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:65edb833cc5cd495 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)Cc1c(C(=O)NCC2(O)CCSC2)oc2ccccc12 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> CC(C)(C)c1c(C(=O)NCC2(O)CCSC2)oc2ccccc12 </SMILES> | {"source_smiles": "C[NH+](C)Cc1c(C(=O)NCC2(O)CCSC2)oc2ccccc12", "properties": {"plogp": {"source": -2.29, "target": 0.32, "change": 2.61}, "qed": {"source": 0.75, "target": 0.9, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.64, "target": 0.97, "change": 0.33}, "mutagenicit... | bbbp+plogp+qed | C[NH+](C)Cc1c(C(=O)NCC2(O)CCSC2)oc2ccccc12 | CC(C)(C)c1c(C(=O)NCC2(O)CCSC2)oc2ccccc12 | {
"plogp": {
"source": -2.29,
"target": 0.32,
"change": 2.61
},
"qed": {
"source": 0.75,
"target": 0.9,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.64,
"target": 0.97,
"change": 0.33
},
"mutagenicity": {
... | 5 | train | seen | CC(C)(C)c1c(C(=O)NCC2(O)CCSC2)oc2ccccc12 | bbbp+plogp+qed |
mumoinstruct:train:6c3c6b293a3f1258 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccncc1Cl </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -19.76, "change": 1.84}, "qed": {"source": 0.34, "target": 0.62, "change": 0.28}, "drd2": {"source": 0.06, "target": 0.84, "change": 0.78}, "bbbp": {"source": 0.52, "target": 0.79, "cha... | bbbp+plogp+qed | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccncc1Cl | {
"plogp": {
"source": -21.6,
"target": -19.76,
"change": 1.84
},
"qed": {
"source": 0.34,
"target": 0.62,
"change": 0.28
},
"drd2": {
"source": 0.06,
"target": 0.84,
"change": 0.78
},
"bbbp": {
"source": 0.52,
"target": 0.79,
"change": 0.27
},
"mutageni... | 0 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccncc1Cl | bbbp+plogp+qed |
mumoinstruct:train:aea4169ae29a9195 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOC(=O)C(=O)Nc1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and in... | <SMILES> CCc1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 </SMILES> | {"source_smiles": "CCOC(=O)C(=O)Nc1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1", "properties": {"plogp": {"source": 2.47, "target": 3.5, "change": 1.03}, "qed": {"source": 0.21, "target": 0.4, "change": 0.19}, "drd2": {"source": 0.2, "target": 0.77, "change": 0.57}, "bbbp": {"source": 0.51, "target": 0.74, "chan... | bbbp+plogp+qed | CCOC(=O)C(=O)Nc1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 | CCc1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 | {
"plogp": {
"source": 2.47,
"target": 3.5,
"change": 1.03
},
"qed": {
"source": 0.21,
"target": 0.4,
"change": 0.19
},
"drd2": {
"source": 0.2,
"target": 0.77,
"change": 0.57
},
"bbbp": {
"source": 0.51,
"target": 0.74,
"change": 0.23
},
"mutagenicity":... | 5 | train | seen | CCc1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:fede978ab43ed385 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCCNC(=O)c1ccc(NC(=O)NCC(C)[NH+]2CCC(C)CC2)cc1Cl </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> CCCNC(=O)Nc1ccc(C(=O)NCCC)c(Cl)c1 </SMILES> | {"source_smiles": "CCCNC(=O)c1ccc(NC(=O)NCC(C)[NH+]2CCC(C)CC2)cc1Cl", "properties": {"plogp": {"source": -0.67, "target": 2.08, "change": 2.75}, "qed": {"source": 0.57, "target": 0.76, "change": 0.19}, "drd2": {"source": 0.02, "target": 0.0, "change": -0.02}, "bbbp": {"source": 0.57, "target": 0.92, "change": 0.35}, "m... | bbbp+plogp+qed | CCCNC(=O)c1ccc(NC(=O)NCC(C)[NH+]2CCC(C)CC2)cc1Cl | CCCNC(=O)Nc1ccc(C(=O)NCCC)c(Cl)c1 | {
"plogp": {
"source": -0.67,
"target": 2.08,
"change": 2.75
},
"qed": {
"source": 0.57,
"target": 0.76,
"change": 0.19
},
"drd2": {
"source": 0.02,
"target": 0,
"change": -0.02
},
"bbbp": {
"source": 0.57,
"target": 0.92,
"change": 0.35
},
"mutagenicity... | 2 | train | seen | CCCNC(=O)Nc1ccc(C(=O)NCCC)c(Cl)c1 | bbbp+plogp+qed |
mumoinstruct:train:30e3dee9f32029c0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(CCn4ccnc4[N+](=O)[O-])CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and inc... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(CCn4ccnc4[N+](=O)[O-])CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -0.91, "target": 0.58, "change": 1.49}, "qed": {"source": 0.45, "target": 0.66, "change": 0.21}, "drd2": {"source": 0.08, "target": 0.51, "change": 0.43}, "bbbp": {"source": 0.48, "target": 0.71, "c... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCN(CCn4ccnc4[N+](=O)[O-])CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -0.91,
"target": 0.58,
"change": 1.49
},
"qed": {
"source": 0.45,
"target": 0.66,
"change": 0.21
},
"drd2": {
"source": 0.08,
"target": 0.51,
"change": 0.43
},
"bbbp": {
"source": 0.48,
"target": 0.71,
"change": 0.23
},
"mutagenici... | 0 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:3123d75856dd3d05 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH2+]CCCc1n[nH]c(NC(=O)c2ccccc2C#N)c1C#N </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> N#Cc1ccccc1C(=O)Nc1[nH]nc(CCCBr)c1C#N </SMILES> | {"source_smiles": "C[NH2+]CCCc1n[nH]c(NC(=O)c2ccccc2C#N)c1C#N", "properties": {"plogp": {"source": -1.75, "target": 0.55, "change": 2.3}, "qed": {"source": 0.67, "target": 0.8, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.26, "target": 0.8, "change": 0.54}, "mutagenicity"... | bbbp+plogp+qed | C[NH2+]CCCc1n[nH]c(NC(=O)c2ccccc2C#N)c1C#N | N#Cc1ccccc1C(=O)Nc1[nH]nc(CCCBr)c1C#N | {
"plogp": {
"source": -1.75,
"target": 0.55,
"change": 2.3
},
"qed": {
"source": 0.67,
"target": 0.8,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.26,
"target": 0.8,
"change": 0.54
},
"mutagenicity": {
"... | 5 | train | seen | N#Cc1ccccc1C(=O)Nc1[nH]nc(CCCBr)c1C#N | bbbp+plogp+qed |
mumoinstruct:train:4e2958b31c7b2b12 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(C(=O)NCc2ccncc2)cc1S(=O)(=O)N1CCOCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> COc1ccc(C(=O)NCc2ccncc2)cc1OC </SMILES> | {"source_smiles": "COc1ccc(C(=O)NCc2ccncc2)cc1S(=O)(=O)N1CCOCC1", "properties": {"plogp": {"source": 0.37, "target": 1.57, "change": 1.2}, "qed": {"source": 0.79, "target": 0.9, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.41, "target": 0.78, "change": 0.37}, "mutagenicit... | bbbp+plogp+qed | COc1ccc(C(=O)NCc2ccncc2)cc1S(=O)(=O)N1CCOCC1 | COc1ccc(C(=O)NCc2ccncc2)cc1OC | {
"plogp": {
"source": 0.37,
"target": 1.57,
"change": 1.2
},
"qed": {
"source": 0.79,
"target": 0.9,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.41,
"target": 0.78,
"change": 0.37
},
"mutagenicity": {
"... | 2 | train | seen | COc1ccc(C(=O)NCc2ccncc2)cc1OC | bbbp+plogp+qed |
mumoinstruct:train:108e04b67977e69a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1nc2cc(F)ccc2cc1C(=O)N1CCN(S(=O)(=O)N2CC[NH+](C)CC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QE... | <SMILES> Cc1nc2cc(F)ccc2cc1C(=O)N1CCN(CC(C)O)CC1 </SMILES> | {"source_smiles": "Cc1nc2cc(F)ccc2cc1C(=O)N1CCN(S(=O)(=O)N2CC[NH+](C)CC2)CC1", "properties": {"plogp": {"source": -2.15, "target": 0.24, "change": 2.39}, "qed": {"source": 0.7, "target": 0.93, "change": 0.23}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.56, "target": 0.95, "change": 0.... | bbbp+plogp+qed | Cc1nc2cc(F)ccc2cc1C(=O)N1CCN(S(=O)(=O)N2CC[NH+](C)CC2)CC1 | Cc1nc2cc(F)ccc2cc1C(=O)N1CCN(CC(C)O)CC1 | {
"plogp": {
"source": -2.15,
"target": 0.24,
"change": 2.39
},
"qed": {
"source": 0.7,
"target": 0.93,
"change": 0.23
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.56,
"target": 0.95,
"change": 0.39
},
"mutagenicity":... | 5 | train | seen | Cc1nc2cc(F)ccc2cc1C(=O)N1CCN(CC(C)O)CC1 | bbbp+plogp+qed |
mumoinstruct:train:96d13960f81d2129 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(Cc1ccc(O)cc1)C(=O)NCc1ccccc1C[NH+](C)C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> CN(Cc1ccc(O)cc1)C(=O)NCc1ccccc1C(C)(C)C </SMILES> | {"source_smiles": "CN(Cc1ccc(O)cc1)C(=O)NCc1ccccc1C[NH+](C)C", "properties": {"plogp": {"source": -0.32, "target": 2.46, "change": 2.78}, "qed": {"source": 0.75, "target": 0.89, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.35, "target": 0.82, "change": 0.47}, "mutageni... | bbbp+plogp+qed | CN(Cc1ccc(O)cc1)C(=O)NCc1ccccc1C[NH+](C)C | CN(Cc1ccc(O)cc1)C(=O)NCc1ccccc1C(C)(C)C | {
"plogp": {
"source": -0.32,
"target": 2.46,
"change": 2.78
},
"qed": {
"source": 0.75,
"target": 0.89,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.35,
"target": 0.82,
"change": 0.47
},
"mutagenicity... | 2 | train | seen | CN(Cc1ccc(O)cc1)C(=O)NCc1ccccc1C(C)(C)C | bbbp+plogp+qed |
mumoinstruct:train:f293cfa63f904a1c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cccc(C=C(C(=O)NC2CCC([NH+](C)C)C2)n2nnnc2C)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> COc1cccc(C=C(C(=O)NC2CCCC(C)C2C)n2nnnc2C)c1 </SMILES> | {"source_smiles": "COc1cccc(C=C(C(=O)NC2CCC([NH+](C)C)C2)n2nnnc2C)c1", "properties": {"plogp": {"source": -2.79, "target": -0.14, "change": 2.65}, "qed": {"source": 0.71, "target": 0.82, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.35, "target": 0.86, "change": 0.51}, "mu... | bbbp+plogp+qed | COc1cccc(C=C(C(=O)NC2CCC([NH+](C)C)C2)n2nnnc2C)c1 | COc1cccc(C=C(C(=O)NC2CCCC(C)C2C)n2nnnc2C)c1 | {
"plogp": {
"source": -2.79,
"target": -0.14,
"change": 2.65
},
"qed": {
"source": 0.71,
"target": 0.82,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.35,
"target": 0.86,
"change": 0.51
},
"mutagenicity": {
... | 2 | train | seen | COc1cccc(C=C(C(=O)NC2CCCC(C)C2C)n2nnnc2C)c1 | bbbp+plogp+qed |
mumoinstruct:train:7f88add69aaba448 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCCN1CCOCC1)c1ccc(O)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only co... | <SMILES> Cc1ccc(C(=O)NCCN2CCOCC2)cc1C </SMILES> | {"source_smiles": "O=C(NCCN1CCOCC1)c1ccc(O)nc1", "properties": {"plogp": {"source": -0.69, "target": 0.98, "change": 1.67}, "qed": {"source": 0.78, "target": 0.89, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.64, "target": 0.97, "change": 0.33}, "mutagenicity": {"source":... | bbbp+plogp+qed | O=C(NCCN1CCOCC1)c1ccc(O)nc1 | Cc1ccc(C(=O)NCCN2CCOCC2)cc1C | {
"plogp": {
"source": -0.69,
"target": 0.98,
"change": 1.67
},
"qed": {
"source": 0.78,
"target": 0.89,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.64,
"target": 0.97,
"change": 0.33
},
"mutagenicity": {
... | 5 | train | seen | Cc1ccc(C(=O)NCCN2CCOCC2)cc1C | bbbp+plogp+qed |
mumoinstruct:train:738438b8ebdba7c9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Nc1nccc(-c2cc(N3CCC(O)C3)ccc2O)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should o... | <SMILES> CCC1CCN(c2ccc(O)c(-c3ccnc(N)n3)c2)CC1 </SMILES> | {"source_smiles": "Nc1nccc(-c2cc(N3CCC(O)C3)ccc2O)n1", "properties": {"plogp": {"source": -0.62, "target": 1.43, "change": 2.05}, "qed": {"source": 0.75, "target": 0.91, "change": 0.16}, "drd2": {"source": 0.01, "target": 0.04, "change": 0.03}, "bbbp": {"source": 0.28, "target": 0.87, "change": 0.59}, "mutagenicity": {... | bbbp+plogp+qed | Nc1nccc(-c2cc(N3CCC(O)C3)ccc2O)n1 | CCC1CCN(c2ccc(O)c(-c3ccnc(N)n3)c2)CC1 | {
