change": 0.56}, "mutagenic... | bbbp+plogp+qed | CC(C)CC(C[NH+](C)C)NC(=O)c1ccc(C(=O)N(C)C)cc1 | CC(C)CC(NC(=O)c1ccc(C(=O)N(C)C)cc1)C(C)(C)C | {
"plogp": {
"source": -1.39,
"target": 1.53,
"change": 2.92
},
"qed": {
"source": 0.78,
"target": 0.9,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.4,
"target": 0.96,
"change": 0.56
},
"mutagenicity": {
... | 2 | train | seen | CC(C)CC(NC(=O)c1ccc(C(=O)N(C)C)cc1)C(C)(C)C | bbbp+plogp+qed |
mumoinstruct:train:21acff81f2149af8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)c1ccc(OCCCN2CCC(NC(=O)C(N)CO)C2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> CC(=O)c1ccc(OCCCN2CCC(NC(=O)c3cccnc3)C2)cc1 </SMILES> | {"source_smiles": "CC(=O)c1ccc(OCCCN2CCC(NC(=O)C(N)CO)C2)cc1", "properties": {"plogp": {"source": -1.14, "target": 0.95, "change": 2.09}, "qed": {"source": 0.43, "target": 0.57, "change": 0.14}, "drd2": {"source": 0.02, "target": 0.25, "change": 0.23}, "bbbp": {"source": 0.46, "target": 0.77, "change": 0.31}, "mutageni... | bbbp+plogp+qed | CC(=O)c1ccc(OCCCN2CCC(NC(=O)C(N)CO)C2)cc1 | CC(=O)c1ccc(OCCCN2CCC(NC(=O)c3cccnc3)C2)cc1 | {
"plogp": {
"source": -1.14,
"target": 0.95,
"change": 2.09
},
"qed": {
"source": 0.43,
"target": 0.57,
"change": 0.14
},
"drd2": {
"source": 0.02,
"target": 0.25,
"change": 0.23
},
"bbbp": {
"source": 0.46,
"target": 0.77,
"change": 0.31
},
"mutagenici... | 2 | train | seen | CC(=O)c1ccc(OCCCN2CCC(NC(=O)c3cccnc3)C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:f6ba603bd179f6fe | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(C(=O)Nc2ccc(-c3nnc([S-])o3)cc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> COc1ccc(NC(=O)c2ccc(OC)cc2)cc1 </SMILES> | {"source_smiles": "COc1ccc(C(=O)Nc2ccc(-c3nnc([S-])o3)cc2)cc1", "properties": {"plogp": {"source": 1.35, "target": 2.66, "change": 1.31}, "qed": {"source": 0.74, "target": 0.92, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.53, "target": 0.78, "change": 0.25}, "mutagenicit... | bbbp+plogp+qed | COc1ccc(C(=O)Nc2ccc(-c3nnc([S-])o3)cc2)cc1 | COc1ccc(NC(=O)c2ccc(OC)cc2)cc1 | {
"plogp": {
"source": 1.35,
"target": 2.66,
"change": 1.31
},
"qed": {
"source": 0.74,
"target": 0.92,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.53,
"target": 0.78,
"change": 0.25
},
"mutagenicity": {
... | 5 | train | seen | COc1ccc(NC(=O)c2ccc(OC)cc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:4aa4f45066560479 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient... | <SMILES> Oc1ccc2c3c1OC1c4[nH]c5c(F)cccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "CC(=O)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -28.61, "target": -26.05, "change": 2.56}, "qed": {"source": 0.29, "target": 0.58, "change": 0.29}, "drd2": {"source": 0.03, "target": 0.99, "change": 0.96}, "bbbp": {"sourc... | bbbp+plogp+qed | CC(=O)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1c4[nH]c5c(F)cccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -28.61,
"target": -26.05,
"change": 2.56
},
"qed": {
"source": 0.29,
"target": 0.58,
"change": 0.29
},
"drd2": {
"source": 0.03,
"target": 0.99,
"change": 0.96
},
"bbbp": {
"source": 0.53,
"target": 0.98,
"change": 0.45
},
"mutagen... | 2 | train | seen | Oc1ccc2c3c1OC1c4[nH]c5c(F)cccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | bbbp+plogp+qed |
mumoinstruct:train:fbd0dcfef4c78d91 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ocnc1CNC(=O)NCC1CCC[NH+]1C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only ... | <SMILES> Cc1ocnc1CNC(=O)NCC1CCC(C)(C)CC1 </SMILES> | {"source_smiles": "Cc1ocnc1CNC(=O)NCC1CCC[NH+]1C", "properties": {"plogp": {"source": -4.1, "target": 0.78, "change": 4.88}, "qed": {"source": 0.67, "target": 0.89, "change": 0.22}, "drd2": {"source": 0.01, "target": 0.02, "change": 0.01}, "bbbp": {"source": 0.37, "target": 0.98, "change": 0.61}, "mutagenicity": {"sour... | bbbp+plogp+qed | Cc1ocnc1CNC(=O)NCC1CCC[NH+]1C | Cc1ocnc1CNC(=O)NCC1CCC(C)(C)CC1 | {
"plogp": {
"source": -4.1,
"target": 0.78,
"change": 4.88
},
"qed": {
"source": 0.67,
"target": 0.89,
"change": 0.22
},
"drd2": {
"source": 0.01,
"target": 0.02,
"change": 0.01
},
"bbbp": {
"source": 0.37,
"target": 0.98,
"change": 0.61
},
"mutagenicit... | 5 | train | seen | Cc1ocnc1CNC(=O)NCC1CCC(C)(C)CC1 | bbbp+plogp+qed |
mumoinstruct:train:98c17db0e047366e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C[NH+]1CCCCC1)NC(=O)C=Cc1cc2cnn(C(C)C)c2[nH]c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CC1CC1NC(=O)C=Cc1cc2cnn(C(C)C)c2[nH]c1=O </SMILES> | {"source_smiles": "CC(C[NH+]1CCCCC1)NC(=O)C=Cc1cc2cnn(C(C)C)c2[nH]c1=O", "properties": {"plogp": {"source": -2.61, "target": -1.08, "change": 1.53}, "qed": {"source": 0.66, "target": 0.85, "change": 0.19}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.22, "target": 0.79, "change": 0.57}... | bbbp+plogp+qed | CC(C[NH+]1CCCCC1)NC(=O)C=Cc1cc2cnn(C(C)C)c2[nH]c1=O | CC1CC1NC(=O)C=Cc1cc2cnn(C(C)C)c2[nH]c1=O | {
"plogp": {
"source": -2.61,
"target": -1.08,
"change": 1.53
},
"qed": {
"source": 0.66,
"target": 0.85,
"change": 0.19
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.22,
"target": 0.79,
"change": 0.57
},
"mutagenicit... | 0 | train | seen | CC1CC1NC(=O)C=Cc1cc2cnn(C(C)C)c2[nH]c1=O | bbbp+plogp+qed |
mumoinstruct:train:36099e8cccaa7c0e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(N4CC(C)OC(C)C4)n3)C2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(C(C)C)n3)C2)cc1 </SMILES> | {"source_smiles": "CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(N4CC(C)OC(C)C4)n3)C2)cc1", "properties": {"plogp": {"source": -0.21, "target": 0.79, "change": 1.0}, "qed": {"source": 0.74, "target": 0.85, "change": 0.11}, "drd2": {"source": 0.02, "target": 0.0, "change": -0.02}, "bbbp": {"source": 0.51, "target": 0.85, "change": 0.3... | bbbp+plogp+qed | CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(N4CC(C)OC(C)C4)n3)C2)cc1 | CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(C(C)C)n3)C2)cc1 | {
"plogp": {
"source": -0.21,
"target": 0.79,
"change": 1
},
"qed": {
"source": 0.74,
"target": 0.85,
"change": 0.11
},
"drd2": {
"source": 0.02,
"target": 0,
"change": -0.02
},
"bbbp": {
"source": 0.51,
"target": 0.85,
"change": 0.34
},
"mutagenicity": ... | 1 | train | seen | CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(C(C)C)n3)C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:445fe15dcbd7d847 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1cccc(NC(=O)CCS(=O)(=O)c2ccc(Cl)cc2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> O=C(CCS(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(F)cc1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1cccc(NC(=O)CCS(=O)(=O)c2ccc(Cl)cc2)c1", "properties": {"plogp": {"source": 1.01, "target": 2.35, "change": 1.34}, "qed": {"source": 0.76, "target": 0.91, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.62, "target": 0.91, "change": 0.29}, "muta... | bbbp+plogp+qed | NS(=O)(=O)c1cccc(NC(=O)CCS(=O)(=O)c2ccc(Cl)cc2)c1 | O=C(CCS(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(F)cc1 | {
"plogp": {
"source": 1.01,
"target": 2.35,
"change": 1.34
},
"qed": {
"source": 0.76,
"target": 0.91,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.62,
"target": 0.91,
"change": 0.29
},
"mutagenicity": {