"plogp": {
"source": -0.62,
"target": 1.43,
"change": 2.05
},
"qed": {
"source": 0.75,
"target": 0.91,
"change": 0.16
},
"drd2": {
"source": 0.01,
"target": 0.04,
"change": 0.03
},
"bbbp": {
"source": 0.28,
"target": 0.87,
"change": 0.59
},
"mutagenici... | 5 | train | seen | CCC1CCN(c2ccc(O)c(-c3ccnc(N)n3)c2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:addb4d9f7dcfbc12 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)CC(SCC(N)C(=O)O)C(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) a... | <SMILES> O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccccc1 </SMILES> | {"source_smiles": "COC(=O)CC(SCC(N)C(=O)O)C(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -22.01, "target": -19.51, "change": 2.5}, "qed": {"source": 0.25, "target": 0.67, "change": 0.42}, "drd2": {"source": 0.02, "target": 0.67, "change": 0.65}, "bbbp": {"source": 0.5, "target": 0... | bbbp+plogp+qed | COC(=O)CC(SCC(N)C(=O)O)C(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccccc1 | {
"plogp": {
"source": -22.01,
"target": -19.51,
"change": 2.5
},
"qed": {
"source": 0.25,
"target": 0.67,
"change": 0.42
},
"drd2": {
"source": 0.02,
"target": 0.67,
"change": 0.65
},
"bbbp": {
"source": 0.5,
"target": 0.82,
"change": 0.32
},
"mutagenic... | 0 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:5be901ee6eb1102d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)[NH+]1CCN(C(=O)C2Cc3[nH+]c[nH]c3CN2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> COCC1CCN(C(=O)C2Cc3[nH+]c[nH]c3CN2)CC1 </SMILES> | {"source_smiles": "CC(C)[NH+]1CCN(C(=O)C2Cc3[nH+]c[nH]c3CN2)CC1", "properties": {"plogp": {"source": -5.92, "target": -3.1, "change": 2.82}, "qed": {"source": 0.58, "target": 0.8, "change": 0.22}, "drd2": {"source": 0.04, "target": 0.03, "change": -0.01}, "bbbp": {"source": 0.11, "target": 0.84, "change": 0.73}, "mutag... | bbbp+plogp+qed | CC(C)[NH+]1CCN(C(=O)C2Cc3[nH+]c[nH]c3CN2)CC1 | COCC1CCN(C(=O)C2Cc3[nH+]c[nH]c3CN2)CC1 | {
"plogp": {
"source": -5.92,
"target": -3.1,
"change": 2.82
},
"qed": {
"source": 0.58,
"target": 0.8,
"change": 0.22
},
"drd2": {
"source": 0.04,
"target": 0.03,
"change": -0.01
},
"bbbp": {
"source": 0.11,
"target": 0.84,
"change": 0.73
},
"mutagenici... | 5 | train | seen | COCC1CCN(C(=O)C2Cc3[nH+]c[nH]c3CN2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:291e45f5c780c9d3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+]1CCC(CNC(=O)C(=O)Nc2cccc(-c3nnnn3C3CC3)c2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> CNC(=O)C(=O)Nc1cccc(-c2nnnn2C2CC2)c1 </SMILES> | {"source_smiles": "C[NH+]1CCC(CNC(=O)C(=O)Nc2cccc(-c3nnnn3C3CC3)c2)C1", "properties": {"plogp": {"source": -3.21, "target": -0.39, "change": 2.82}, "qed": {"source": 0.6, "target": 0.79, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.49, "target": 0.93, "change": 0.44}, "mu... | bbbp+plogp+qed | C[NH+]1CCC(CNC(=O)C(=O)Nc2cccc(-c3nnnn3C3CC3)c2)C1 | CNC(=O)C(=O)Nc1cccc(-c2nnnn2C2CC2)c1 | {
"plogp": {
"source": -3.21,
"target": -0.39,
"change": 2.82
},
"qed": {
"source": 0.6,
"target": 0.79,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.49,
"target": 0.93,
"change": 0.44
},
"mutagenicity": {
... | 4 | train | seen | CNC(=O)C(=O)Nc1cccc(-c2nnnn2C2CC2)c1 | bbbp+plogp+qed |
mumoinstruct:train:5fe1f073117af494 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(CC[NH+]1CCCC1)Cc1ccc(C[NH3+])cn1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should... | <SMILES> CN(CC[NH+]1CCCC1)Cc1ccc(Cc2cccc(Br)c2)cn1 </SMILES> | {"source_smiles": "CN(CC[NH+]1CCCC1)Cc1ccc(C[NH3+])cn1", "properties": {"plogp": {"source": -4.01, "target": -0.27, "change": 3.74}, "qed": {"source": 0.68, "target": 0.79, "change": 0.11}, "drd2": {"source": 0.03, "target": 0.19, "change": 0.16}, "bbbp": {"source": 0.26, "target": 0.67, "change": 0.41}, "mutagenicity"... | bbbp+plogp+qed | CN(CC[NH+]1CCCC1)Cc1ccc(C[NH3+])cn1 | CN(CC[NH+]1CCCC1)Cc1ccc(Cc2cccc(Br)c2)cn1 | {
"plogp": {
"source": -4.01,
"target": -0.27,
"change": 3.74
},
"qed": {
"source": 0.68,
"target": 0.79,
"change": 0.11
},
"drd2": {
"source": 0.03,
"target": 0.19,
"change": 0.16
},
"bbbp": {
"source": 0.26,
"target": 0.67,
"change": 0.41
},
"mutagenic... | 0 | train | seen | CN(CC[NH+]1CCCC1)Cc1ccc(Cc2cccc(Br)c2)cn1 | bbbp+plogp+qed |
mumoinstruct:train:4999ff54eaf90ec7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1ccc(F)c(CO)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1cccc(C(F)(F)F)c1 </SMILES> | {"source_smiles": "O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1ccc(F)c(CO)c1", "properties": {"plogp": {"source": -0.7, "target": 0.38, "change": 1.08}, "qed": {"source": 0.71, "target": 0.84, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.48, "target": 0.91, "change": 0.43}, "mutage... | bbbp+plogp+qed | O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1ccc(F)c(CO)c1 | O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1cccc(C(F)(F)F)c1 | {
"plogp": {
"source": -0.7,
"target": 0.38,
"change": 1.08
},
"qed": {
"source": 0.71,
"target": 0.84,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.48,
"target": 0.91,
"change": 0.43
},
"mutagenicity": {
... | 5 | train | seen | O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1cccc(C(F)(F)F)c1 | bbbp+plogp+qed |
mumoinstruct:train:589cf515326f4fac | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC(=O)N1CCc2[nH]cnc2C12CCN(C(=O)CC1COCC[NH2+]1)CC2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CCC(=O)N1CCc2[nH]cnc2C12CCN(C1CCOCC1)CC2 </SMILES> | {"source_smiles": "CCC(=O)N1CCc2[nH]cnc2C12CCN(C(=O)CC1COCC[NH2+]1)CC2", "properties": {"plogp": {"source": -4.07, "target": -0.95, "change": 3.12}, "qed": {"source": 0.73, "target": 0.89, "change": 0.16}, "drd2": {"source": 0.01, "target": 0.02, "change": 0.01}, "bbbp": {"source": 0.34, "target": 0.93, "change": 0.59}... | bbbp+plogp+qed | CCC(=O)N1CCc2[nH]cnc2C12CCN(C(=O)CC1COCC[NH2+]1)CC2 | CCC(=O)N1CCc2[nH]cnc2C12CCN(C1CCOCC1)CC2 | {
"plogp": {
"source": -4.07,
"target": -0.95,
"change": 3.12
},
"qed": {
"source": 0.73,
"target": 0.89,
"change": 0.16
},
"drd2": {
"source": 0.01,
"target": 0.02,
"change": 0.01
},
"bbbp": {
"source": 0.34,
"target": 0.93,
"change": 0.59
},
"mutagenic... | 0 | train | seen | CCC(=O)N1CCc2[nH]cnc2C12CCN(C1CCOCC1)CC2 | bbbp+plogp+qed |
mumoinstruct:train:2c110e493ce10c46 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1nc(N)nc(N)c1-c1ccc(N(C)C)c(N)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should... | <SMILES> CCc1nc(N)nc(N)c1-c1ccc(Cl)c(Cl)c1 </SMILES> | {"source_smiles": "CCc1nc(N)nc(N)c1-c1ccc(N(C)C)c(N)c1", "properties": {"plogp": {"source": 0.11, "target": 1.61, "change": 1.5}, "qed": {"source": 0.73, "target": 0.89, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.58, "target": 0.88, "change": 0.3}, "mutagenicity": {"sou... | bbbp+plogp+qed | CCc1nc(N)nc(N)c1-c1ccc(N(C)C)c(N)c1 | CCc1nc(N)nc(N)c1-c1ccc(Cl)c(Cl)c1 | {
"plogp": {
"source": 0.11,
"target": 1.61,
"change": 1.5
},
"qed": {
"source": 0.73,
"target": 0.89,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.58,
"target": 0.88,
"change": 0.3
},
"mutagenicity": {
"... | 4 | train | seen | CCc1nc(N)nc(N)c1-c1ccc(Cl)c(Cl)c1 | bbbp+plogp+qed |
mumoinstruct:train:77b6cedd96bb7640 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(c2cc(NCCO)nc(N)n2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only c... | <SMILES> CN1CCN(c2cc(NCc3c(Cl)cccc3Cl)nc(N)n2)CC1 </SMILES> | {"source_smiles": "CN1CCN(c2cc(NCCO)nc(N)n2)CC1", "properties": {"plogp": {"source": -1.24, "target": 1.21, "change": 2.45}, "qed": {"source": 0.65, "target": 0.87, "change": 0.22}, "drd2": {"source": 0.31, "target": 0.03, "change": -0.28}, "bbbp": {"source": 0.71, "target": 0.96, "change": 0.25}, "mutagenicity": {"sou... | bbbp+plogp+qed | CN1CCN(c2cc(NCCO)nc(N)n2)CC1 | CN1CCN(c2cc(NCc3c(Cl)cccc3Cl)nc(N)n2)CC1 | {
"plogp": {
"source": -1.24,
"target": 1.21,
"change": 2.45
},
"qed": {
"source": 0.65,
"target": 0.87,
"change": 0.22
},
"drd2": {
"source": 0.31,
"target": 0.03,
"change": -0.28
},
"bbbp": {
"source": 0.71,
"target": 0.96,
"change": 0.25
},
"mutagenic... | 1 | train | seen | CN1CCN(c2cc(NCc3c(Cl)cccc3Cl)nc(N)n2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:f3b2d13d5132cea6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(N4C(C)COCC4C)n3)C2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> CC(=O)NC(C)c1ccc(OC2CCN(c3ncc(C4CC4)cn3)C2)cc1 </SMILES> | {"source_smiles": "CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(N4C(C)COCC4C)n3)C2)cc1", "properties": {"plogp": {"source": -0.41, "target": 0.6, "change": 1.01}, "qed": {"source": 0.74, "target": 0.85, "change": 0.11}, "drd2": {"source": 0.02, "target": 0.01, "change": -0.01}, "bbbp": {"source": 0.48, "target": 0.94, "change": 0.46... | bbbp+plogp+qed | CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(N4C(C)COCC4C)n3)C2)cc1 | CC(=O)NC(C)c1ccc(OC2CCN(c3ncc(C4CC4)cn3)C2)cc1 | {
"plogp": {
"source": -0.41,
"target": 0.6,
"change": 1.01
},
"qed": {
"source": 0.74,
"target": 0.85,
"change": 0.11
},
"drd2": {
"source": 0.02,
"target": 0.01,
"change": -0.01
},
"bbbp": {
"source": 0.48,
"target": 0.94,
"change": 0.46
},
"mutagenici... | 1 | train | seen | CC(=O)NC(C)c1ccc(OC2CCN(c3ncc(C4CC4)cn3)C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:b63d3289e69d7f4a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> [NH3+]CC1CCC(C(=O)Nc2ccc(O)c(C(=O)[O-])c2)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> [NH3+]CC1CCC(C(=O)Nc2ccc(Cl)c(Br)c2)O1 </SMILES> | {"source_smiles": "[NH3+]CC1CCC(C(=O)Nc2ccc(O)c(C(=O)[O-])c2)O1", "properties": {"plogp": {"source": -3.79, "target": -1.06, "change": 2.73}, "qed": {"source": 0.58, "target": 0.89, "change": 0.31}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.27, "target": 0.95, "change": 0.68}, "mutagen... | bbbp+plogp+qed | [NH3+]CC1CCC(C(=O)Nc2ccc(O)c(C(=O)[O-])c2)O1 | [NH3+]CC1CCC(C(=O)Nc2ccc(Cl)c(Br)c2)O1 | {
"plogp": {
"source": -3.79,
"target": -1.06,
"change": 2.73
},
"qed": {
"source": 0.58,
"target": 0.89,
"change": 0.31
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.27,
"target": 0.95,
"change": 0.68
},
"mutagenicity": {
... | 2 | train | seen | [NH3+]CC1CCC(C(=O)Nc2ccc(Cl)c(Br)c2)O1 | bbbp+plogp+qed |
mumoinstruct:train:8cc3a98593e4b41d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)OC(C)(C)C)S3(=O)=O)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and incre... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(c4ccccc4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)OC(C)(C)C)S3(=O)=O)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -1.0, "target": 0.72, "change": 1.72}, "qed": {"source": 0.71, "target": 0.82, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.36, "target": 0.67, "change"... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)OC(C)(C)C)S3(=O)=O)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCN(c4ccccc4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -1,
"target": 0.72,
"change": 1.72
},
"qed": {
"source": 0.71,
"target": 0.82,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.36,
"target": 0.67,
"change": 0.31
},
"mutagenicity": {
"... | 5 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCN(c4ccccc4)CC3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:91beee4408d2453a | 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> Cc1[nH]c2c(c1Cc1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 </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": -18.64, "change": 9.97}, "qed": {"source": 0.29, "target": 0.53, "change": 0.24}, "drd2": {"source": 0.03, "target": 0.8, "change": 0.77}, "bbbp": {"source... | bbbp+plogp+qed | CC(=O)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Cc1[nH]c2c(c1Cc1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | {
"plogp": {
"source": -28.61,
"target": -18.64,
"change": 9.97
},
"qed": {
"source": 0.29,
"target": 0.53,
"change": 0.24
},
"drd2": {
"source": 0.03,
"target": 0.8,
"change": 0.77
},
"bbbp": {
"source": 0.53,
"target": 0.93,
"change": 0.4
},
"mutagenic... | 4 | train | seen | Cc1[nH]c2c(c1Cc1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | bbbp+plogp+qed |
mumoinstruct:train:5ff793bd4fe458eb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCCN(CCN)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC2CCC(C2)C1 </SMILES> | {"source_smiles": "Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCCN(CCN)CC1", "properties": {"plogp": {"source": -3.37, "target": -0.39, "change": 2.98}, "qed": {"source": 0.5, "target": 0.64, "change": 0.14}, "drd2": {"source": 0.33, "target": 0.01, "change": -0.32}, "bbbp": {"source": 0.69, "target": 0.95, "change": 0.2... | bbbp+plogp+qed | Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCCN(CCN)CC1 | Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC2CCC(C2)C1 | {
"plogp": {
"source": -3.37,
"target": -0.39,
"change": 2.98
},
"qed": {
"source": 0.5,
"target": 0.64,
"change": 0.14
},
"drd2": {
"source": 0.33,
"target": 0.01,
"change": -0.32
},
"bbbp": {
"source": 0.69,
"target": 0.95,
"change": 0.26
},
"mutagenic... | 2 | train | seen | Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC2CCC(C2)C1 | bbbp+plogp+qed |
mumoinstruct:train:f668503a45de01df | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+]1CCC(CCNC(=O)NCc2ncn(C)n2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> CCCCC1CCC(CNC(=O)NCc2ncn(C)n2)CC1 </SMILES> | {"source_smiles": "CC[NH+]1CCC(CCNC(=O)NCc2ncn(C)n2)CC1", "properties": {"plogp": {"source": -3.11, "target": 0.79, "change": 3.9}, "qed": {"source": 0.65, "target": 0.81, "change": 0.16}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.48, "target": 0.99, "change": 0.51}, "mutagenicity": ... | bbbp+plogp+qed | CC[NH+]1CCC(CCNC(=O)NCc2ncn(C)n2)CC1 | CCCCC1CCC(CNC(=O)NCc2ncn(C)n2)CC1 | {
"plogp": {
"source": -3.11,
"target": 0.79,
"change": 3.9
},
"qed": {
"source": 0.65,
"target": 0.81,
"change": 0.16
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.48,
"target": 0.99,
"change": 0.51
},
"mutagenicity":... | 0 | train | seen | CCCCC1CCC(CNC(=O)NCc2ncn(C)n2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:13ef4a0923d435ac | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)NC(=O)C(=O)NCC[NH+]1CCC(c2ccsc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> O=C(CC1CCCC1)NCC[NH+]1CCC(c2ccsc2)CC1 </SMILES> | {"source_smiles": "CC(C)(C)NC(=O)C(=O)NCC[NH+]1CCC(c2ccsc2)CC1", "properties": {"plogp": {"source": -2.1, "target": -0.72, "change": 1.38}, "qed": {"source": 0.7, "target": 0.83, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.02, "change": 0.02}, "bbbp": {"source": 0.44, "target": 0.84, "change": 0.4}, "mutagenic... | bbbp+plogp+qed | CC(C)(C)NC(=O)C(=O)NCC[NH+]1CCC(c2ccsc2)CC1 | O=C(CC1CCCC1)NCC[NH+]1CCC(c2ccsc2)CC1 | {
"plogp": {
"source": -2.1,
"target": -0.72,
"change": 1.38
},
"qed": {
"source": 0.7,
"target": 0.83,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0.02,
"change": 0.02
},
"bbbp": {
"source": 0.44,
"target": 0.84,
"change": 0.4
},
"mutagenicity": ... | 0 | train | seen | O=C(CC1CCCC1)NCC[NH+]1CCC(c2ccsc2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:d5c9d61641a4ccfb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)COc3ccc(Cl)cc32)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> COc1cccc(NC(=O)CN2C(=O)COc3ccc(Cl)cc32)c1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)COc3ccc(Cl)cc32)cc1", "properties": {"plogp": {"source": 0.55, "target": 1.66, "change": 1.11}, "qed": {"source": 0.81, "target": 0.92, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.75, "target": 0.97, "change": 0.22}, "muta... | bbbp+plogp+qed | NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)COc3ccc(Cl)cc32)cc1 | COc1cccc(NC(=O)CN2C(=O)COc3ccc(Cl)cc32)c1 | {
"plogp": {
"source": 0.55,
"target": 1.66,
"change": 1.11
},
"qed": {
"source": 0.81,
"target": 0.92,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.75,
"target": 0.97,
"change": 0.22
},
"mutagenicity": {
... | 1 | train | seen | COc1cccc(NC(=O)CN2C(=O)COc3ccc(Cl)cc32)c1 | bbbp+plogp+qed |
mumoinstruct:train:3f3142f0ab928f56 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)Cc1ccccc1CNC(=O)NCC1CCCC1O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should... | <SMILES> O=C(NCc1ccccc1Cn1cccn1)NCC1CCCC1O </SMILES> | {"source_smiles": "C[NH+](C)Cc1ccccc1CNC(=O)NCC1CCCC1O", "properties": {"plogp": {"source": -2.2, "target": -0.19, "change": 2.01}, "qed": {"source": 0.61, "target": 0.76, "change": 0.15}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.49, "target": 0.88, "change": 0.39}, "mutagenicity": ... | bbbp+plogp+qed | C[NH+](C)Cc1ccccc1CNC(=O)NCC1CCCC1O | O=C(NCc1ccccc1Cn1cccn1)NCC1CCCC1O | {
"plogp": {
"source": -2.2,
"target": -0.19,
"change": 2.01
},
"qed": {
"source": 0.61,
"target": 0.76,
"change": 0.15
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.49,
"target": 0.88,
"change": 0.39
},
"mutagenicity"... | 4 | train | seen | O=C(NCc1ccccc1Cn1cccn1)NCC1CCCC1O | bbbp+plogp+qed |
mumoinstruct:train:fbad8880ebfe07a6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(S(=O)(=O)NCCNS(=O)(=O)c2ccc(C)cc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1 </SMILES> | {"source_smiles": "Cc1ccc(S(=O)(=O)NCCNS(=O)(=O)c2ccc(C)cc2)cc1", "properties": {"plogp": {"source": 1.07, "target": 2.11, "change": 1.04}, "qed": {"source": 0.73, "target": 0.92, "change": 0.19}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.45, "target": 0.8, "change": 0.35}, "mutagen... | bbbp+plogp+qed | Cc1ccc(S(=O)(=O)NCCNS(=O)(=O)c2ccc(C)cc2)cc1 | Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1 | {
"plogp": {
"source": 1.07,
"target": 2.11,
"change": 1.04
},
"qed": {
"source": 0.73,
"target": 0.92,
"change": 0.19
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.45,
"target": 0.8,
"change": 0.35
},
"mutagenicity":... | 5 | train | seen | Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:4b60be8b874ae044 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ncnc(NCC2CCC[NH2+]2)c1[N+](=O)[O-] </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> COc1ncnc(NCC2CCCCC2C)c1[N+](=O)[O-] </SMILES> | {"source_smiles": "COc1ncnc(NCC2CCC[NH2+]2)c1[N+](=O)[O-]", "properties": {"plogp": {"source": -3.38, "target": 0.01, "change": 3.39}, "qed": {"source": 0.54, "target": 0.66, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.73, "target": 0.99, "change": 0.26}, "mutagenicity":... | bbbp+plogp+qed | COc1ncnc(NCC2CCC[NH2+]2)c1[N+](=O)[O-] | COc1ncnc(NCC2CCCCC2C)c1[N+](=O)[O-] | {
"plogp": {
"source": -3.38,
"target": 0.01,
"change": 3.39
},
"qed": {
"source": 0.54,
"target": 0.66,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.73,
"target": 0.99,
"change": 0.26
},
"mutagenicity": {
... | 4 | train | seen | COc1ncnc(NCC2CCCCC2C)c1[N+](=O)[O-] | bbbp+plogp+qed |
mumoinstruct:train:6ce314ba213b035d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2[nH]nnc2cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> COc1cccc(C(=O)NCC2CN(Cc3ccccc3)CCO2)c1OC </SMILES> | {"source_smiles": "COc1cc2[nH]nnc2cc1C(=O)NCC1CN(Cc2ccccc2)CCO1", "properties": {"plogp": {"source": -0.35, "target": 0.81, "change": 1.16}, "qed": {"source": 0.67, "target": 0.81, "change": 0.14}, "drd2": {"source": 0.06, "target": 0.52, "change": 0.46}, "bbbp": {"source": 0.72, "target": 0.96, "change": 0.24}, "mutag... | bbbp+plogp+qed | COc1cc2[nH]nnc2cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 | COc1cccc(C(=O)NCC2CN(Cc3ccccc3)CCO2)c1OC | {
"plogp": {
"source": -0.35,
"target": 0.81,
"change": 1.16
},
"qed": {
"source": 0.67,
"target": 0.81,
"change": 0.14
},
"drd2": {
"source": 0.06,
"target": 0.52,
"change": 0.46
},
"bbbp": {
"source": 0.72,
"target": 0.96,
"change": 0.24
},
"mutagenici... | 4 | train | seen | COc1cccc(C(=O)NCC2CN(Cc3ccccc3)CCO2)c1OC | bbbp+plogp+qed |
mumoinstruct:train:85d4108bbd780ef0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+]1CCCN(C(=O)NC2CCCCCC2C(=O)[O-])CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> CC1CN(C(=O)NC2CCCCCC2C(=O)[O-])CC1C </SMILES> | {"source_smiles": "C[NH+]1CCCN(C(=O)NC2CCCCCC2C(=O)[O-])CC1", "properties": {"plogp": {"source": -8.01, "target": -5.45, "change": 2.56}, "qed": {"source": 0.62, "target": 0.77, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.21, "target": 0.9, "change": 0.69}, "mutagenicity... | bbbp+plogp+qed | C[NH+]1CCCN(C(=O)NC2CCCCCC2C(=O)[O-])CC1 | CC1CN(C(=O)NC2CCCCCC2C(=O)[O-])CC1C | {
"plogp": {
"source": -8.01,
"target": -5.45,
"change": 2.56
},
"qed": {
"source": 0.62,
"target": 0.77,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.21,
"target": 0.9,
"change": 0.69
},
"mutagenicity": {
... | 5 | train | seen | CC1CN(C(=O)NC2CCCCCC2C(=O)[O-])CC1C | bbbp+plogp+qed |