... | 5 | train | seen | O=C(CCS(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(F)cc1 | bbbp+plogp+qed |
mumoinstruct:train:1702b221f5e798b6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccccc1C(=O)NCC(=O)NCC(c1ccco1)[NH+]1CCCCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> Cc1ccccc1C(=O)NCC(=O)NCC(Cl)c1ccco1 </SMILES> | {"source_smiles": "Cc1ccccc1C(=O)NCC(=O)NCC(c1ccco1)[NH+]1CCCCC1", "properties": {"plogp": {"source": -1.46, "target": 0.56, "change": 2.02}, "qed": {"source": 0.69, "target": 0.8, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.29, "target": 0.8, "change": 0.51}, "mutagenic... | bbbp+plogp+qed | Cc1ccccc1C(=O)NCC(=O)NCC(c1ccco1)[NH+]1CCCCC1 | Cc1ccccc1C(=O)NCC(=O)NCC(Cl)c1ccco1 | {
"plogp": {
"source": -1.46,
"target": 0.56,
"change": 2.02
},
"qed": {
"source": 0.69,
"target": 0.8,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.29,
"target": 0.8,
"change": 0.51
},
"mutagenicity": {
... | 0 | train | seen | Cc1ccccc1C(=O)NCC(=O)NCC(Cl)c1ccco1 | bbbp+plogp+qed |
mumoinstruct:train:bd89b1e1f3c110d4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(F)cc2)cc1 </SMILES> | {"source_smiles": "Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1", "properties": {"plogp": {"source": 0.68, "target": 1.95, "change": 1.27}, "qed": {"source": 0.74, "target": 0.92, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.39, "target": 0.68, "change": 0.29}, "mutage... | bbbp+plogp+qed | Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1 | Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(F)cc2)cc1 | {
"plogp": {
"source": 0.68,
"target": 1.95,
"change": 1.27
},
"qed": {
"source": 0.74,
"target": 0.92,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.39,
"target": 0.68,
"change": 0.29
},
"mutagenicity": {
... | 5 | train | seen | Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(F)cc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:11672fd9a29369d9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Clc1ccc2c(N3CCN(c4ccnc5cc(Cl)ccc45)CCN(c4ccnc5cc(Cl)ccc45)CC3)ccnc2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and... | <SMILES> Clc1ccc2c(N3CCN(Cc4ccccc4)CC3)ccnc2c1 </SMILES> | {"source_smiles": "Clc1ccc2c(N3CCN(c4ccnc5cc(Cl)ccc45)CCN(c4ccnc5cc(Cl)ccc45)CC3)ccnc2c1", "properties": {"plogp": {"source": -6.11, "target": 2.83, "change": 8.94}, "qed": {"source": 0.2, "target": 0.71, "change": 0.51}, "drd2": {"source": 0.03, "target": 0.99, "change": 0.96}, "bbbp": {"source": 0.63, "target": 0.99,... | bbbp+plogp+qed | Clc1ccc2c(N3CCN(c4ccnc5cc(Cl)ccc45)CCN(c4ccnc5cc(Cl)ccc45)CC3)ccnc2c1 | Clc1ccc2c(N3CCN(Cc4ccccc4)CC3)ccnc2c1 | {
"plogp": {
"source": -6.11,
"target": 2.83,
"change": 8.94
},
"qed": {
"source": 0.2,
"target": 0.71,
"change": 0.51
},
"drd2": {
"source": 0.03,
"target": 0.99,
"change": 0.96
},
"bbbp": {
"source": 0.63,
"target": 0.99,
"change": 0.36
},
"mutagenicit... | 2 | train | seen | Clc1ccc2c(N3CCN(Cc4ccccc4)CC3)ccnc2c1 | bbbp+plogp+qed |
mumoinstruct:train:ec67b123c10cde74 | 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 Penalized octanol-water partition coefficient (pena... | <SMILES> CN(C)CCc1ccc2[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": -19.1, "change": 9.71}, "qed": {"source": 0.26, "target": 0.51, "change": 0.25}, "drd2": {"source": 0.04, "target": 0.79, "change": 0.75}, "bbbp": {"source": 0.5... | bbbp+plogp+qed | Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 | CN(C)CCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -28.81,
"target": -19.1,
"change": 9.71
},
"qed": {
"source": 0.26,
"target": 0.51,
"change": 0.25
},
"drd2": {
"source": 0.04,
"target": 0.79,
"change": 0.75
},
"bbbp": {
"source": 0.57,
"target": 0.94,
"change": 0.37
},
"mutageni... | 0 | train | seen | CN(C)CCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | bbbp+plogp+qed |
mumoinstruct:train:91b8a0b19b119d84 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(NC(=O)C(NC(=O)C1CC2=c3ccccc3=[NH+]C2C2c3ccccc3C(=O)N12)C(C)C)C(=O)[O-] </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP)... | <SMILES> CC(C)C(NC(=O)C1CC2=c3ccccc3=[NH+]C2C2c3ccccc3C(=O)N12)C(=O)NC1CCCC1 </SMILES> | {"source_smiles": "CC(NC(=O)C(NC(=O)C1CC2=c3ccccc3=[NH+]C2C2c3ccccc3C(=O)N12)C(C)C)C(=O)[O-]", "properties": {"plogp": {"source": -5.56, "target": -3.1, "change": 2.46}, "qed": {"source": 0.41, "target": 0.56, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.18, "target": 0... | bbbp+plogp+qed | CC(NC(=O)C(NC(=O)C1CC2=c3ccccc3=[NH+]C2C2c3ccccc3C(=O)N12)C(C)C)C(=O)[O-] | CC(C)C(NC(=O)C1CC2=c3ccccc3=[NH+]C2C2c3ccccc3C(=O)N12)C(=O)NC1CCCC1 | {
"plogp": {
"source": -5.56,
"target": -3.1,
"change": 2.46
},
"qed": {
"source": 0.41,
"target": 0.56,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.18,
"target": 0.69,
"change": 0.51
},
"mutagenicity"... | 2 | train | seen | CC(C)C(NC(=O)C1CC2=c3ccccc3=[NH+]C2C2c3ccccc3C(=O)N12)C(=O)NC1CCCC1 | bbbp+plogp+qed |
mumoinstruct:train:f889ca1e960b5f7e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)NC(C)(c3ccccc3)C2=O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QE... | <SMILES> CC1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(Cl)cc2)C1=O </SMILES> | {"source_smiles": "CN(C)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)NC(C)(c3ccccc3)C2=O)cc1", "properties": {"plogp": {"source": -0.01, "target": 1.26, "change": 1.27}, "qed": {"source": 0.67, "target": 0.83, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.74, "target": 0.96, "change": 0.2... | bbbp+plogp+qed | CN(C)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)NC(C)(c3ccccc3)C2=O)cc1 | CC1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(Cl)cc2)C1=O | {
"plogp": {
"source": -0.01,
"target": 1.26,
"change": 1.27
},
"qed": {
"source": 0.67,
"target": 0.83,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.74,
"target": 0.96,
"change": 0.22
},
"mutagenicity": {
... | 0 | train | seen | CC1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(Cl)cc2)C1=O | bbbp+plogp+qed |
mumoinstruct:train:cc74b5d7d2a4eb48 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNS(=O)(=O)c1cccc(C(=O)OCC(=O)NCc2ccccc2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> O=C(COC(=O)c1cccc(Cl)c1)NCc1ccccc1 </SMILES> | {"source_smiles": "CNS(=O)(=O)c1cccc(C(=O)OCC(=O)NCc2ccccc2)c1", "properties": {"plogp": {"source": 0.69, "target": 2.24, "change": 1.55}, "qed": {"source": 0.72, "target": 0.86, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.64, "target": 0.94, "change": 0.3}, "mutagenicit... | bbbp+plogp+qed | CNS(=O)(=O)c1cccc(C(=O)OCC(=O)NCc2ccccc2)c1 | O=C(COC(=O)c1cccc(Cl)c1)NCc1ccccc1 | {
"plogp": {
"source": 0.69,
"target": 2.24,
"change": 1.55
},
"qed": {
"source": 0.72,
"target": 0.86,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.64,
"target": 0.94,
"change": 0.3
},
"mutagenicity": {
... | 4 | train | seen | O=C(COC(=O)c1cccc(Cl)c1)NCc1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:37fdf2720c6a7f47 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+]1CCN(c2ccc(CNC(=O)NC3CCC([NH+](C)C)C3)cc2F)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> CC[NH+]1CCN(c2ccc(CNC(=O)NC3CCCC3)cc2F)CC1 </SMILES> | {"source_smiles": "CC[NH+]1CCN(c2ccc(CNC(=O)NC3CCC([NH+](C)C)C3)cc2F)CC1", "properties": {"plogp": {"source": -4.0, "target": -0.82, "change": 3.18}, "qed": {"source": 0.52, "target": 0.75, "change": 0.23}, "drd2": {"source": 0.04, "target": 0.01, "change": -0.03}, "bbbp": {"source": 0.25, "target": 0.51, "change": 0.2... | bbbp+plogp+qed | CC[NH+]1CCN(c2ccc(CNC(=O)NC3CCC([NH+](C)C)C3)cc2F)CC1 | CC[NH+]1CCN(c2ccc(CNC(=O)NC3CCCC3)cc2F)CC1 | {
"plogp": {
"source": -4,
"target": -0.82,
"change": 3.18
},
"qed": {
"source": 0.52,
"target": 0.75,
"change": 0.23
},
"drd2": {
"source": 0.04,
"target": 0.01,
"change": -0.03
},
"bbbp": {
"source": 0.25,
"target": 0.51,
"change": 0.26
},
"mutagenicit... | 0 | train | seen | CC[NH+]1CCN(c2ccc(CNC(=O)NC3CCCC3)cc2F)CC1 | bbbp+plogp+qed |
mumoinstruct:train:df4f899af455dd30 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccccc1C(NC(=O)NNc1cccc(C#N)c1)c1nccn1C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> COc1ccccc1C(NC(=O)Nc1cccc(Cl)c1)c1nccn1C </SMILES> | {"source_smiles": "COc1ccccc1C(NC(=O)NNc1cccc(C#N)c1)c1nccn1C", "properties": {"plogp": {"source": 0.52, "target": 1.84, "change": 1.32}, "qed": {"source": 0.57, "target": 0.71, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.52, "target": 0.79, "change": 0.27}, "mutagenicit... | bbbp+plogp+qed | COc1ccccc1C(NC(=O)NNc1cccc(C#N)c1)c1nccn1C | COc1ccccc1C(NC(=O)Nc1cccc(Cl)c1)c1nccn1C | {
"plogp": {
"source": 0.52,
"target": 1.84,
"change": 1.32
},
"qed": {
"source": 0.57,
"target": 0.71,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.52,
"target": 0.79,
"change": 0.27
},
"mutagenicity": {
... | 1 | train | seen | COc1ccccc1C(NC(=O)Nc1cccc(Cl)c1)c1nccn1C | bbbp+plogp+qed |
mumoinstruct:train:5ab26c6101e10249 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1c(N2CCN(O)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> COc1c(F)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 </SMILES> | {"source_smiles": "COc1c(N2CCN(O)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12", "properties": {"plogp": {"source": -0.36, "target": 0.86, "change": 1.22}, "qed": {"source": 0.82, "target": 0.94, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.49, "target": 0.74, "change": 0.2... | bbbp+plogp+qed | COc1c(N2CCN(O)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 | COc1c(F)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 | {
"plogp": {
"source": -0.36,
"target": 0.86,
"change": 1.22
},
"qed": {
"source": 0.82,
"target": 0.94,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.49,
"target": 0.74,
"change": 0.25
},
"mutagenicity... | 5 | train | seen | COc1c(F)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 | bbbp+plogp+qed |
mumoinstruct:train:21e12eb64309ec57 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH2+]CCNc1ccc([N+](=O)[O-])c(N)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should... | <SMILES> CCNc1ccc([N+](=O)[O-])c(N)n1 </SMILES> | {"source_smiles": "C[NH2+]CCNc1ccc([N+](=O)[O-])c(N)n1", "properties": {"plogp": {"source": -2.73, "target": 0.01, "change": 2.74}, "qed": {"source": 0.34, "target": 0.54, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.49, "target": 0.87, "change": 0.38}, "mutagenicity": {"s... | bbbp+plogp+qed | C[NH2+]CCNc1ccc([N+](=O)[O-])c(N)n1 | CCNc1ccc([N+](=O)[O-])c(N)n1 | {
"plogp": {
"source": -2.73,
"target": 0.01,
"change": 2.74
},
"qed": {
"source": 0.34,
"target": 0.54,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.49,
"target": 0.87,
"change": 0.38
},
"mutagenicity": {
... | 1 | train | seen | CCNc1ccc([N+](=O)[O-])c(N)n1 | bbbp+plogp+qed |
mumoinstruct:train:8244d8bccb3bdd86 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+]1CCN(CCCNC(=O)c2ccc(=O)n(C)n2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> CC[NH+]1CCN(CCCNC(=O)c2ccc3ccccc3n2)CC1 </SMILES> | {"source_smiles": "CC[NH+]1CCN(CCCNC(=O)c2ccc(=O)n(C)n2)CC1", "properties": {"plogp": {"source": -3.35, "target": -1.23, "change": 2.12}, "qed": {"source": 0.6, "target": 0.76, "change": 0.16}, "drd2": {"source": 0.02, "target": 0.02, "change": 0.0}, "bbbp": {"source": 0.37, "target": 0.8, "change": 0.43}, "mutagenicit... | bbbp+plogp+qed | CC[NH+]1CCN(CCCNC(=O)c2ccc(=O)n(C)n2)CC1 | CC[NH+]1CCN(CCCNC(=O)c2ccc3ccccc3n2)CC1 | {
"plogp": {
"source": -3.35,
"target": -1.23,
"change": 2.12
},
"qed": {
"source": 0.6,
"target": 0.76,
"change": 0.16
},
"drd2": {
"source": 0.02,
"target": 0.02,
"change": 0
},
"bbbp": {
"source": 0.37,
"target": 0.8,
"change": 0.43
},
"mutagenicity":... | 4 | train | seen | CC[NH+]1CCN(CCCNC(=O)c2ccc3ccccc3n2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:4064a86a1f9a4938 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(O)CC[NH2+]C(CO)c1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only ... | <SMILES> CC(C)(O)CC[NH2+]C(Cc1ccccc1)c1ccccc1 </SMILES> | {"source_smiles": "CC(C)(O)CC[NH2+]C(CO)c1ccccc1", "properties": {"plogp": {"source": -2.18, "target": 0.05, "change": 2.23}, "qed": {"source": 0.66, "target": 0.81, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.41, "target": 0.71, "change": 0.3}, "mutagenicity": {"source"... | bbbp+plogp+qed | CC(C)(O)CC[NH2+]C(CO)c1ccccc1 | CC(C)(O)CC[NH2+]C(Cc1ccccc1)c1ccccc1 | {
"plogp": {
"source": -2.18,
"target": 0.05,
"change": 2.23
},
"qed": {
"source": 0.66,
"target": 0.81,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.41,
"target": 0.71,
"change": 0.3
},
"mutagenicity": {
... | 4 | train | seen | CC(C)(O)CC[NH2+]C(Cc1ccccc1)c1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:16ea12946b66aed6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccccc1-c1cc(C(=O)NC2CCC([NH+](C)C)C2)n[nH]1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> COc1ccccc1-c1cc(C(=O)NC2CCCC2)n[nH]1 </SMILES> | {"source_smiles": "COc1ccccc1-c1cc(C(=O)NC2CCC([NH+](C)C)C2)n[nH]1", "properties": {"plogp": {"source": -1.92, "target": 1.54, "change": 3.46}, "qed": {"source": 0.76, "target": 0.91, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.7, "target": 0.97, "change": 0.27}, "mutage... | bbbp+plogp+qed | COc1ccccc1-c1cc(C(=O)NC2CCC([NH+](C)C)C2)n[nH]1 | COc1ccccc1-c1cc(C(=O)NC2CCCC2)n[nH]1 | {
"plogp": {
"source": -1.92,
"target": 1.54,
"change": 3.46
},
"qed": {
"source": 0.76,
"target": 0.91,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.7,
"target": 0.97,
"change": 0.27
},
"mutagenicity": {
... | 2 | train | seen | COc1ccccc1-c1cc(C(=O)NC2CCCC2)n[nH]1 | bbbp+plogp+qed |
mumoinstruct:train:a04d6c350ae4d819 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCc1ccco1)C(=O)NCC(c1ccco1)N1CCOCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> Cc1ccc(C(=O)NCC(c2ccco2)N2CCOCC2)cc1 </SMILES> | {"source_smiles": "O=C(NCc1ccco1)C(=O)NCC(c1ccco1)N1CCOCC1", "properties": {"plogp": {"source": -0.82, "target": 0.83, "change": 1.65}, "qed": {"source": 0.75, "target": 0.92, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.66, "target": 0.94, "change": 0.28}, "mutagenicity"... | bbbp+plogp+qed | O=C(NCc1ccco1)C(=O)NCC(c1ccco1)N1CCOCC1 | Cc1ccc(C(=O)NCC(c2ccco2)N2CCOCC2)cc1 | {
"plogp": {
"source": -0.82,
"target": 0.83,
"change": 1.65
},
"qed": {
"source": 0.75,
"target": 0.92,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.66,
"target": 0.94,
"change": 0.28
},
"mutagenicity": {