mumoinstruct:train:ae7daa2a0222cbe7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CN(S(=O)(=O)c2cccc(C(=O)NC3(C(=O)[O-])CCCCC3)c2)CC(C)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase Q... | <SMILES> CC1CN(S(=O)(=O)c2cccc(C(=O)Nc3ccccc3)c2)CC(C)O1 </SMILES> | {"source_smiles": "CC1CN(S(=O)(=O)c2cccc(C(=O)NC3(C(=O)[O-])CCCCC3)c2)CC(C)O1", "properties": {"plogp": {"source": -1.55, "target": 0.88, "change": 2.43}, "qed": {"source": 0.74, "target": 0.89, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.32, "target": 0.86, "change": 0.... | bbbp+plogp+qed | CC1CN(S(=O)(=O)c2cccc(C(=O)NC3(C(=O)[O-])CCCCC3)c2)CC(C)O1 | CC1CN(S(=O)(=O)c2cccc(C(=O)Nc3ccccc3)c2)CC(C)O1 | {
"plogp": {
"source": -1.55,
"target": 0.88,
"change": 2.43
},
"qed": {
"source": 0.74,
"target": 0.89,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.32,
"target": 0.86,
"change": 0.54
},
"mutagenicity": {
... | 4 | train | seen | CC1CN(S(=O)(=O)c2cccc(C(=O)Nc3ccccc3)c2)CC(C)O1 | bbbp+plogp+qed |
mumoinstruct:train:9e47969aed6ea18f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=S(=O)(c1ccc(OCC(O)CN2CCN(c3ccc(F)cc3)CC2)cc1)N1CCOCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> OC(COc1ccc(F)cc1)CN1CCN(c2ccc(F)cc2)CC1 </SMILES> | {"source_smiles": "O=S(=O)(c1ccc(OCC(O)CN2CCN(c3ccc(F)cc3)CC2)cc1)N1CCOCC1", "properties": {"plogp": {"source": -0.07, "target": 1.12, "change": 1.19}, "qed": {"source": 0.61, "target": 0.87, "change": 0.26}, "drd2": {"source": 0.05, "target": 0.41, "change": 0.36}, "bbbp": {"source": 0.42, "target": 0.91, "change": 0.... | bbbp+plogp+qed | O=S(=O)(c1ccc(OCC(O)CN2CCN(c3ccc(F)cc3)CC2)cc1)N1CCOCC1 | OC(COc1ccc(F)cc1)CN1CCN(c2ccc(F)cc2)CC1 | {
"plogp": {
"source": -0.07,
"target": 1.12,
"change": 1.19
},
"qed": {
"source": 0.61,
"target": 0.87,
"change": 0.26
},
"drd2": {
"source": 0.05,
"target": 0.41,
"change": 0.36
},
"bbbp": {
"source": 0.42,
"target": 0.91,
"change": 0.49
},
"mutagenici... | 1 | train | seen | OC(COc1ccc(F)cc1)CN1CCN(c2ccc(F)cc2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:07d490249e119bc0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(S(=O)(=O)NCCO)ccc12 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized log... | <SMILES> O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2c(F)cccc12 </SMILES> | {"source_smiles": "O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(S(=O)(=O)NCCO)ccc12", "properties": {"plogp": {"source": -0.59, "target": 0.95, "change": 1.54}, "qed": {"source": 0.22, "target": 0.45, "change": 0.23}, "drd2": {"source": 0.27, "target": 0.88, "change": 0.61}, "bbbp": {"source": 0.19, "target"... | bbbp+plogp+qed | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(S(=O)(=O)NCCO)ccc12 | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2c(F)cccc12 | {
"plogp": {
"source": -0.59,
"target": 0.95,
"change": 1.54
},
"qed": {
"source": 0.22,
"target": 0.45,
"change": 0.23
},
"drd2": {
"source": 0.27,
"target": 0.88,
"change": 0.61
},
"bbbp": {
"source": 0.19,
"target": 0.64,
"change": 0.45
},
"mutagenici... | 4 | train | seen | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2c(F)cccc12 | bbbp+plogp+qed |
mumoinstruct:train:dc22e3ba3d3662f1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> O=C(CCc1cc2ccccc2cn1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -19.25, "change": 2.35}, "qed": {"source": 0.34, "target": 0.46, "change": 0.12}, "drd2": {"source": 0.06, "target": 0.48, "change": 0.42}, "bbbp": {"source": 0.52, "target": 0.83, "cha... | bbbp+plogp+qed | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | O=C(CCc1cc2ccccc2cn1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -21.6,
"target": -19.25,
"change": 2.35
},
"qed": {
"source": 0.34,
"target": 0.46,
"change": 0.12
},
"drd2": {
"source": 0.06,
"target": 0.48,
"change": 0.42
},
"bbbp": {
"source": 0.52,
"target": 0.83,
"change": 0.31
},
"mutageni... | 4 | train | seen | O=C(CCc1cc2ccccc2cn1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | bbbp+plogp+qed |
mumoinstruct:train:77e94a590ca4db97 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(NC(=O)CSc1nc2cc(S(N)(=O)=O)ccc2n1C)c1ccco1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CC(NC(=O)CSc1nc2ccccc2n1C)c1ccco1 </SMILES> | {"source_smiles": "CC(NC(=O)CSc1nc2cc(S(N)(=O)=O)ccc2n1C)c1ccco1", "properties": {"plogp": {"source": -0.03, "target": 1.23, "change": 1.26}, "qed": {"source": 0.62, "target": 0.73, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.4, "target": 0.84, "change": 0.44}, "mutageni... | bbbp+plogp+qed | CC(NC(=O)CSc1nc2cc(S(N)(=O)=O)ccc2n1C)c1ccco1 | CC(NC(=O)CSc1nc2ccccc2n1C)c1ccco1 | {
"plogp": {
"source": -0.03,
"target": 1.23,
"change": 1.26
},
"qed": {
"source": 0.62,
"target": 0.73,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.4,
"target": 0.84,
"change": 0.44
},
"mutagenicity": {
... | 4 | train | seen | CC(NC(=O)CSc1nc2ccccc2n1C)c1ccco1 | bbbp+plogp+qed |
mumoinstruct:train:fef2e63469068946 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH2+]C1(CO)CCC([NH+]2CC(C)CC(C)C2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> C[NH2+]C1(CO)CCC([NH+]2CC(C)CC(Cc3ccc(Cl)cc3)C2)C1 </SMILES> | {"source_smiles": "C[NH2+]C1(CO)CCC([NH+]2CC(C)CC(C)C2)C1", "properties": {"plogp": {"source": -6.16, "target": -3.81, "change": 2.35}, "qed": {"source": 0.59, "target": 0.72, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.06, "change": 0.05}, "bbbp": {"source": 0.35, "target": 0.57, "change": 0.22}, "mutagenici... | bbbp+plogp+qed | C[NH2+]C1(CO)CCC([NH+]2CC(C)CC(C)C2)C1 | C[NH2+]C1(CO)CCC([NH+]2CC(C)CC(Cc3ccc(Cl)cc3)C2)C1 | {
"plogp": {
"source": -6.16,
"target": -3.81,
"change": 2.35
},
"qed": {
"source": 0.59,
"target": 0.72,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0.06,
"change": 0.05
},
"bbbp": {
"source": 0.35,
"target": 0.57,
"change": 0.22
},
"mutagenic... | 2 | train | seen | C[NH2+]C1(CO)CCC([NH+]2CC(C)CC(Cc3ccc(Cl)cc3)C2)C1 | bbbp+plogp+qed |
mumoinstruct:train:2209748a5cc85780 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(C(=O)NNC(=O)c2ccncc2)cc1S(=O)(=O)N1CCOCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> Cc1ccc(C(=O)NCCC(C)C)cc1S(=O)(=O)N1CCOCC1 </SMILES> | {"source_smiles": "Cc1ccc(C(=O)NNC(=O)c2ccncc2)cc1S(=O)(=O)N1CCOCC1", "properties": {"plogp": {"source": -0.14, "target": 0.93, "change": 1.07}, "qed": {"source": 0.72, "target": 0.85, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.35, "target": 0.91, "change": 0.56}, "muta... | bbbp+plogp+qed | Cc1ccc(C(=O)NNC(=O)c2ccncc2)cc1S(=O)(=O)N1CCOCC1 | Cc1ccc(C(=O)NCCC(C)C)cc1S(=O)(=O)N1CCOCC1 | {
"plogp": {
"source": -0.14,
"target": 0.93,
"change": 1.07
},
"qed": {
"source": 0.72,
"target": 0.85,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.35,
"target": 0.91,
"change": 0.56
},
"mutagenicity": {
... | 5 | train | seen | Cc1ccc(C(=O)NCCC(C)C)cc1S(=O)(=O)N1CCOCC1 | bbbp+plogp+qed |
mumoinstruct:train:b15c236c18932ded | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c(Cl)cc1C(=O)[O-] </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QE... | <SMILES> O=C(Nc1ccccc1Cl)C1CCN(S(=O)(=O)c2cccs2)CC1 </SMILES> | {"source_smiles": "COc1cc(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c(Cl)cc1C(=O)[O-]", "properties": {"plogp": {"source": 0.25, "target": 2.15, "change": 1.9}, "qed": {"source": 0.71, "target": 0.88, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.49, "target": 0.97, "change": 0.48}... | bbbp+plogp+qed | COc1cc(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c(Cl)cc1C(=O)[O-] | O=C(Nc1ccccc1Cl)C1CCN(S(=O)(=O)c2cccs2)CC1 | {
"plogp": {
"source": 0.25,
"target": 2.15,
"change": 1.9
},
"qed": {
"source": 0.71,
"target": 0.88,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.49,
"target": 0.97,
"change": 0.48
},
"mutagenicity": {
... | 1 | train | seen | O=C(Nc1ccccc1Cl)C1CCN(S(=O)(=O)c2cccs2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:0a5ec58613eebfb5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NCCc1ccc(O)c2c1CC(=O)N2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contai... | <SMILES> CCCN(CCC)CCc1ccc(O)c2c1CC(=O)N2 </SMILES> | {"source_smiles": "NCCc1ccc(O)c2c1CC(=O)N2", "properties": {"plogp": {"source": -0.81, "target": 0.73, "change": 1.54}, "qed": {"source": 0.59, "target": 0.75, "change": 0.16}, "drd2": {"source": 0.21, "target": 0.97, "change": 0.76}, "bbbp": {"source": 0.71, "target": 0.96, "change": 0.25}, "mutagenicity": {"source": ... | bbbp+plogp+qed | NCCc1ccc(O)c2c1CC(=O)N2 | CCCN(CCC)CCc1ccc(O)c2c1CC(=O)N2 | {
"plogp": {
"source": -0.81,
"target": 0.73,
"change": 1.54
},
"qed": {
"source": 0.59,
"target": 0.75,
"change": 0.16
},
"drd2": {
"source": 0.21,
"target": 0.97,
"change": 0.76
},
"bbbp": {
"source": 0.71,
"target": 0.96,
"change": 0.25
},
"mutagenici... | 5 | train | seen | CCCN(CCC)CCc1ccc(O)c2c1CC(=O)N2 | bbbp+plogp+qed |
mumoinstruct:train:2d24484d3bd16754 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(CNC(=O)C2CC(=O)N(CC[NH+](C)C)C2)c(C)o1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> CCCC(C)N1CC(C(=O)NCc2cc(C)oc2C)CC1=O </SMILES> | {"source_smiles": "Cc1cc(CNC(=O)C2CC(=O)N(CC[NH+](C)C)C2)c(C)o1", "properties": {"plogp": {"source": -2.76, "target": 0.08, "change": 2.84}, "qed": {"source": 0.74, "target": 0.88, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.25, "target": 0.95, "change": 0.7}, "mutagenic... | bbbp+plogp+qed | Cc1cc(CNC(=O)C2CC(=O)N(CC[NH+](C)C)C2)c(C)o1 | CCCC(C)N1CC(C(=O)NCc2cc(C)oc2C)CC1=O | {
"plogp": {
"source": -2.76,
"target": 0.08,
"change": 2.84
},
"qed": {
"source": 0.74,
"target": 0.88,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.25,
"target": 0.95,
"change": 0.7
},
"mutagenicity": {
... | 5 | train | seen | CCCC(C)N1CC(C(=O)NCc2cc(C)oc2C)CC1=O | bbbp+plogp+qed |
mumoinstruct:train:c8e8b72a339d6a1b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=S(=O)(c1ccc(OCC(O)CN2CCc3ccccc3C2)cc1)N1CCOCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> COc1ccc(OCC(O)CN2CCc3ccccc3C2)cc1 </SMILES> | {"source_smiles": "O=S(=O)(c1ccc(OCC(O)CN2CCc3ccccc3C2)cc1)N1CCOCC1", "properties": {"plogp": {"source": -0.01, "target": 1.07, "change": 1.08}, "qed": {"source": 0.71, "target": 0.89, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.53, "target": 0.87, "change": 0.34}, "mu... | bbbp+plogp+qed | O=S(=O)(c1ccc(OCC(O)CN2CCc3ccccc3C2)cc1)N1CCOCC1 | COc1ccc(OCC(O)CN2CCc3ccccc3C2)cc1 | {
"plogp": {
"source": -0.01,
"target": 1.07,
"change": 1.08
},
"qed": {
"source": 0.71,
"target": 0.89,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.53,
"target": 0.87,
"change": 0.34
},
"mutagenicity"... | 1 | train | seen | COc1ccc(OCC(O)CN2CCc3ccccc3C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:11beaa246a18b8f9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC12CCC(=O)N1C(C(=O)NCCc1ccc(S(N)(=O)=O)cc1)CS2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CC12CCC(=O)N1C(C(=O)NCCc1ccc(F)cc1)CS2 </SMILES> | {"source_smiles": "CC12CCC(=O)N1C(C(=O)NCCc1ccc(S(N)(=O)=O)cc1)CS2", "properties": {"plogp": {"source": -1.38, "target": -0.2, "change": 1.18}, "qed": {"source": 0.77, "target": 0.92, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.49, "target": 0.98, "change": 0.49}, "mutag... | bbbp+plogp+qed | CC12CCC(=O)N1C(C(=O)NCCc1ccc(S(N)(=O)=O)cc1)CS2 | CC12CCC(=O)N1C(C(=O)NCCc1ccc(F)cc1)CS2 | {
"plogp": {
"source": -1.38,
"target": -0.2,
"change": 1.18
},
"qed": {
"source": 0.77,
"target": 0.92,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.49,
"target": 0.98,
"change": 0.49
},
"mutagenicity": {
... | 0 | train | seen | CC12CCC(=O)N1C(C(=O)NCCc1ccc(F)cc1)CS2 | bbbp+plogp+qed |
mumoinstruct:train:fd2bc3cf12c76bf9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+]1CCCC(C(=O)Nc2cccc(N3CCCNC3=O)c2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> CC1CCCC(C(=O)Nc2cccc(N3CCCNC3=O)c2)C1 </SMILES> | {"source_smiles": "C[NH+]1CCCC(C(=O)Nc2cccc(N3CCCNC3=O)c2)C1", "properties": {"plogp": {"source": -2.28, "target": 0.96, "change": 3.24}, "qed": {"source": 0.76, "target": 0.9, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.65, "target": 0.99, "change": 0.34}, "mutagenicity... | bbbp+plogp+qed | C[NH+]1CCCC(C(=O)Nc2cccc(N3CCCNC3=O)c2)C1 | CC1CCCC(C(=O)Nc2cccc(N3CCCNC3=O)c2)C1 | {
"plogp": {
"source": -2.28,
"target": 0.96,
"change": 3.24
},
"qed": {
"source": 0.76,
"target": 0.9,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.65,
"target": 0.99,
"change": 0.34
},
"mutagenicity": {
... | 4 | train | seen | CC1CCCC(C(=O)Nc2cccc(N3CCCNC3=O)c2)C1 | bbbp+plogp+qed |
mumoinstruct:train:cd035e025cb1ce8a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOc1ccc(Cl)cc1CNCCNCCO </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contai... | <SMILES> CCOc1ccc(Cl)cc1CNCCc1ccc(F)cc1 </SMILES> | {"source_smiles": "CCOc1ccc(Cl)cc1CNCCNCCO", "properties": {"plogp": {"source": 0.66, "target": 2.96, "change": 2.3}, "qed": {"source": 0.6, "target": 0.77, "change": 0.17}, "drd2": {"source": 0.03, "target": 0.26, "change": 0.23}, "bbbp": {"source": 0.5, "target": 0.93, "change": 0.43}, "mutagenicity": {"source": 0.23... | bbbp+plogp+qed | CCOc1ccc(Cl)cc1CNCCNCCO | CCOc1ccc(Cl)cc1CNCCc1ccc(F)cc1 | {
"plogp": {
"source": 0.66,
"target": 2.96,
"change": 2.3
},
"qed": {
"source": 0.6,
"target": 0.77,
"change": 0.17
},
"drd2": {
"source": 0.03,
"target": 0.26,
"change": 0.23
},
"bbbp": {
"source": 0.5,
"target": 0.93,
"change": 0.43
},
"mutagenicity":... | 1 | train | seen | CCOc1ccc(Cl)cc1CNCCc1ccc(F)cc1 | bbbp+plogp+qed |
mumoinstruct:train:dc22e3ba3d3662f1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccnc(Br)c1 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -19.77, "change": 1.83}, "qed": {"source": 0.34, "target": 0.53, "change": 0.19}, "drd2": {"source": 0.06, "target": 0.89, "change": 0.83}, "bbbp": {"source": 0.52, "target": 0.81, "cha... | bbbp+plogp+qed | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccnc(Br)c1 | {
"plogp": {
"source": -21.6,
"target": -19.77,
"change": 1.83
},
"qed": {
"source": 0.34,
"target": 0.53,
"change": 0.19
},
"drd2": {
"source": 0.06,
"target": 0.89,
"change": 0.83
},
"bbbp": {
"source": 0.52,
"target": 0.81,
"change": 0.29
},
"mutageni... | 4 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccnc(Br)c1 | bbbp+plogp+qed |
mumoinstruct:train:57cbbd3a96f412ec | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccc6[nH]c(=O)c(=O)[nH]c56)CC4)cccc3[nH]2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized lo... | <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccsc5)CC4)cccc3[nH]2)cc1 </SMILES> | {"source_smiles": "CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccc6[nH]c(=O)c(=O)[nH]c56)CC4)cccc3[nH]2)cc1", "properties": {"plogp": {"source": 1.92, "target": 3.35, "change": 1.43}, "qed": {"source": 0.31, "target": 0.44, "change": 0.13}, "drd2": {"source": 0.26, "target": 0.83, "change": 0.57}, "bbbp": {"source": 0.55, "target"... | bbbp+plogp+qed | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccc6[nH]c(=O)c(=O)[nH]c56)CC4)cccc3[nH]2)cc1 | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccsc5)CC4)cccc3[nH]2)cc1 | {
"plogp": {
"source": 1.92,
"target": 3.35,
"change": 1.43
},
"qed": {
"source": 0.31,
"target": 0.44,
"change": 0.13
},
"drd2": {
"source": 0.26,
"target": 0.83,
"change": 0.57
},
"bbbp": {
"source": 0.55,
"target": 0.94,
"change": 0.39
},
"mutagenicit... | 4 | train | seen | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccsc5)CC4)cccc3[nH]2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:e7e5534f5a0a9529 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(CCC[NH3+])C(=O)COc1ccc(C(N)=O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> CN(CC(F)(F)F)C(=O)COc1ccc(C(N)=O)cc1 </SMILES> | {"source_smiles": "CN(CCC[NH3+])C(=O)COc1ccc(C(N)=O)cc1", "properties": {"plogp": {"source": -1.48, "target": 0.47, "change": 1.95}, "qed": {"source": 0.68, "target": 0.88, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.62, "target": 0.98, "change": 0.36}, "mutagenicity": {"... | bbbp+plogp+qed | CN(CCC[NH3+])C(=O)COc1ccc(C(N)=O)cc1 | CN(CC(F)(F)F)C(=O)COc1ccc(C(N)=O)cc1 | {
"plogp": {
"source": -1.48,
"target": 0.47,
"change": 1.95
},
"qed": {
"source": 0.68,
"target": 0.88,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.62,
"target": 0.98,
"change": 0.36
},
"mutagenicity": {
... | 1 | train | seen | CN(CC(F)(F)F)C(=O)COc1ccc(C(N)=O)cc1 | bbbp+plogp+qed |
mumoinstruct:train:deb7fe53813e6cbe | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCNCC(O)C3)c(F)cc2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CC4CCCNC4C3)c(F)cc2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cn(C2CC2)c2cc(N3CCNCC(O)C3)c(F)cc2c1=O", "properties": {"plogp": {"source": -4.51, "target": -0.33, "change": 4.18}, "qed": {"source": 0.75, "target": 0.87, "change": 0.12}, "drd2": {"source": 0.04, "target": 0.06, "change": 0.02}, "bbbp": {"source": 0.15, "target": 0.56, "change": 0.41}, "mu... | bbbp+plogp+qed | O=C(O)c1cn(C2CC2)c2cc(N3CCNCC(O)C3)c(F)cc2c1=O | O=C(O)c1cn(C2CC2)c2cc(N3CC4CCCNC4C3)c(F)cc2c1=O | {
"plogp": {
"source": -4.51,
"target": -0.33,
"change": 4.18
},
"qed": {
"source": 0.75,
"target": 0.87,
"change": 0.12
},
"drd2": {
"source": 0.04,
"target": 0.06,
"change": 0.02
},
"bbbp": {
"source": 0.15,
"target": 0.56,
"change": 0.41
},
"mutagenic... | 5 | train | seen | O=C(O)c1cn(C2CC2)c2cc(N3CC4CCCNC4C3)c(F)cc2c1=O | bbbp+plogp+qed |
mumoinstruct:train:0346a8b67db5ebb4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Nc1nccc(-c2cc3c(n2CCO)CCNC3=O)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> CC(C)Cn1c(-c2ccnc(N)n2)cc2c1CCNC2=O </SMILES> | {"source_smiles": "Nc1nccc(-c2cc3c(n2CCO)CCNC3=O)n1", "properties": {"plogp": {"source": -1.49, "target": -0.3, "change": 1.19}, "qed": {"source": 0.72, "target": 0.89, "change": 0.17}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.69, "target": 0.94, "change": 0.25}, "mutagenicity": {"s... | bbbp+plogp+qed | Nc1nccc(-c2cc3c(n2CCO)CCNC3=O)n1 | CC(C)Cn1c(-c2ccnc(N)n2)cc2c1CCNC2=O | {
"plogp": {
"source": -1.49,
"target": -0.3,
"change": 1.19
},
"qed": {
"source": 0.72,
"target": 0.89,
"change": 0.17
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.69,
"target": 0.94,
"change": 0.25
},
"mutagenicity"... | 2 | train | seen | CC(C)Cn1c(-c2ccnc(N)n2)cc2c1CCNC2=O | bbbp+plogp+qed |
mumoinstruct:train:29fa7fc1f17b0f53 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC(C)NC(=O)c1ccc(NC(=O)C[NH+](C)C)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> CCC(C)NC(=O)c1ccc(NC(=O)COc2ccccc2)cc1 </SMILES> | {"source_smiles": "CCC(C)NC(=O)c1ccc(NC(=O)C[NH+](C)C)cc1", "properties": {"plogp": {"source": -1.47, "target": 1.93, "change": 3.4}, "qed": {"source": 0.7, "target": 0.82, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.59, "target": 0.88, "change": 0.29}, "mutagenicity": {... | bbbp+plogp+qed | CCC(C)NC(=O)c1ccc(NC(=O)C[NH+](C)C)cc1 | CCC(C)NC(=O)c1ccc(NC(=O)COc2ccccc2)cc1 | {
"plogp": {
"source": -1.47,
"target": 1.93,
"change": 3.4
},
"qed": {
"source": 0.7,
"target": 0.82,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.59,
"target": 0.88,
"change": 0.29
},
"mutagenicity": {
... | 5 | train | seen | CCC(C)NC(=O)c1ccc(NC(=O)COc2ccccc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:8da121faf69ab5d6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+]1CCCC(NC(=O)N2CCC([N+]3=CCCC3)C2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> CCC1CCC(NC(=O)N2CCC([N+]3=CCCC3)C2)CC1 </SMILES> | {"source_smiles": "C[NH+]1CCCC(NC(=O)N2CCC([N+]3=CCCC3)C2)C1", "properties": {"plogp": {"source": -4.86, "target": -0.53, "change": 4.33}, "qed": {"source": 0.65, "target": 0.8, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.32, "target": 0.94, "change": 0.62}, "mutagenicit... | bbbp+plogp+qed | C[NH+]1CCCC(NC(=O)N2CCC([N+]3=CCCC3)C2)C1 | CCC1CCC(NC(=O)N2CCC([N+]3=CCCC3)C2)CC1 | {
"plogp": {
"source": -4.86,
"target": -0.53,
"change": 4.33
},
"qed": {
"source": 0.65,
"target": 0.8,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.32,
"target": 0.94,
"change": 0.62
},
"mutagenicity": {
... | 1 | train | seen | CCC1CCC(NC(=O)N2CCC([N+]3=CCCC3)C2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:74c2bd0e8da7cb42 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc(CN2CNC(c3ccccc3)C2c2[nH]cc[nH+]2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> CC1C(c2ccccc2)NCN1Cc1ccc(S(N)(=O)=O)cc1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc(CN2CNC(c3ccccc3)C2c2[nH]cc[nH+]2)cc1", "properties": {"plogp": {"source": -1.86, "target": -0.36, "change": 1.5}, "qed": {"source": 0.62, "target": 0.9, "change": 0.28}, "drd2": {"source": 0.04, "target": 0.02, "change": -0.02}, "bbbp": {"source": 0.41, "target": 0.83, "change": 0.42}... | bbbp+plogp+qed | NS(=O)(=O)c1ccc(CN2CNC(c3ccccc3)C2c2[nH]cc[nH+]2)cc1 | CC1C(c2ccccc2)NCN1Cc1ccc(S(N)(=O)=O)cc1 | {
"plogp": {
"source": -1.86,
"target": -0.36,
"change": 1.5
},
"qed": {
"source": 0.62,
"target": 0.9,
"change": 0.28
},
"drd2": {
"source": 0.04,
"target": 0.02,
"change": -0.02
},
"bbbp": {
"source": 0.41,
"target": 0.83,
"change": 0.42
},
"mutagenici... | 5 | train | seen | CC1C(c2ccccc2)NCN1Cc1ccc(S(N)(=O)=O)cc1 | bbbp+plogp+qed |
mumoinstruct:train:985f21dce11df8ce | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CC(=O)NCC1CN(c2ccc(-n3ccnc3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -1.39, "target": -0.36, "change": 1.03}, "qed": {"source": 0.72, "target": 0.93, "change": 0.21}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.29, "target": 0.86, "change": 0.57}, "... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(-n3ccnc3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.39,