... | 0 | train | seen | Cc1ccc(C(=O)NCC(c2ccco2)N2CCOCC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:81708d3376ef55f8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC(C)n1nccc1NC(=O)C(C)N1CCOC(C[NH+](C)C)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> CCC(C)n1nccc1NC(=O)C(C)N1CCOC(C(C)(C)C)C1 </SMILES> | {"source_smiles": "CCC(C)n1nccc1NC(=O)C(C)N1CCOC(C[NH+](C)C)C1", "properties": {"plogp": {"source": -3.04, "target": -0.28, "change": 2.76}, "qed": {"source": 0.74, "target": 0.9, "change": 0.16}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.45, "target": 0.95, "change": 0.5}, "mutageni... | bbbp+plogp+qed | CCC(C)n1nccc1NC(=O)C(C)N1CCOC(C[NH+](C)C)C1 | CCC(C)n1nccc1NC(=O)C(C)N1CCOC(C(C)(C)C)C1 | {
"plogp": {
"source": -3.04,
"target": -0.28,
"change": 2.76
},
"qed": {
"source": 0.74,
"target": 0.9,
"change": 0.16
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.45,
"target": 0.95,
"change": 0.5
},
"mutagenicity":... | 1 | train | seen | CCC(C)n1nccc1NC(=O)C(C)N1CCOC(C(C)(C)C)C1 | bbbp+plogp+qed |
mumoinstruct:train:99680852077dc14c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC1(c2ccccc2)NC(=O)N(CC(=O)NCC[NH+]2CCCCC2)C1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> CCC1(c2ccccc2)NC(=O)N(CC(=O)NCc2ccccc2C)C1=O </SMILES> | {"source_smiles": "CCC1(c2ccccc2)NC(=O)N(CC(=O)NCC[NH+]2CCCCC2)C1=O", "properties": {"plogp": {"source": -2.45, "target": 0.77, "change": 3.22}, "qed": {"source": 0.59, "target": 0.77, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.49, "target": 0.94, "change": 0.45}, "muta... | bbbp+plogp+qed | CCC1(c2ccccc2)NC(=O)N(CC(=O)NCC[NH+]2CCCCC2)C1=O | CCC1(c2ccccc2)NC(=O)N(CC(=O)NCc2ccccc2C)C1=O | {
"plogp": {
"source": -2.45,
"target": 0.77,
"change": 3.22
},
"qed": {
"source": 0.59,
"target": 0.77,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.49,
"target": 0.94,
"change": 0.45
},
"mutagenicity": {
... | 1 | train | seen | CCC1(c2ccccc2)NC(=O)N(CC(=O)NCc2ccccc2C)C1=O | bbbp+plogp+qed |
mumoinstruct:train:9633626b845184f0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(O)CNC(=O)C(=O)Nc1c2c(nn1-c1ccc(Cl)cc1)CSC2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CC(C)CNC(=O)C(=O)Nc1c2c(nn1-c1cccc(Cl)c1)CSC2 </SMILES> | {"source_smiles": "CC(O)CNC(=O)C(=O)Nc1c2c(nn1-c1ccc(Cl)cc1)CSC2", "properties": {"plogp": {"source": -0.35, "target": 1.09, "change": 1.44}, "qed": {"source": 0.7, "target": 0.8, "change": 0.1}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.63, "target": 0.92, "change": 0.29}, "mutagenici... | bbbp+plogp+qed | CC(O)CNC(=O)C(=O)Nc1c2c(nn1-c1ccc(Cl)cc1)CSC2 | CC(C)CNC(=O)C(=O)Nc1c2c(nn1-c1cccc(Cl)c1)CSC2 | {
"plogp": {
"source": -0.35,
"target": 1.09,
"change": 1.44
},
"qed": {
"source": 0.7,
"target": 0.8,
"change": 0.1
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.63,
"target": 0.92,
"change": 0.29
},
"mutagenicity": {
"... | 1 | train | seen | CC(C)CNC(=O)C(=O)Nc1c2c(nn1-c1cccc(Cl)c1)CSC2 | bbbp+plogp+qed |
mumoinstruct:train:83acad470c9b1cf7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC([NH2+]CC1(C)CCCO1)C(=O)[O-] </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only... | <SMILES> CCC(CC)NC(=O)C(C)[NH2+]CC1(C)CCCO1 </SMILES> | {"source_smiles": "CC([NH2+]CC1(C)CCCO1)C(=O)[O-]", "properties": {"plogp": {"source": -5.42, "target": -2.61, "change": 2.81}, "qed": {"source": 0.57, "target": 0.71, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.53, "target": 0.87, "change": 0.34}, "mutagenicity": {"sour... | bbbp+plogp+qed | CC([NH2+]CC1(C)CCCO1)C(=O)[O-] | CCC(CC)NC(=O)C(C)[NH2+]CC1(C)CCCO1 | {
"plogp": {
"source": -5.42,
"target": -2.61,
"change": 2.81
},
"qed": {
"source": 0.57,
"target": 0.71,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.53,
"target": 0.87,
"change": 0.34
},
"mutagenicity": {
... | 2 | train | seen | CCC(CC)NC(=O)C(C)[NH2+]CC1(C)CCCO1 | bbbp+plogp+qed |
mumoinstruct:train:ab0672b129139857 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(Oc1ccccc1F)C(=O)NNC(=O)NCC(C)(C)[NH+](C)C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> CC(Oc1ccccc1F)C(=O)NNC(=O)NCC(C)(C)c1ccncc1 </SMILES> | {"source_smiles": "CC(Oc1ccccc1F)C(=O)NNC(=O)NCC(C)(C)[NH+](C)C", "properties": {"plogp": {"source": -2.22, "target": 0.31, "change": 2.53}, "qed": {"source": 0.54, "target": 0.68, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.45, "target": 0.85, "change": 0.4}, "mutagenic... | bbbp+plogp+qed | CC(Oc1ccccc1F)C(=O)NNC(=O)NCC(C)(C)[NH+](C)C | CC(Oc1ccccc1F)C(=O)NNC(=O)NCC(C)(C)c1ccncc1 | {
"plogp": {
"source": -2.22,
"target": 0.31,
"change": 2.53
},
"qed": {
"source": 0.54,
"target": 0.68,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.45,
"target": 0.85,
"change": 0.4
},
"mutagenicity": {
... | 4 | train | seen | CC(Oc1ccccc1F)C(=O)NNC(=O)NCC(C)(C)c1ccncc1 | bbbp+plogp+qed |
mumoinstruct:train:5ee8ccfd4c4f3fa5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(CO)NCC(=O)N1C(C#N)CCC1C#N </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should onl... | <SMILES> CC(C)(NCC(=O)N1C(C#N)CCC1C#N)c1ccccc1 </SMILES> | {"source_smiles": "CC(C)(CO)NCC(=O)N1C(C#N)CCC1C#N", "properties": {"plogp": {"source": -2.76, "target": -0.81, "change": 1.95}, "qed": {"source": 0.72, "target": 0.92, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.27, "target": 0.86, "change": 0.59}, "mutagenicity": {"sour... | bbbp+plogp+qed | CC(C)(CO)NCC(=O)N1C(C#N)CCC1C#N | CC(C)(NCC(=O)N1C(C#N)CCC1C#N)c1ccccc1 | {
"plogp": {
"source": -2.76,
"target": -0.81,
"change": 1.95
},
"qed": {
"source": 0.72,
"target": 0.92,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.27,
"target": 0.86,
"change": 0.59
},
"mutagenicity": {
... | 4 | train | seen | CC(C)(NCC(=O)N1C(C#N)CCC1C#N)c1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:c757608d1715cabe | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc(NC(=O)NC2CC(=O)N(c3cccc(F)c3)C2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> O=C(Nc1cc(Cl)ccc1Cl)NC1CC(=O)N(c2cccc(F)c2)C1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc(NC(=O)NC2CC(=O)N(c3cccc(F)c3)C2)cc1", "properties": {"plogp": {"source": 0.02, "target": 1.92, "change": 1.9}, "qed": {"source": 0.73, "target": 0.84, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.72, "target": 0.97, "change": 0.25}, "mut... | bbbp+plogp+qed | NS(=O)(=O)c1ccc(NC(=O)NC2CC(=O)N(c3cccc(F)c3)C2)cc1 | O=C(Nc1cc(Cl)ccc1Cl)NC1CC(=O)N(c2cccc(F)c2)C1 | {
"plogp": {
"source": 0.02,
"target": 1.92,
"change": 1.9
},
"qed": {
"source": 0.73,
"target": 0.84,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.72,
"target": 0.97,
"change": 0.25
},
"mutagenicity": {
... | 1 | train | seen | O=C(Nc1cc(Cl)ccc1Cl)NC1CC(=O)N(c2cccc(F)c2)C1 | bbbp+plogp+qed |
mumoinstruct:train:571278a2a2db24c9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCC1CC[NH+](C2CC2)C1)NC(CO)c1ccc(Cl)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> CCC(NC(=O)NCC1CC[NH+](C2CC2)C1)c1cccc(Cl)c1 </SMILES> | {"source_smiles": "O=C(NCC1CC[NH+](C2CC2)C1)NC(CO)c1ccc(Cl)cc1", "properties": {"plogp": {"source": -2.56, "target": -1.56, "change": 1.0}, "qed": {"source": 0.62, "target": 0.73, "change": 0.11}, "drd2": {"source": 0.02, "target": 0.02, "change": 0.0}, "bbbp": {"source": 0.4, "target": 0.74, "change": 0.34}, "mutageni... | bbbp+plogp+qed | O=C(NCC1CC[NH+](C2CC2)C1)NC(CO)c1ccc(Cl)cc1 | CCC(NC(=O)NCC1CC[NH+](C2CC2)C1)c1cccc(Cl)c1 | {
"plogp": {
"source": -2.56,