"target": -0.36,
"change": 1.03
},
"qed": {
"source": 0.72,
"target": 0.93,
"change": 0.21
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.29,
"target": 0.86,
"change": 0.57
},
"mutagenicity": {
... | 5 | train | seen | CC(=O)NCC1CN(c2ccc(-n3ccnc3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:fb36cdb2394668fd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH2+]C1CCCC([NH+]2CCCC2C)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only ... | <SMILES> CC1CCC[NH+]1C1CCCC([NH2+]c2ccccc2)C1 </SMILES> | {"source_smiles": "C[NH2+]C1CCCC([NH+]2CCCC2C)C1", "properties": {"plogp": {"source": -5.97, "target": -3.87, "change": 2.1}, "qed": {"source": 0.6, "target": 0.76, "change": 0.16}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.36, "target": 0.81, "change": 0.45}, "mutagenicity": {"sourc... | bbbp+plogp+qed | C[NH2+]C1CCCC([NH+]2CCCC2C)C1 | CC1CCC[NH+]1C1CCCC([NH2+]c2ccccc2)C1 | {
"plogp": {
"source": -5.97,
"target": -3.87,
"change": 2.1
},
"qed": {
"source": 0.6,
"target": 0.76,
"change": 0.16
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.36,
"target": 0.81,
"change": 0.45
},
"mutagenicity":... | 0 | train | seen | CC1CCC[NH+]1C1CCCC([NH2+]c2ccccc2)C1 | bbbp+plogp+qed |
mumoinstruct:train:51a56cf5c99ecc88 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(N2CC[S+]([O-])CC2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> CCc1ncnc(N2CCN(C3CC3)CC2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(N2CC[S+]([O-])CC2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -1.59, "target": -0.01, "change": 1.58}, "qed": {"source": 0.65, "target": 0.85, "change": 0.2}, "drd2": {"source": 0.02, "target": 0.65, "change": 0.63}, "bbbp": {"source": 0.62, "target": 0.91, "change": 0.29}, "mutage... | bbbp+plogp+qed | CCc1ncnc(N2CC[S+]([O-])CC2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(N2CCN(C3CC3)CC2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -1.59,
"target": -0.01,
"change": 1.58
},
"qed": {
"source": 0.65,
"target": 0.85,
"change": 0.2
},
"drd2": {
"source": 0.02,
"target": 0.65,
"change": 0.63
},
"bbbp": {
"source": 0.62,
"target": 0.91,
"change": 0.29
},
"mutagenici... | 5 | train | seen | CCc1ncnc(N2CCN(C3CC3)CC2)c1C#Cc1ccc(N)nc1 | bbbp+plogp+qed |
mumoinstruct:train:bcb7e92dd137f59a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1(C)N=C(N)N=C(N)N1c1ccc(C(=O)O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> CC1(C)N=C(N)N=C(N)N1c1ccc(-c2ccccc2)cc1 </SMILES> | {"source_smiles": "CC1(C)N=C(N)N=C(N)N1c1ccc(C(=O)O)cc1", "properties": {"plogp": {"source": -0.53, "target": 1.11, "change": 1.64}, "qed": {"source": 0.72, "target": 0.89, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.38, "target": 0.86, "change": 0.48}, "mutagenicity": {... | bbbp+plogp+qed | CC1(C)N=C(N)N=C(N)N1c1ccc(C(=O)O)cc1 | CC1(C)N=C(N)N=C(N)N1c1ccc(-c2ccccc2)cc1 | {
"plogp": {
"source": -0.53,
"target": 1.11,
"change": 1.64
},
"qed": {
"source": 0.72,
"target": 0.89,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.38,
"target": 0.86,
"change": 0.48
},
"mutagenicity": {
... | 0 | train | seen | CC1(C)N=C(N)N=C(N)N1c1ccc(-c2ccccc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:f19a5f276058c738 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+]1C2CCCC1CC(NC(=O)CCOc1cccc(C(N)=O)c1)C2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CSC1CCCC(NC(=O)CCOc2cccc(C(N)=O)c2)C1 </SMILES> | {"source_smiles": "C[NH+]1C2CCCC1CC(NC(=O)CCOc1cccc(C(N)=O)c1)C2", "properties": {"plogp": {"source": -3.29, "target": 0.12, "change": 3.41}, "qed": {"source": 0.69, "target": 0.8, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.4, "target": 0.91, "change": 0.51}, "mutagenic... | bbbp+plogp+qed | C[NH+]1C2CCCC1CC(NC(=O)CCOc1cccc(C(N)=O)c1)C2 | CSC1CCCC(NC(=O)CCOc2cccc(C(N)=O)c2)C1 | {
"plogp": {
"source": -3.29,
"target": 0.12,
"change": 3.41
},
"qed": {
"source": 0.69,
"target": 0.8,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.4,
"target": 0.91,
"change": 0.51
},
"mutagenicity": {
... | 5 | train | seen | CSC1CCCC(NC(=O)CCOc2cccc(C(N)=O)c2)C1 | bbbp+plogp+qed |
mumoinstruct:train:5a6f9f2a49c0b261 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC[NH+](CC(O)COc2ccccc2C[NH3+])CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> CN1CCC[NH+](CC(O)COc2ccccc2Cc2cccc(Br)c2)CC1 </SMILES> | {"source_smiles": "CN1CCC[NH+](CC(O)COc2ccccc2C[NH3+])CC1", "properties": {"plogp": {"source": -8.15, "target": -4.7, "change": 3.45}, "qed": {"source": 0.59, "target": 0.7, "change": 0.11}, "drd2": {"source": 0.02, "target": 0.32, "change": 0.3}, "bbbp": {"source": 0.19, "target": 0.4, "change": 0.21}, "mutagenicity":... | bbbp+plogp+qed | CN1CCC[NH+](CC(O)COc2ccccc2C[NH3+])CC1 | CN1CCC[NH+](CC(O)COc2ccccc2Cc2cccc(Br)c2)CC1 | {
"plogp": {
"source": -8.15,
"target": -4.7,
"change": 3.45
},
"qed": {
"source": 0.59,
"target": 0.7,
"change": 0.11
},
"drd2": {
"source": 0.02,
"target": 0.32,
"change": 0.3
},
"bbbp": {
"source": 0.19,
"target": 0.4,
"change": 0.21
},
"mutagenicity"... | 1 | train | seen | CN1CCC[NH+](CC(O)COc2ccccc2Cc2cccc(Br)c2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:f0aebcb95d257dd7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(NC(=O)NCC(O)c1ccc(F)cc1)c1cccc(-n2cccn2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> Cc1ccc(CNC(=O)NC(C)c2cccc(-n3cccn3)c2)cc1 </SMILES> | {"source_smiles": "CC(NC(=O)NCC(O)c1ccc(F)cc1)c1cccc(-n2cccn2)c1", "properties": {"plogp": {"source": 0.77, "target": 1.77, "change": 1.0}, "qed": {"source": 0.63, "target": 0.75, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.59, "target": 0.82, "change": 0.23}, "mutage... | bbbp+plogp+qed | CC(NC(=O)NCC(O)c1ccc(F)cc1)c1cccc(-n2cccn2)c1 | Cc1ccc(CNC(=O)NC(C)c2cccc(-n3cccn3)c2)cc1 | {
"plogp": {
"source": 0.77,
"target": 1.77,
"change": 1
},
"qed": {
"source": 0.63,
"target": 0.75,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.59,
"target": 0.82,
"change": 0.23
},
"mutagenicity": {... | 4 | train | seen | Cc1ccc(CNC(=O)NC(C)c2cccc(-n3cccn3)c2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:023c6c881be6e6de | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1noc(C2CCN(C(=O)NCc3cc[nH+]c(N4CC[NH+](C)CC4)c3)CC2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> Cc1noc(C2CCN(C(=O)NCc3ccccc3)CC2)n1 </SMILES> | {"source_smiles": "Cc1noc(C2CCN(C(=O)NCc3cc[nH+]c(N4CC[NH+](C)CC4)c3)CC2)n1", "properties": {"plogp": {"source": -3.18, "target": 1.34, "change": 4.52}, "qed": {"source": 0.73, "target": 0.94, "change": 0.21}, "drd2": {"source": 0.02, "target": 0.0, "change": -0.02}, "bbbp": {"source": 0.2, "target": 1.0, "change": 0.8... | bbbp+plogp+qed | Cc1noc(C2CCN(C(=O)NCc3cc[nH+]c(N4CC[NH+](C)CC4)c3)CC2)n1 | Cc1noc(C2CCN(C(=O)NCc3ccccc3)CC2)n1 | {
"plogp": {
"source": -3.18,
"target": 1.34,
"change": 4.52
},
"qed": {
"source": 0.73,
"target": 0.94,
"change": 0.21
},
"drd2": {
"source": 0.02,
"target": 0,
"change": -0.02
},
"bbbp": {
"source": 0.2,
"target": 1,
"change": 0.8
},
"mutagenicity": {
... | 2 | train | seen | Cc1noc(C2CCN(C(=O)NCc3ccccc3)CC2)n1 | bbbp+plogp+qed |
mumoinstruct:train:c50a7a6f2322e41e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CSc1ccnc(C(=O)[O-])c1)NCC1CCCO1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should... | <SMILES> O=C(CSc1ccc2c(c1)OCCO2)NCC1CCCO1 </SMILES> | {"source_smiles": "O=C(CSc1ccnc(C(=O)[O-])c1)NCC1CCCO1", "properties": {"plogp": {"source": -1.81, "target": 0.22, "change": 2.03}, "qed": {"source": 0.73, "target": 0.84, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.55, "target": 0.96, "change": 0.41}, "mutagenicity": {"... | bbbp+plogp+qed | O=C(CSc1ccnc(C(=O)[O-])c1)NCC1CCCO1 | O=C(CSc1ccc2c(c1)OCCO2)NCC1CCCO1 | {
"plogp": {
"source": -1.81,
"target": 0.22,
"change": 2.03
},
"qed": {
"source": 0.73,
"target": 0.84,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.55,
"target": 0.96,
"change": 0.41
},
"mutagenicity": {
... | 4 | train | seen | O=C(CSc1ccc2c(c1)OCCO2)NCC1CCCO1 | bbbp+plogp+qed |
mumoinstruct:train:ff1be95785fb49c7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1c(CCC(=O)NCC(=O)[O-])c(=O)oc2cc(O)ccc12 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> Cc1c(CCC(=O)NC2CC2)c(=O)oc2cc(O)ccc12 </SMILES> | {"source_smiles": "Cc1c(CCC(=O)NCC(=O)[O-])c(=O)oc2cc(O)ccc12", "properties": {"plogp": {"source": -1.39, "target": 0.88, "change": 2.27}, "qed": {"source": 0.73, "target": 0.84, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.55, "target": 0.76, "change": 0.21}, "mutageni... | bbbp+plogp+qed | Cc1c(CCC(=O)NCC(=O)[O-])c(=O)oc2cc(O)ccc12 | Cc1c(CCC(=O)NC2CC2)c(=O)oc2cc(O)ccc12 | {
"plogp": {
"source": -1.39,
"target": 0.88,
"change": 2.27
},
"qed": {
"source": 0.73,
"target": 0.84,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.55,
"target": 0.76,
"change": 0.21
},
"mutagenicity"... | 4 | train | seen | Cc1c(CCC(=O)NC2CC2)c(=O)oc2cc(O)ccc12 | bbbp+plogp+qed |
mumoinstruct:train:0dfacb28c5cf9762 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)N1N=C(c2ccc(-n3nc(C)n(N)c3=O)cc2)CC1c1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> CC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccccc1 </SMILES> | {"source_smiles": "CC(=O)N1N=C(c2ccc(-n3nc(C)n(N)c3=O)cc2)CC1c1ccccc1", "properties": {"plogp": {"source": -0.23, "target": 2.08, "change": 2.31}, "qed": {"source": 0.7, "target": 0.82, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.71, "target": 0.95, "change": 0.24}, "mut... | bbbp+plogp+qed | CC(=O)N1N=C(c2ccc(-n3nc(C)n(N)c3=O)cc2)CC1c1ccccc1 | CC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccccc1 | {
"plogp": {
"source": -0.23,
"target": 2.08,
"change": 2.31
},
"qed": {
"source": 0.7,
"target": 0.82,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.71,
"target": 0.95,
"change": 0.24
},
"mutagenicity": {
... | 5 | train | seen | CC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:d52f00580c7183d4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(Cc1ccc(OCC(=O)[O-])cc1)NCC(O)c1cccc(Cl)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> COc1cccc(CC(C)NCC(O)c2cccc(Cl)c2)c1 </SMILES> | {"source_smiles": "CC(Cc1ccc(OCC(=O)[O-])cc1)NCC(O)c1cccc(Cl)c1", "properties": {"plogp": {"source": -0.42, "target": 1.47, "change": 1.89}, "qed": {"source": 0.71, "target": 0.82, "change": 0.11}, "drd2": {"source": 0.04, "target": 0.24, "change": 0.2}, "bbbp": {"source": 0.19, "target": 0.54, "change": 0.35}, "mutage... | bbbp+plogp+qed | CC(Cc1ccc(OCC(=O)[O-])cc1)NCC(O)c1cccc(Cl)c1 | COc1cccc(CC(C)NCC(O)c2cccc(Cl)c2)c1 | {
"plogp": {
"source": -0.42,
"target": 1.47,