"target": -1.56,
"change": 1
},
"qed": {
"source": 0.62,
"target": 0.73,
"change": 0.11
},
"drd2": {
"source": 0.02,
"target": 0.02,
"change": 0
},
"bbbp": {
"source": 0.4,
"target": 0.74,
"change": 0.34
},
"mutagenicity": {... | 4 | train | seen | CCC(NC(=O)NCC1CC[NH+](C2CC2)C1)c1cccc(Cl)c1 | bbbp+plogp+qed |
mumoinstruct:train:b987a6c891f701fb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(c1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)S(C)(=O)=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> O=C(Nc1ccccc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 </SMILES> | {"source_smiles": "CN(c1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)S(C)(=O)=O", "properties": {"plogp": {"source": 0.45, "target": 1.47, "change": 1.02}, "qed": {"source": 0.71, "target": 0.92, "change": 0.21}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.71, "target": 0.91, "change": 0.2}, ... | bbbp+plogp+qed | CN(c1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)S(C)(=O)=O | O=C(Nc1ccccc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 | {
"plogp": {
"source": 0.45,
"target": 1.47,
"change": 1.02
},
"qed": {
"source": 0.71,
"target": 0.92,
"change": 0.21
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.71,
"target": 0.91,
"change": 0.2
},
"mutagenicity": {
... | 4 | train | seen | O=C(Nc1ccccc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:3dac2ade543b0a29 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Nc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 </SMILES> | {"source_smiles": "Nc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1", "properties": {"plogp": {"source": 0.43, "target": 1.72, "change": 1.29}, "qed": {"source": 0.71, "target": 0.84, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.32, "target": 0.69, "change": 0.37}, "mutagenicity... | bbbp+plogp+qed | Nc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1 | Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 | {
"plogp": {
"source": 0.43,
"target": 1.72,
"change": 1.29
},
"qed": {
"source": 0.71,
"target": 0.84,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.32,
"target": 0.69,
"change": 0.37
},
"mutagenicity": {
... | 5 | train | seen | Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:344ec608892e73df | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCc1ccc2c(c1)OCO2)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> O=C(NCc1ccc(Cl)c(Cl)c1)c1ccc2c(c1)OCO2 </SMILES> | {"source_smiles": "O=C(NCc1ccc2c(c1)OCO2)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1", "properties": {"plogp": {"source": 0.92, "target": 2.49, "change": 1.57}, "qed": {"source": 0.77, "target": 0.94, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.63, "target": 0.95, "change": 0.32}, "... | bbbp+plogp+qed | O=C(NCc1ccc2c(c1)OCO2)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 | O=C(NCc1ccc(Cl)c(Cl)c1)c1ccc2c(c1)OCO2 | {
"plogp": {
"source": 0.92,
"target": 2.49,
"change": 1.57
},
"qed": {
"source": 0.77,
"target": 0.94,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.63,
"target": 0.95,
"change": 0.32
},
"mutagenicity": {
... | 5 | train | seen | O=C(NCc1ccc(Cl)c(Cl)c1)c1ccc2c(c1)OCO2 | bbbp+plogp+qed |
mumoinstruct:train:c8f19d1d0b7e6d79 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(Cc2cnc(N)nc2N)cc(OC)c1N </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only... | <SMILES> COc1ccc(Cc2cnc(N)nc2N)cc1C(F)(F)F </SMILES> | {"source_smiles": "COc1cc(Cc2cnc(N)nc2N)cc(OC)c1N", "properties": {"plogp": {"source": -0.24, "target": 0.89, "change": 1.13}, "qed": {"source": 0.71, "target": 0.91, "change": 0.2}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.74, "target": 0.96, "change": 0.22}, "mutagenicity": {"sou... | bbbp+plogp+qed | COc1cc(Cc2cnc(N)nc2N)cc(OC)c1N | COc1ccc(Cc2cnc(N)nc2N)cc1C(F)(F)F | {
"plogp": {
"source": -0.24,
"target": 0.89,
"change": 1.13
},
"qed": {
"source": 0.71,
"target": 0.91,
"change": 0.2
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.74,
"target": 0.96,
"change": 0.22
},
"mutagenicity"... | 5 | train | seen | COc1ccc(Cc2cnc(N)nc2N)cc1C(F)(F)F | bbbp+plogp+qed |
mumoinstruct:train:d97f270ffe0713da | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+]=C(NCc1ccnc(OC)c1)NCc1ccc(C)cc1C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> COc1cc(CNC(=O)NCc2ccc(C)cc2C)ccn1 </SMILES> | {"source_smiles": "C[NH+]=C(NCc1ccnc(OC)c1)NCc1ccc(C)cc1C", "properties": {"plogp": {"source": -0.96, "target": 1.57, "change": 2.53}, "qed": {"source": 0.56, "target": 0.89, "change": 0.33}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.44, "target": 0.95, "change": 0.51}, "mutagenicit... | bbbp+plogp+qed | C[NH+]=C(NCc1ccnc(OC)c1)NCc1ccc(C)cc1C | COc1cc(CNC(=O)NCc2ccc(C)cc2C)ccn1 | {
"plogp": {
"source": -0.96,
"target": 1.57,
"change": 2.53
},
"qed": {
"source": 0.56,
"target": 0.89,
"change": 0.33
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.44,
"target": 0.95,
"change": 0.51
},
"mutagenicity... | 2 | train | seen | COc1cc(CNC(=O)NCc2ccc(C)cc2C)ccn1 | bbbp+plogp+qed |
mumoinstruct:train:8fe5f06611241b6c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(NC(=O)NCC1CN2CCCCC2CO1)C(C)(C)C[NH+](C)C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> CC(C)NC(=O)NCC1CN2CCCCC2CO1 </SMILES> | {"source_smiles": "CC(NC(=O)NCC1CN2CCCCC2CO1)C(C)(C)C[NH+](C)C", "properties": {"plogp": {"source": -3.18, "target": -0.99, "change": 2.19}, "qed": {"source": 0.64, "target": 0.79, "change": 0.15}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.73, "target": 0.98, "change": 0.25}, "mutage... | bbbp+plogp+qed | CC(NC(=O)NCC1CN2CCCCC2CO1)C(C)(C)C[NH+](C)C | CC(C)NC(=O)NCC1CN2CCCCC2CO1 | {
"plogp": {
"source": -3.18,
"target": -0.99,
"change": 2.19
},
"qed": {
"source": 0.64,
"target": 0.79,
"change": 0.15
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.73,
"target": 0.98,
"change": 0.25
},
"mutagenicity... | 0 | train | seen | CC(C)NC(=O)NCC1CN2CCCCC2CO1 | bbbp+plogp+qed |
mumoinstruct:train:bf0900966f28a13b | 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(Cc4oc(CO)cc(=O)c4O)CC3)cc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <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(Cc4oc(CO)cc(=O)c4O)CC3)cc21", "properties": {"plogp": {"source": -0.39, "target": 1.67, "change": 2.06}, "qed": {"source": 0.48, "target": 0.7, "change": 0.22}, "drd2": {"source": 0.04, "target": 0.68, "change": 0.64}, "bbbp": {"source": 0.11, "target": 0.56, "change... | bbbp+plogp+qed | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4oc(CO)cc(=O)c4O)CC3)cc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | {
"plogp": {
"source": -0.39,
"target": 1.67,
"change": 2.06
},
"qed": {
"source": 0.48,
"target": 0.7,
"change": 0.22
},
"drd2": {
"source": 0.04,
"target": 0.68,
"change": 0.64
},
"bbbp": {
"source": 0.11,
"target": 0.56,
"change": 0.45
},
"mutagenicit... | 0 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | bbbp+plogp+qed |
mumoinstruct:train:5fdb0e8f4acb792f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CN(S(=O)(=O)c2cccc(C(=O)N3CCCC3C(=O)[O-])c2)CC(C)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> CC1CN(S(=O)(=O)c2cccc(C(=O)N3CCCCC3C)c2)CC(C)O1 </SMILES> | {"source_smiles": "CC1CN(S(=O)(=O)c2cccc(C(=O)N3CCCC3C(=O)[O-])c2)CC(C)O1", "properties": {"plogp": {"source": -2.19, "target": 0.13, "change": 2.32}, "qed": {"source": 0.7, "target": 0.81, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.28, "target": 0.88, "change": 0.6}, "... | bbbp+plogp+qed | CC1CN(S(=O)(=O)c2cccc(C(=O)N3CCCC3C(=O)[O-])c2)CC(C)O1 | CC1CN(S(=O)(=O)c2cccc(C(=O)N3CCCCC3C)c2)CC(C)O1 | {
"plogp": {
"source": -2.19,
"target": 0.13,
"change": 2.32
},
"qed": {
"source": 0.7,
"target": 0.81,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.28,
"target": 0.88,
"change": 0.6
},
"mutagenicity": {
... | 4 | train | seen | CC1CN(S(=O)(=O)c2cccc(C(=O)N3CCCCC3C)c2)CC(C)O1 | bbbp+plogp+qed |
mumoinstruct:train:7ad42bb8263a8966 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(C(=O)CNCCO)CC3)cc12 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(C(C)=O)CC3)cc12 </SMILES> | {"source_smiles": "COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(C(=O)CNCCO)CC3)cc12", "properties": {"plogp": {"source": 0.76, "target": 1.99, "change": 1.23}, "qed": {"source": 0.51, "target": 0.76, "change": 0.25}, "drd2": {"source": 0.3, "target": 0.05, "change": -0.25}, "bbbp": {"source": 0.6, "target": 0.96, "change": 0.36}, ... | bbbp+plogp+qed | COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(C(=O)CNCCO)CC3)cc12 | COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(C(C)=O)CC3)cc12 | {
"plogp": {
"source": 0.76,
"target": 1.99,
"change": 1.23
},
"qed": {
"source": 0.51,
"target": 0.76,
"change": 0.25
},
"drd2": {
"source": 0.3,
"target": 0.05,
"change": -0.25
},
"bbbp": {
"source": 0.6,
"target": 0.96,
"change": 0.36
},
"mutagenicity... | 1 | train | seen | COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(C(C)=O)CC3)cc12 | bbbp+plogp+qed |
mumoinstruct:train:c3b85a10842ccd0e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)CCCn1cc[nH+]c1C1CCN(C(=O)c2cc3ccccc3[nH]2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> CCn1cc[nH+]c1C1CCCN(C(=O)c2cc3ccccc3[nH]2)C1 </SMILES> | {"source_smiles": "C[NH+](C)CCCn1cc[nH+]c1C1CCN(C(=O)c2cc3ccccc3[nH]2)CC1", "properties": {"plogp": {"source": -1.63, "target": -0.28, "change": 1.35}, "qed": {"source": 0.67, "target": 0.79, "change": 0.12}, "drd2": {"source": 0.03, "target": 0.01, "change": -0.02}, "bbbp": {"source": 0.38, "target": 0.91, "change": 0... | bbbp+plogp+qed | C[NH+](C)CCCn1cc[nH+]c1C1CCN(C(=O)c2cc3ccccc3[nH]2)CC1 | CCn1cc[nH+]c1C1CCCN(C(=O)c2cc3ccccc3[nH]2)C1 | {
"plogp": {
"source": -1.63,
"target": -0.28,
"change": 1.35
},
"qed": {
"source": 0.67,
"target": 0.79,
"change": 0.12
},
"drd2": {
"source": 0.03,
"target": 0.01,
"change": -0.02
},
"bbbp": {
"source": 0.38,
"target": 0.91,
"change": 0.53
},
"mutageni... | 5 | train | seen | CCn1cc[nH+]c1C1CCCN(C(=O)c2cc3ccccc3[nH]2)C1 | bbbp+plogp+qed |
mumoinstruct:train:05c330cf6f7d1371 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](CCC1CCN(c2cc[nH+]cc2)CC1)Cc1noc(-c2ccoc2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> C[NH+](CCC1CCCCC1)Cc1noc(-c2ccoc2)n1 </SMILES> | {"source_smiles": "C[NH+](CCC1CCN(c2cc[nH+]cc2)CC1)Cc1noc(-c2ccoc2)n1", "properties": {"plogp": {"source": -2.46, "target": -1.06, "change": 1.4}, "qed": {"source": 0.68, "target": 0.89, "change": 0.21}, "drd2": {"source": 0.11, "target": 0.02, "change": -0.09}, "bbbp": {"source": 0.53, "target": 0.86, "change": 0.33},... | bbbp+plogp+qed | C[NH+](CCC1CCN(c2cc[nH+]cc2)CC1)Cc1noc(-c2ccoc2)n1 | C[NH+](CCC1CCCCC1)Cc1noc(-c2ccoc2)n1 | {
"plogp": {
"source": -2.46,
"target": -1.06,
"change": 1.4
},
"qed": {
"source": 0.68,
"target": 0.89,
"change": 0.21
},
"drd2": {
"source": 0.11,
"target": 0.02,
"change": -0.09
},
"bbbp": {
"source": 0.53,
"target": 0.86,
"change": 0.33
},
"mutagenic... | 2 | train | seen | C[NH+](CCC1CCCCC1)Cc1noc(-c2ccoc2)n1 | bbbp+plogp+qed |
mumoinstruct:train:1255573031964182 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(NC(=O)C1CCCO1)c1nc2ccccc2n1CC(=O)NCC1CCCO1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CCCn1c(C(C)NC(=O)C2CCCO2)nc2ccccc21 </SMILES> | {"source_smiles": "CC(NC(=O)C1CCCO1)c1nc2ccccc2n1CC(=O)NCC1CCCO1", "properties": {"plogp": {"source": -0.69, "target": 0.6, "change": 1.29}, "qed": {"source": 0.74, "target": 0.92, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.73, "target": 0.97, "change": 0.24}, "mutageni... | bbbp+plogp+qed | CC(NC(=O)C1CCCO1)c1nc2ccccc2n1CC(=O)NCC1CCCO1 | CCCn1c(C(C)NC(=O)C2CCCO2)nc2ccccc21 | {
"plogp": {
"source": -0.69,
"target": 0.6,
"change": 1.29
},
"qed": {
"source": 0.74,
"target": 0.92,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.73,
"target": 0.97,
"change": 0.24
},
"mutagenicity": {
... | 2 | train | seen | CCCn1c(C(C)NC(=O)C2CCCO2)nc2ccccc21 | bbbp+plogp+qed |
mumoinstruct:train:1a85fa04a7f64d3f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)[NH+]1CCC(C(=O)Nc2ccccc2C(=O)NCC2CCCO2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CC(=O)Nc1ccccc1C(=O)NCC1CCCO1 </SMILES> | {"source_smiles": "CC(C)[NH+]1CCC(C(=O)Nc2ccccc2C(=O)NCC2CCCO2)CC1", "properties": {"plogp": {"source": -1.26, "target": 0.51, "change": 1.77}, "qed": {"source": 0.7, "target": 0.86, "change": 0.16}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.65, "target": 0.99, "change": 0.34}, "mut... | bbbp+plogp+qed | CC(C)[NH+]1CCC(C(=O)Nc2ccccc2C(=O)NCC2CCCO2)CC1 | CC(=O)Nc1ccccc1C(=O)NCC1CCCO1 | {
"plogp": {
"source": -1.26,
"target": 0.51,
"change": 1.77
},
"qed": {
"source": 0.7,
"target": 0.86,
"change": 0.16
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.65,
"target": 0.99,
"change": 0.34
},
"mutagenicity"... | 5 | train | seen | CC(=O)Nc1ccccc1C(=O)NCC1CCCO1 | bbbp+plogp+qed |
mumoinstruct:train:c4ce266cb5bb5110 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNCC(O)CN1CCN(c2nc3ccccc3c3c2-c2ccc(OC)cc2C3=O)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> COc1ccc2c(c1)C(=O)c1c-2c(N2CCNCC2)nc2ccccc12 </SMILES> | {"source_smiles": "CNCC(O)CN1CCN(c2nc3ccccc3c3c2-c2ccc(OC)cc2C3=O)CC1", "properties": {"plogp": {"source": 0.05, "target": 1.28, "change": 1.23}, "qed": {"source": 0.48, "target": 0.61, "change": 0.13}, "drd2": {"source": 0.38, "target": 0.02, "change": -0.36}, "bbbp": {"source": 0.73, "target": 0.93, "change": 0.2}, "... | bbbp+plogp+qed | CNCC(O)CN1CCN(c2nc3ccccc3c3c2-c2ccc(OC)cc2C3=O)CC1 | COc1ccc2c(c1)C(=O)c1c-2c(N2CCNCC2)nc2ccccc12 | {
"plogp": {
"source": 0.05,
"target": 1.28,
"change": 1.23
},
"qed": {
"source": 0.48,
"target": 0.61,
"change": 0.13
},
"drd2": {
"source": 0.38,
"target": 0.02,
"change": -0.36
},
"bbbp": {
"source": 0.73,
"target": 0.93,
"change": 0.2
},
"mutagenicit... | 0 | train | seen | COc1ccc2c(c1)C(=O)c1c-2c(N2CCNCC2)nc2ccccc12 | bbbp+plogp+qed |
mumoinstruct:train:b866415aa5b80fa3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OCC[NH+](CCO)C1CCOC2(CCOC2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only ... | <SMILES> OCC[NH+](C1CCCCC1)C1CCOC2(CCOC2)C1 </SMILES> | {"source_smiles": "OCC[NH+](CCO)C1CCOC2(CCOC2)C1", "properties": {"plogp": {"source": -5.92, "target": -4.09, "change": 1.83}, "qed": {"source": 0.54, "target": 0.79, "change": 0.25}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.09, "target": 0.38, "change": 0.29}, "mutagenicity": {"so... | bbbp+plogp+qed | OCC[NH+](CCO)C1CCOC2(CCOC2)C1 | OCC[NH+](C1CCCCC1)C1CCOC2(CCOC2)C1 | {