"change": 1.89
},
"qed": {
"source": 0.71,
"target": 0.82,
"change": 0.11
},
"drd2": {
"source": 0.04,
"target": 0.24,
"change": 0.2
},
"bbbp": {
"source": 0.19,
"target": 0.54,
"change": 0.35
},
"mutagenicit... | 1 | train | seen | COc1cccc(CC(C)NCC(O)c2cccc(Cl)c2)c1 | bbbp+plogp+qed |
mumoinstruct:train:e926eef9e9ba1315 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc3c(c2)CCN(C(=O)OCc2ccccc2)CC3)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> CC(=O)NCC1CN(c2ccc3c(c2)CCC3)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc3c(c2)CCN(C(=O)OCc2ccccc2)CC3)C(=O)O1", "properties": {"plogp": {"source": -2.74, "target": 0.02, "change": 2.76}, "qed": {"source": 0.78, "target": 0.91, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.74, "target": 0.99, "change": 0.2... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc3c(c2)CCN(C(=O)OCc2ccccc2)CC3)C(=O)O1 | CC(=O)NCC1CN(c2ccc3c(c2)CCC3)C(=O)O1 | {
"plogp": {
"source": -2.74,
"target": 0.02,
"change": 2.76
},
"qed": {
"source": 0.78,
"target": 0.91,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.74,
"target": 0.99,
"change": 0.25
},
"mutagenicity"... | 1 | train | seen | CC(=O)NCC1CN(c2ccc3c(c2)CCC3)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:8be1429e755a9c45 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+]1CCCC2(CC1)C[NH+]=C(N)N2c1ccccc1Cl </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> NC1=[NH+]CC2(CCCCCC2)N1c1ccccc1Cl </SMILES> | {"source_smiles": "C[NH+]1CCCC2(CC1)C[NH+]=C(N)N2c1ccccc1Cl", "properties": {"plogp": {"source": -8.85, "target": -4.67, "change": 4.18}, "qed": {"source": 0.62, "target": 0.82, "change": 0.2}, "drd2": {"source": 0.02, "target": 0.01, "change": -0.01}, "bbbp": {"source": 0.35, "target": 0.9, "change": 0.55}, "mutagenic... | bbbp+plogp+qed | C[NH+]1CCCC2(CC1)C[NH+]=C(N)N2c1ccccc1Cl | NC1=[NH+]CC2(CCCCCC2)N1c1ccccc1Cl | {
"plogp": {
"source": -8.85,
"target": -4.67,
"change": 4.18
},
"qed": {
"source": 0.62,
"target": 0.82,
"change": 0.2
},
"drd2": {
"source": 0.02,
"target": 0.01,
"change": -0.01
},
"bbbp": {
"source": 0.35,
"target": 0.9,
"change": 0.55
},
"mutagenici... | 2 | train | seen | NC1=[NH+]CC2(CCCCCC2)N1c1ccccc1Cl | bbbp+plogp+qed |
mumoinstruct:train:aca2f99a7be39f8e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CCC1=c2ccccc2=[NH+]C1)N1CCN(C(=O)CCC2=c3ccccc3=[NH+]C2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> O=C(CCC1=c2ccccc2=[NH+]C1)N1CCN(CCOc2ccccc2)CC1 </SMILES> | {"source_smiles": "O=C(CCC1=c2ccccc2=[NH+]C1)N1CCN(C(=O)CCC2=c3ccccc3=[NH+]C2)CC1", "properties": {"plogp": {"source": -5.16, "target": -1.72, "change": 3.44}, "qed": {"source": 0.5, "target": 0.71, "change": 0.21}, "drd2": {"source": 0.03, "target": 0.31, "change": 0.28}, "bbbp": {"source": 0.58, "target": 0.9, "chang... | bbbp+plogp+qed | O=C(CCC1=c2ccccc2=[NH+]C1)N1CCN(C(=O)CCC2=c3ccccc3=[NH+]C2)CC1 | O=C(CCC1=c2ccccc2=[NH+]C1)N1CCN(CCOc2ccccc2)CC1 | {
"plogp": {
"source": -5.16,
"target": -1.72,
"change": 3.44
},
"qed": {
"source": 0.5,
"target": 0.71,
"change": 0.21
},
"drd2": {
"source": 0.03,
"target": 0.31,
"change": 0.28
},
"bbbp": {
"source": 0.58,
"target": 0.9,
"change": 0.32
},
"mutagenicit... | 1 | train | seen | O=C(CCC1=c2ccccc2=[NH+]C1)N1CCN(CCOc2ccccc2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:ddfdb986d9d2e6a6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(NC(=O)NCCC[NH+]2CCCCC2)cc1S(C)(=O)=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> Cc1ccc(NC(=O)NCCC(C)C)cc1S(C)(=O)=O </SMILES> | {"source_smiles": "Cc1ccc(NC(=O)NCCC[NH+]2CCCCC2)cc1S(C)(=O)=O", "properties": {"plogp": {"source": -1.26, "target": 1.53, "change": 2.79}, "qed": {"source": 0.67, "target": 0.88, "change": 0.21}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.63, "target": 0.96, "change": 0.33}, "mutagenic... | bbbp+plogp+qed | Cc1ccc(NC(=O)NCCC[NH+]2CCCCC2)cc1S(C)(=O)=O | Cc1ccc(NC(=O)NCCC(C)C)cc1S(C)(=O)=O | {
"plogp": {
"source": -1.26,
"target": 1.53,
"change": 2.79
},
"qed": {
"source": 0.67,
"target": 0.88,
"change": 0.21
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.63,
"target": 0.96,
"change": 0.33
},
"mutagenicity": {
... | 0 | train | seen | Cc1ccc(NC(=O)NCCC(C)C)cc1S(C)(=O)=O | bbbp+plogp+qed |
mumoinstruct:train:fafc8c1a15b7b014 | 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(N3CC(N)C(O)C3)nc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCOCC3)nc21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(N)C(O)C3)nc21", "properties": {"plogp": {"source": -2.2, "target": -0.04, "change": 2.16}, "qed": {"source": 0.71, "target": 0.91, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.13, "target": 0.46, "change": 0.33}, "mutagen... | bbbp+plogp+qed | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(N)C(O)C3)nc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCOCC3)nc21 | {
"plogp": {
"source": -2.2,
"target": -0.04,
"change": 2.16
},
"qed": {
"source": 0.71,
"target": 0.91,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.13,
"target": 0.46,
"change": 0.33
},
"mutagenicity": {
... | 2 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCOCC3)nc21 | bbbp+plogp+qed |
mumoinstruct:train:edd7c67a4cf9fca7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)C1CCC(NS(=O)(=O)c2cc3oc(=O)[nH]c3cc2Cl)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> O=c1[nH]c2cc(Cl)c(S(=O)(=O)NC3CCCC3)cc2o1 </SMILES> | {"source_smiles": "C[NH+](C)C1CCC(NS(=O)(=O)c2cc3oc(=O)[nH]c3cc2Cl)C1", "properties": {"plogp": {"source": -2.98, "target": 0.52, "change": 3.5}, "qed": {"source": 0.72, "target": 0.91, "change": 0.19}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.14, "target": 0.58, "change": 0.44}, "... | bbbp+plogp+qed | C[NH+](C)C1CCC(NS(=O)(=O)c2cc3oc(=O)[nH]c3cc2Cl)C1 | O=c1[nH]c2cc(Cl)c(S(=O)(=O)NC3CCCC3)cc2o1 | {
"plogp": {
"source": -2.98,
"target": 0.52,
"change": 3.5
},
"qed": {
"source": 0.72,
"target": 0.91,
"change": 0.19
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.14,
"target": 0.58,
"change": 0.44
},
"mutagenicity"... | 4 | train | seen | O=c1[nH]c2cc(Cl)c(S(=O)(=O)NC3CCCC3)cc2o1 | bbbp+plogp+qed |
mumoinstruct:train:b2904c58b2ac630b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)CCCNC(=O)C(=NO)c1csc(N)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> CCCNC(=O)C(=NO)c1csc(N)n1 </SMILES> | {"source_smiles": "C[NH+](C)CCCNC(=O)C(=NO)c1csc(N)n1", "properties": {"plogp": {"source": -3.47, "target": -0.76, "change": 2.71}, "qed": {"source": 0.22, "target": 0.39, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.32, "target": 0.84, "change": 0.52}, "mutagenicity": {"... | bbbp+plogp+qed | C[NH+](C)CCCNC(=O)C(=NO)c1csc(N)n1 | CCCNC(=O)C(=NO)c1csc(N)n1 | {
"plogp": {
"source": -3.47,
"target": -0.76,
"change": 2.71
},
"qed": {
"source": 0.22,
"target": 0.39,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.32,
"target": 0.84,
"change": 0.52
},
"mutagenicity": {
... | 1 | train | seen | CCCNC(=O)C(=NO)c1csc(N)n1 | bbbp+plogp+qed |
mumoinstruct:train:a14a951cdb7a9cb4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCC(=CC(=O)[O-])CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> CC(=O)NCC1CN(c2ccc(-n3ccc(C)n3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCC(=CC(=O)[O-])CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -1.6, "target": -0.17, "change": 1.43}, "qed": {"source": 0.74, "target": 0.93, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.66, "target": 0.89, "change": 0.23}... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCC(=CC(=O)[O-])CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(-n3ccc(C)n3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.6,
"target": -0.17,
"change": 1.43
},
"qed": {
"source": 0.74,
"target": 0.93,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.66,
"target": 0.89,
"change": 0.23
},
"mutagenicity": {
... | 1 | train | seen | CC(=O)NCC1CN(c2ccc(-n3ccc(C)n3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:7c47f847f8c7406b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC(C)NC(=O)c1cccc(CNC(=O)C[NH+]2CCCCC2C)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> CCC(C)NC(=O)c1cccc(CNC(=O)N2CCCCC2C)c1 </SMILES> | {"source_smiles": "CCC(C)NC(=O)c1cccc(CNC(=O)C[NH+]2CCCCC2C)c1", "properties": {"plogp": {"source": -1.79, "target": 1.18, "change": 2.97}, "qed": {"source": 0.7, "target": 0.87, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.55, "target": 0.98, "change": 0.43}, "mutagenici... | bbbp+plogp+qed | CCC(C)NC(=O)c1cccc(CNC(=O)C[NH+]2CCCCC2C)c1 | CCC(C)NC(=O)c1cccc(CNC(=O)N2CCCCC2C)c1 | {
"plogp": {
"source": -1.79,
"target": 1.18,
"change": 2.97
},
"qed": {
"source": 0.7,
"target": 0.87,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.55,
"target": 0.98,
"change": 0.43
},
"mutagenicity": {
... | 1 | train | seen | CCC(C)NC(=O)c1cccc(CNC(=O)N2CCCCC2C)c1 | bbbp+plogp+qed |
mumoinstruct:train:42d9ef095279a47b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Nc1nc(-c2ccncc2)cs1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain a ... | <SMILES> Nc1nc(-c2ccc(C(F)(F)F)cc2)cs1 </SMILES> | {"source_smiles": "Nc1nc(-c2ccncc2)cs1", "properties": {"plogp": {"source": 0.86, "target": 2.1, "change": 1.24}, "qed": {"source": 0.72, "target": 0.83, "change": 0.11}, "drd2": {"source": 0.06, "target": 0.0, "change": -0.06}, "bbbp": {"source": 0.65, "target": 0.96, "change": 0.31}, "mutagenicity": {"source": 0.48, ... | bbbp+plogp+qed | Nc1nc(-c2ccncc2)cs1 | Nc1nc(-c2ccc(C(F)(F)F)cc2)cs1 | {
"plogp": {
"source": 0.86,
"target": 2.1,
"change": 1.24
},
"qed": {
"source": 0.72,
"target": 0.83,
"change": 0.11
},
"drd2": {
"source": 0.06,
"target": 0,
"change": -0.06
},
"bbbp": {
"source": 0.65,
"target": 0.96,
"change": 0.31
},
"mutagenicity":... | 0 | train | seen | Nc1nc(-c2ccc(C(F)(F)F)cc2)cs1 | bbbp+plogp+qed |
mumoinstruct:train:1b8bf88a8593b6af | 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> NCc1ccc2[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": -19.51, "change": 9.3}, "qed": {"source": 0.26, "target": 0.5, "change": 0.24}, "drd2": {"source": 0.04, "target": 0.95, "change": 0.91}, "bbbp": {"source": 0.57... | bbbp+plogp+qed | Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 | NCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -28.81,
"target": -19.51,
"change": 9.3
},
"qed": {
"source": 0.26,
"target": 0.5,
"change": 0.24
},
"drd2": {
"source": 0.04,
"target": 0.95,
"change": 0.91
},
"bbbp": {
"source": 0.57,
"target": 0.91,
"change": 0.34
},
"mutagenic... | 2 | train | seen | NCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | bbbp+plogp+qed |