"plogp": {
"source": -5.92,
"target": -4.09,
"change": 1.83
},
"qed": {
"source": 0.54,
"target": 0.79,
"change": 0.25
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.09,
"target": 0.38,
"change": 0.29
},
"mutagenicit... | 0 | train | seen | OCC[NH+](C1CCCCC1)C1CCOC2(CCOC2)C1 | bbbp+plogp+qed |
mumoinstruct:train:ad5e7005fd2e282d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(NC(=O)C(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> Cc1ccc(NC(=O)C(=O)NCc2ccc(Cl)cc2)cc1 </SMILES> | {"source_smiles": "Cc1ccc(NC(=O)C(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1", "properties": {"plogp": {"source": 0.59, "target": 2.24, "change": 1.65}, "qed": {"source": 0.71, "target": 0.86, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.67, "target": 0.91, "change": 0.24}, "mutagenic... | bbbp+plogp+qed | Cc1ccc(NC(=O)C(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1 | Cc1ccc(NC(=O)C(=O)NCc2ccc(Cl)cc2)cc1 | {
"plogp": {
"source": 0.59,
"target": 2.24,
"change": 1.65
},
"qed": {
"source": 0.71,
"target": 0.86,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.67,
"target": 0.91,
"change": 0.24
},
"mutagenicity": {
... | 0 | train | seen | Cc1ccc(NC(=O)C(=O)NCc2ccc(Cl)cc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:7d9f3d321241653b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCC1CN(c2ccc(N3CCC(O)C3)c(F)c2)C(=O)O1)c1ccc(Cl)s1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> O=C(NCC1CN(c2ccccc2)C(=O)O1)c1ccc(Cl)s1 </SMILES> | {"source_smiles": "O=C(NCC1CN(c2ccc(N3CCC(O)C3)c(F)c2)C(=O)O1)c1ccc(Cl)s1", "properties": {"plogp": {"source": 0.19, "target": 1.21, "change": 1.02}, "qed": {"source": 0.75, "target": 0.93, "change": 0.18}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.36, "target": 0.96, "change": 0.6}... | bbbp+plogp+qed | O=C(NCC1CN(c2ccc(N3CCC(O)C3)c(F)c2)C(=O)O1)c1ccc(Cl)s1 | O=C(NCC1CN(c2ccccc2)C(=O)O1)c1ccc(Cl)s1 | {
"plogp": {
"source": 0.19,
"target": 1.21,
"change": 1.02
},
"qed": {
"source": 0.75,
"target": 0.93,
"change": 0.18
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.36,
"target": 0.96,
"change": 0.6
},
"mutagenicity":... | 4 | train | seen | O=C(NCC1CN(c2ccccc2)C(=O)O1)c1ccc(Cl)s1 | bbbp+plogp+qed |
mumoinstruct:train:eb6116aa1a0c7161 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCN1CCN(c2ccc(N3CC(CNC(C)=O)OC3=O)cc2F)S1(=O)=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CC(=O)NCC1CN(c2ccc(-n3cccn3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CCN1CCN(c2ccc(N3CC(CNC(C)=O)OC3=O)cc2F)S1(=O)=O", "properties": {"plogp": {"source": -1.51, "target": -0.3, "change": 1.21}, "qed": {"source": 0.78, "target": 0.93, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.65, "target": 0.92, "change": 0.27}, "mutag... | bbbp+plogp+qed | CCN1CCN(c2ccc(N3CC(CNC(C)=O)OC3=O)cc2F)S1(=O)=O | CC(=O)NCC1CN(c2ccc(-n3cccn3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.51,
"target": -0.3,
"change": 1.21
},
"qed": {
"source": 0.78,
"target": 0.93,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.65,
"target": 0.92,
"change": 0.27
},
"mutagenicity": {
... | 1 | train | seen | CC(=O)NCC1CN(c2ccc(-n3cccn3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:c9c0be3ac8b50e2f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Nc1ccc(C2[NH+]=c3ccccc3=[NH+]2)cc1)c1cccc(-n2cnnc2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QE... | <SMILES> O=C(Nc1ccc(I)cc1)c1cccc(-n2cnnc2)n1 </SMILES> | {"source_smiles": "O=C(Nc1ccc(C2[NH+]=c3ccccc3=[NH+]2)cc1)c1cccc(-n2cnnc2)n1", "properties": {"plogp": {"source": -3.6, "target": 1.01, "change": 4.61}, "qed": {"source": 0.38, "target": 0.7, "change": 0.32}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.41, "target": 0.84, "change": 0.43}... | bbbp+plogp+qed | O=C(Nc1ccc(C2[NH+]=c3ccccc3=[NH+]2)cc1)c1cccc(-n2cnnc2)n1 | O=C(Nc1ccc(I)cc1)c1cccc(-n2cnnc2)n1 | {
"plogp": {
"source": -3.6,
"target": 1.01,
"change": 4.61
},
"qed": {
"source": 0.38,
"target": 0.7,
"change": 0.32
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.41,
"target": 0.84,
"change": 0.43
},
"mutagenicity": {
... | 4 | train | seen | O=C(Nc1ccc(I)cc1)c1cccc(-n2cnnc2)n1 | bbbp+plogp+qed |
mumoinstruct:train:acf8c55cf743fb82 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(N4CCC(C)(O)C4)n3)C2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> CC(=O)NC(C)c1ccc(OC2CCN(c3ccc(F)c(C)n3)C2)cc1 </SMILES> | {"source_smiles": "CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(N4CCC(C)(O)C4)n3)C2)cc1", "properties": {"plogp": {"source": -0.61, "target": 0.83, "change": 1.44}, "qed": {"source": 0.73, "target": 0.89, "change": 0.16}, "drd2": {"source": 0.02, "target": 0.0, "change": -0.02}, "bbbp": {"source": 0.44, "target": 0.88, "change": 0.4... | bbbp+plogp+qed | CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(N4CCC(C)(O)C4)n3)C2)cc1 | CC(=O)NC(C)c1ccc(OC2CCN(c3ccc(F)c(C)n3)C2)cc1 | {
"plogp": {
"source": -0.61,
"target": 0.83,
"change": 1.44
},
"qed": {
"source": 0.73,
"target": 0.89,
"change": 0.16
},
"drd2": {
"source": 0.02,
"target": 0,
"change": -0.02
},
"bbbp": {
"source": 0.44,
"target": 0.88,
"change": 0.44
},
"mutagenicity... | 4 | train | seen | CC(=O)NC(C)c1ccc(OC2CCN(c3ccc(F)c(C)n3)C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:860398ac1d69ef94 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1C(=O)CC(C(=O)NCC[NH+]2CCCCC2)C1c1cccnc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> CN1C(=O)CC(C(=O)NCCc2cccs2)C1c1cccnc1 </SMILES> | {"source_smiles": "CN1C(=O)CC(C(=O)NCC[NH+]2CCCCC2)C1c1cccnc1", "properties": {"plogp": {"source": -3.29, "target": -0.25, "change": 3.04}, "qed": {"source": 0.78, "target": 0.91, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.16, "target": 0.91, "change": 0.75}, "mutage... | bbbp+plogp+qed | CN1C(=O)CC(C(=O)NCC[NH+]2CCCCC2)C1c1cccnc1 | CN1C(=O)CC(C(=O)NCCc2cccs2)C1c1cccnc1 | {
"plogp": {
"source": -3.29,
"target": -0.25,
"change": 3.04
},
"qed": {
"source": 0.78,
"target": 0.91,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.16,
"target": 0.91,
"change": 0.75
},
"mutagenicit... | 0 | train | seen | CN1C(=O)CC(C(=O)NCCc2cccs2)C1c1cccnc1 | bbbp+plogp+qed |
mumoinstruct:train:8b22017a05c4cca9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+](CC)CCC[NH2+]C1CCCc2c1cnn2C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> CC(C)CSCCC[NH2+]C1CCCc2c1cnn2C </SMILES> | {"source_smiles": "CC[NH+](CC)CCC[NH2+]C1CCCc2c1cnn2C", "properties": {"plogp": {"source": -4.38, "target": -1.51, "change": 2.87}, "qed": {"source": 0.65, "target": 0.78, "change": 0.13}, "drd2": {"source": 0.06, "target": 0.02, "change": -0.04}, "bbbp": {"source": 0.69, "target": 0.95, "change": 0.26}, "mutagenicity"... | bbbp+plogp+qed | CC[NH+](CC)CCC[NH2+]C1CCCc2c1cnn2C | CC(C)CSCCC[NH2+]C1CCCc2c1cnn2C | {
"plogp": {
"source": -4.38,
"target": -1.51,
"change": 2.87
},
"qed": {
"source": 0.65,
"target": 0.78,
"change": 0.13
},
"drd2": {
"source": 0.06,
"target": 0.02,
"change": -0.04
},
"bbbp": {
"source": 0.69,
"target": 0.95,
"change": 0.26
},
"mutageni... | 2 | train | seen | CC(C)CSCCC[NH2+]C1CCCc2c1cnn2C | bbbp+plogp+qed |
mumoinstruct:train:abd3cc3c1fbbc3ce | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cn(CC(=O)Nc2cccc(C)c2)c(C[NH+]2CCC(C)CC2)cc1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> COc1cn(CC(=O)Nc2cccc(C)c2)c(C)cc1=O </SMILES> | {"source_smiles": "COc1cn(CC(=O)Nc2cccc(C)c2)c(C[NH+]2CCC(C)CC2)cc1=O", "properties": {"plogp": {"source": -0.79, "target": 1.1, "change": 1.89}, "qed": {"source": 0.8, "target": 0.94, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.56, "target": 0.91, "change": 0.35}, "muta... | bbbp+plogp+qed | COc1cn(CC(=O)Nc2cccc(C)c2)c(C[NH+]2CCC(C)CC2)cc1=O | COc1cn(CC(=O)Nc2cccc(C)c2)c(C)cc1=O | {
"plogp": {
"source": -0.79,
"target": 1.1,
"change": 1.89
},
"qed": {
"source": 0.8,
"target": 0.94,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.56,
"target": 0.91,
"change": 0.35
},
"mutagenicity": {
... | 1 | train | seen | COc1cn(CC(=O)Nc2cccc(C)c2)c(C)cc1=O | bbbp+plogp+qed |
mumoinstruct:train:b6f214242dfcebf6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+](CCO)CC(=O)N1CCOC(C)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only ... | <SMILES> CC[NH+](CCOc1ccccc1)CC(=O)N1CCOC(C)C1 </SMILES> | {"source_smiles": "CC[NH+](CCO)CC(=O)N1CCOC(C)C1", "properties": {"plogp": {"source": -4.69, "target": -2.38, "change": 2.31}, "qed": {"source": 0.58, "target": 0.78, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.32, "target": 0.8, "change": 0.48}, "mutagenicity": {"source"... | bbbp+plogp+qed | CC[NH+](CCO)CC(=O)N1CCOC(C)C1 | CC[NH+](CCOc1ccccc1)CC(=O)N1CCOC(C)C1 | {
"plogp": {
"source": -4.69,
"target": -2.38,
"change": 2.31
},
"qed": {
"source": 0.58,
"target": 0.78,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.32,
"target": 0.8,
"change": 0.48
},
"mutagenicity": {
... | 0 | train | seen | CC[NH+](CCOc1ccccc1)CC(=O)N1CCOC(C)C1 | bbbp+plogp+qed |
mumoinstruct:train:be7130a1bffe0c68 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(CC1CCCCC[NH2+]1)[NH2+]CC1CC[NH+](C(C)C)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> CC(CC1CCCCC[NH2+]1)[NH2+]CC1CCCC1 </SMILES> | {"source_smiles": "CC(CC1CCCCC[NH2+]1)[NH2+]CC1CC[NH+](C(C)C)C1", "properties": {"plogp": {"source": -9.86, "target": -6.88, "change": 2.98}, "qed": {"source": 0.57, "target": 0.72, "change": 0.15}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.2, "target": 0.67, "change": 0.47}, "mutage... | bbbp+plogp+qed | CC(CC1CCCCC[NH2+]1)[NH2+]CC1CC[NH+](C(C)C)C1 | CC(CC1CCCCC[NH2+]1)[NH2+]CC1CCCC1 | {
"plogp": {
"source": -9.86,
"target": -6.88,
"change": 2.98
},
"qed": {
"source": 0.57,
"target": 0.72,
"change": 0.15
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.2,
"target": 0.67,
"change": 0.47
},
"mutagenicity"... | 5 | train | seen | CC(CC1CCCCC[NH2+]1)[NH2+]CC1CCCC1 | bbbp+plogp+qed |
mumoinstruct:train:436dd0de4d552e37 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(C2CC(c3ccccc3)=NN2C(=O)CCCC(=O)[O-])cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CCC(=O)N1N=C(c2ccccc2)CC1c1ccc(OC)cc1 </SMILES> | {"source_smiles": "COc1ccc(C2CC(c3ccccc3)=NN2C(=O)CCCC(=O)[O-])cc1", "properties": {"plogp": {"source": 0.24, "target": 1.87, "change": 1.63}, "qed": {"source": 0.75, "target": 0.86, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.56, "target": 0.84, "change": 0.28}, "mutage... | bbbp+plogp+qed | COc1ccc(C2CC(c3ccccc3)=NN2C(=O)CCCC(=O)[O-])cc1 | CCC(=O)N1N=C(c2ccccc2)CC1c1ccc(OC)cc1 | {
"plogp": {
"source": 0.24,
"target": 1.87,
"change": 1.63
},
"qed": {
"source": 0.75,
"target": 0.86,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.56,
"target": 0.84,
"change": 0.28
},
"mutagenicity": {
... | 0 | train | seen | CCC(=O)N1N=C(c2ccccc2)CC1c1ccc(OC)cc1 | bbbp+plogp+qed |
mumoinstruct:train:819d383068f5d851 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)CCCc1cc(=O)oc2[nH]c(=O)[nH]c(=O)c12 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CC1(CCCc2cc(=O)oc3[nH]c(=O)[nH]c(=O)c23)CC1 </SMILES> | {"source_smiles": "CS(=O)(=O)CCCc1cc(=O)oc2[nH]c(=O)[nH]c(=O)c12", "properties": {"plogp": {"source": -1.9, "target": -0.61, "change": 1.29}, "qed": {"source": 0.76, "target": 0.88, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.53, "target": 0.8, "change": 0.27}, "mutage... | bbbp+plogp+qed | CS(=O)(=O)CCCc1cc(=O)oc2[nH]c(=O)[nH]c(=O)c12 | CC1(CCCc2cc(=O)oc3[nH]c(=O)[nH]c(=O)c23)CC1 | {
"plogp": {
"source": -1.9,
"target": -0.61,
"change": 1.29
},
"qed": {
"source": 0.76,
"target": 0.88,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.53,
"target": 0.8,
"change": 0.27
},
"mutagenicity":... | 2 | train | seen | CC1(CCCc2cc(=O)oc3[nH]c(=O)[nH]c(=O)c23)CC1 | bbbp+plogp+qed |
mumoinstruct:train:899f1200ebf102bb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CC1COCC[NH2+]1)N1CCOc2ccc(CO)cc2C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> O=C(CC1COCC[NH2+]1)N1CCOc2ccc(-c3ccccc3Cl)cc2C1 </SMILES> | {"source_smiles": "O=C(CC1COCC[NH2+]1)N1CCOc2ccc(CO)cc2C1", "properties": {"plogp": {"source": -6.53, "target": -4.24, "change": 2.29}, "qed": {"source": 0.77, "target": 0.88, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.2, "target": 0.64, "change": 0.44}, "mutagenicity... | bbbp+plogp+qed | O=C(CC1COCC[NH2+]1)N1CCOc2ccc(CO)cc2C1 | O=C(CC1COCC[NH2+]1)N1CCOc2ccc(-c3ccccc3Cl)cc2C1 | {
"plogp": {
"source": -6.53,
"target": -4.24,
"change": 2.29
},
"qed": {
"source": 0.77,
"target": 0.88,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.2,
"target": 0.64,
"change": 0.44
},
"mutagenicity"... | 0 | train | seen | O=C(CC1COCC[NH2+]1)N1CCOc2ccc(-c3ccccc3Cl)cc2C1 | bbbp+plogp+qed |
mumoinstruct:train:1b2d37369d414286 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(OCC3CN(c4ccccc4)C(=O)O3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QE... | <SMILES> O=C1OC(COc2ccccc2F)CN1c1ccccc1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(OCC3CN(c4ccccc4)C(=O)O3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": 0.15, "target": 1.54, "change": 1.39}, "qed": {"source": 0.71, "target": 0.87, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.59, "target": 0.99, "change": 0.4}... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(OCC3CN(c4ccccc4)C(=O)O3)c(F)c2)C(=O)O1 | O=C1OC(COc2ccccc2F)CN1c1ccccc1 | {
"plogp": {
"source": 0.15,
"target": 1.54,
"change": 1.39
},
"qed": {
"source": 0.71,
"target": 0.87,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.59,
"target": 0.99,
"change": 0.4
},
"mutagenicity": {
... | 0 | train | seen | O=C1OC(COc2ccccc2F)CN1c1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:f77018d96bf4eb08 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1occc1C(=O)NC(C)CC(=O)[O-] </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only c... | <SMILES> Cc1occc1C(=O)NC(C)CCc1ccccc1 </SMILES> | {"source_smiles": "Cc1occc1C(=O)NC(C)CC(=O)[O-]", "properties": {"plogp": {"source": -1.87, "target": 1.69, "change": 3.56}, "qed": {"source": 0.75, "target": 0.89, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.71, "target": 0.91, "change": 0.2}, "mutagenicity": {"source":... | bbbp+plogp+qed | Cc1occc1C(=O)NC(C)CC(=O)[O-] | Cc1occc1C(=O)NC(C)CCc1ccccc1 | {
"plogp": {
"source": -1.87,
"target": 1.69,
"change": 3.56
},
"qed": {
"source": 0.75,
"target": 0.89,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.71,
"target": 0.91,
"change": 0.2
},
"mutagenicity": {
... | 5 | train | seen | Cc1occc1C(=O)NC(C)CCc1ccccc1 | bbbp+plogp+qed |
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