mumoinstruct:train:8b187a656ff996bc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(O)c2c(c1C)C(=O)N(c1ccc3[nH]ncc3c1)C2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> COc1cc(O)c2c(c1C)C(=O)N(c1ccc(Cl)c(Cl)c1)C2 </SMILES> | {"source_smiles": "COc1cc(O)c2c(c1C)C(=O)N(c1ccc3[nH]ncc3c1)C2", "properties": {"plogp": {"source": 0.76, "target": 2.06, "change": 1.3}, "qed": {"source": 0.76, "target": 0.89, "change": 0.13}, "drd2": {"source": 0.03, "target": 0.08, "change": 0.05}, "bbbp": {"source": 0.67, "target": 0.88, "change": 0.21}, "mutageni... | bbbp+plogp+qed | COc1cc(O)c2c(c1C)C(=O)N(c1ccc3[nH]ncc3c1)C2 | COc1cc(O)c2c(c1C)C(=O)N(c1ccc(Cl)c(Cl)c1)C2 | {
"plogp": {
"source": 0.76,
"target": 2.06,
"change": 1.3
},
"qed": {
"source": 0.76,
"target": 0.89,
"change": 0.13
},
"drd2": {
"source": 0.03,
"target": 0.08,
"change": 0.05
},
"bbbp": {
"source": 0.67,
"target": 0.88,
"change": 0.21
},
"mutagenicity... | 4 | train | seen | COc1cc(O)c2c(c1C)C(=O)N(c1ccc(Cl)c(Cl)c1)C2 | bbbp+plogp+qed |
mumoinstruct:train:c2659c5d3592b0d6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(S(=O)(=O)NC(=O)Nc2cccc(S(N)(=O)=O)c2)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)Nc2cc(F)cc(F)c2)cc1 </SMILES> | {"source_smiles": "Cc1ccc(S(=O)(=O)NC(=O)Nc2cccc(S(N)(=O)=O)c2)cc1", "properties": {"plogp": {"source": 0.61, "target": 1.75, "change": 1.14}, "qed": {"source": 0.74, "target": 0.91, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.42, "target": 0.73, "change": 0.31}, "mutage... | bbbp+plogp+qed | Cc1ccc(S(=O)(=O)NC(=O)Nc2cccc(S(N)(=O)=O)c2)cc1 | Cc1ccc(S(=O)(=O)NC(=O)Nc2cc(F)cc(F)c2)cc1 | {
"plogp": {
"source": 0.61,
"target": 1.75,
"change": 1.14
},
"qed": {
"source": 0.74,
"target": 0.91,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.42,
"target": 0.73,
"change": 0.31
},
"mutagenicity": {
... | 1 | train | seen | Cc1ccc(S(=O)(=O)NC(=O)Nc2cc(F)cc(F)c2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:bca743e719589a14 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1[nH]ncc1CCCNC(=O)c1cnc(C2CCCO2)s1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> Cc1cccc(C)c1CCNC(=O)c1cnc(C2CCCO2)s1 </SMILES> | {"source_smiles": "Cc1[nH]ncc1CCCNC(=O)c1cnc(C2CCCO2)s1", "properties": {"plogp": {"source": -0.07, "target": 1.04, "change": 1.11}, "qed": {"source": 0.8, "target": 0.91, "change": 0.11}, "drd2": {"source": 0.02, "target": 0.01, "change": -0.01}, "bbbp": {"source": 0.7, "target": 0.95, "change": 0.25}, "mutagenicity":... | bbbp+plogp+qed | Cc1[nH]ncc1CCCNC(=O)c1cnc(C2CCCO2)s1 | Cc1cccc(C)c1CCNC(=O)c1cnc(C2CCCO2)s1 | {
"plogp": {
"source": -0.07,
"target": 1.04,
"change": 1.11
},
"qed": {
"source": 0.8,
"target": 0.91,
"change": 0.11
},
"drd2": {
"source": 0.02,
"target": 0.01,
"change": -0.01
},
"bbbp": {
"source": 0.7,
"target": 0.95,
"change": 0.25
},
"mutagenicit... | 0 | train | seen | Cc1cccc(C)c1CCNC(=O)c1cnc(C2CCCO2)s1 | bbbp+plogp+qed |
mumoinstruct:train:2c43621951c050a1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1cc[nH+]c1C1(C)CCCCC[NH2+]1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only ... | <SMILES> Cc1ccc(-n2cc[nH+]c2C2(C)CCCCC[NH2+]2)cc1 </SMILES> | {"source_smiles": "Cn1cc[nH+]c1C1(C)CCCCC[NH2+]1", "properties": {"plogp": {"source": -7.99, "target": -5.49, "change": 2.5}, "qed": {"source": 0.66, "target": 0.87, "change": 0.21}, "drd2": {"source": 0.03, "target": 0.01, "change": -0.02}, "bbbp": {"source": 0.25, "target": 0.55, "change": 0.3}, "mutagenicity": {"sou... | bbbp+plogp+qed | Cn1cc[nH+]c1C1(C)CCCCC[NH2+]1 | Cc1ccc(-n2cc[nH+]c2C2(C)CCCCC[NH2+]2)cc1 | {
"plogp": {
"source": -7.99,
"target": -5.49,
"change": 2.5
},
"qed": {
"source": 0.66,
"target": 0.87,
"change": 0.21
},
"drd2": {
"source": 0.03,
"target": 0.01,
"change": -0.02
},
"bbbp": {
"source": 0.25,
"target": 0.55,
"change": 0.3
},
"mutagenici... | 2 | train | seen | Cc1ccc(-n2cc[nH+]c2C2(C)CCCCC[NH2+]2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:8be1429e755a9c45 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+]1CCCC2(CC1)C[NH+]=C(N)N2c1ccccc1Cl </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> NC1=[NH+]CC2(CCCCCCC2)N1c1ccccc1Cl </SMILES> | {"source_smiles": "C[NH+]1CCCC2(CC1)C[NH+]=C(N)N2c1ccccc1Cl", "properties": {"plogp": {"source": -8.85, "target": -7.82, "change": 1.03}, "qed": {"source": 0.62, "target": 0.83, "change": 0.21}, "drd2": {"source": 0.02, "target": 0.01, "change": -0.01}, "bbbp": {"source": 0.35, "target": 0.89, "change": 0.54}, "mutagen... | bbbp+plogp+qed | C[NH+]1CCCC2(CC1)C[NH+]=C(N)N2c1ccccc1Cl | NC1=[NH+]CC2(CCCCCCC2)N1c1ccccc1Cl | {
"plogp": {
"source": -8.85,
"target": -7.82,
"change": 1.03
},
"qed": {
"source": 0.62,
"target": 0.83,
"change": 0.21
},
"drd2": {
"source": 0.02,
"target": 0.01,
"change": -0.01
},
"bbbp": {
"source": 0.35,
"target": 0.89,
"change": 0.54
},
"mutageni... | 2 | train | seen | NC1=[NH+]CC2(CCCCCCC2)N1c1ccccc1Cl | bbbp+plogp+qed |
mumoinstruct:train:d2f5bc9b9e5c678b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccc(Cl)cc1 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -19.1, "change": 2.5}, "qed": {"source": 0.34, "target": 0.62, "change": 0.28}, "drd2": {"source": 0.06, "target": 0.95, "change": 0.89}, "bbbp": {"source": 0.52, "target": 0.81, "chang... | bbbp+plogp+qed | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccc(Cl)cc1 | {
"plogp": {
"source": -21.6,
"target": -19.1,
"change": 2.5
},
"qed": {
"source": 0.34,
"target": 0.62,
"change": 0.28
},
"drd2": {
"source": 0.06,
"target": 0.95,
"change": 0.89
},
"bbbp": {
"source": 0.52,
"target": 0.81,
"change": 0.29
},
"mutagenici... | 1 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccc(Cl)cc1 | bbbp+plogp+qed |
mumoinstruct:train:fbe73efc19aa15ea | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)CC(C)(C)CNC(=O)NCC(=O)[O-] </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should... | <SMILES> CC(C)(C)CNC(=O)NCC(=O)[O-] </SMILES> | {"source_smiles": "C[NH+](C)CC(C)(C)CNC(=O)NCC(=O)[O-]", "properties": {"plogp": {"source": -4.93, "target": -2.1, "change": 2.83}, "qed": {"source": 0.46, "target": 0.6, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.19, "target": 0.92, "change": 0.73}, "mutagenicity": {"s... | bbbp+plogp+qed | C[NH+](C)CC(C)(C)CNC(=O)NCC(=O)[O-] | CC(C)(C)CNC(=O)NCC(=O)[O-] | {
"plogp": {
"source": -4.93,
"target": -2.1,
"change": 2.83
},
"qed": {
"source": 0.46,
"target": 0.6,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.19,
"target": 0.92,
"change": 0.73
},
"mutagenicity": {
... | 4 | train | seen | CC(C)(C)CNC(=O)NCC(=O)[O-] | bbbp+plogp+qed |
mumoinstruct:train:06ce64e3c5ed6ff2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(C)c(OCCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> Cc1ccc(C)c(OCCC(=O)NCCc2ccc(F)cc2)c1 </SMILES> | {"source_smiles": "Cc1ccc(C)c(OCCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)c1", "properties": {"plogp": {"source": 1.22, "target": 2.48, "change": 1.26}, "qed": {"source": 0.74, "target": 0.85, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.69, "target": 0.94, "change": 0.25}, "mutageni... | bbbp+plogp+qed | Cc1ccc(C)c(OCCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)c1 | Cc1ccc(C)c(OCCC(=O)NCCc2ccc(F)cc2)c1 | {
"plogp": {
"source": 1.22,
"target": 2.48,
"change": 1.26
},
"qed": {
"source": 0.74,
"target": 0.85,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.69,
"target": 0.94,
"change": 0.25
},
"mutagenicity": {
... | 0 | train | seen | Cc1ccc(C)c(OCCC(=O)NCCc2ccc(F)cc2)c1 | bbbp+plogp+qed |
mumoinstruct:train:b32e9c539804ec20 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)C(CO)NCc1nc(-c2cccc(S(=O)(=O)N(C)C)c2)ccc1F </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> CC(C)C(CO)NCc1nc(-c2cccc(Cl)c2)ccc1F </SMILES> | {"source_smiles": "CC(C)C(CO)NCc1nc(-c2cccc(S(=O)(=O)N(C)C)c2)ccc1F", "properties": {"plogp": {"source": 0.15, "target": 1.32, "change": 1.17}, "qed": {"source": 0.72, "target": 0.85, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.54, "target": 0.84, "change": 0.3}, "mutage... | bbbp+plogp+qed | CC(C)C(CO)NCc1nc(-c2cccc(S(=O)(=O)N(C)C)c2)ccc1F | CC(C)C(CO)NCc1nc(-c2cccc(Cl)c2)ccc1F | {
"plogp": {
"source": 0.15,
"target": 1.32,
"change": 1.17
},
"qed": {
"source": 0.72,
"target": 0.85,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.54,
"target": 0.84,
"change": 0.3
},
"mutagenicity": {
... | 0 | train | seen | CC(C)C(CO)NCc1nc(-c2cccc(Cl)c2)ccc1F | bbbp+plogp+qed |
mumoinstruct:train:6a85a346460463b8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cccc(OCC(O)CN2CCN(CCO)CC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> COc1cccc(OCC(O)CN2CCC(C)CC2)c1 </SMILES> | {"source_smiles": "COc1cccc(OCC(O)CN2CCN(CCO)CC2)c1", "properties": {"plogp": {"source": -0.74, "target": 0.83, "change": 1.57}, "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": 0.94, "change": 0.35}, "mutagenicity": {"sou... | bbbp+plogp+qed | COc1cccc(OCC(O)CN2CCN(CCO)CC2)c1 | COc1cccc(OCC(O)CN2CCC(C)CC2)c1 | {
"plogp": {
"source": -0.74,
"target": 0.83,
"change": 1.57
},
"qed": {
"source": 0.71,
"target": 0.87,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.59,
"target": 0.94,
"change": 0.35
},
"mutagenicity": {
... | 2 | train | seen | COc1cccc(OCC(O)CN2CCC(C)CC2)c1 | bbbp+plogp+qed |
mumoinstruct:train:7a1214001c8a4905 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CSC1CCCC(NC(=O)C2CC(=O)N(CC[NH+](C)C)C2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> CCCN1CC(C(=O)NC2CCCC(SC)C2)CC1=O </SMILES> | {"source_smiles": "CSC1CCCC(NC(=O)C2CC(=O)N(CC[NH+](C)C)C2)C1", "properties": {"plogp": {"source": -3.36, "target": -0.63, "change": 2.73}, "qed": {"source": 0.71, "target": 0.84, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.42, "target": 0.97, "change": 0.55}, "mutagenic... | bbbp+plogp+qed | CSC1CCCC(NC(=O)C2CC(=O)N(CC[NH+](C)C)C2)C1 | CCCN1CC(C(=O)NC2CCCC(SC)C2)CC1=O | {
"plogp": {
"source": -3.36,
"target": -0.63,
"change": 2.73
},
"qed": {
"source": 0.71,
"target": 0.84,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.42,
"target": 0.97,
"change": 0.55
},
"mutagenicity": {
... | 0 | train | seen | CCCN1CC(C(=O)NC2CCCC(SC)C2)CC1=O | bbbp+plogp+qed |
mumoinstruct:train:32314fa2d97bc326 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1nc(-c2cccc(NC(=O)NC(C)Cn3cc[nH+]c3)c2)oc1C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> COCC(C)NC(=O)Nc1cccc(-c2nc(C)c(C)o2)c1 </SMILES> | {"source_smiles": "Cc1nc(-c2cccc(NC(=O)NC(C)Cn3cc[nH+]c3)c2)oc1C", "properties": {"plogp": {"source": -0.36, "target": 1.15, "change": 1.51}, "qed": {"source": 0.75, "target": 0.89, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.58, "target": 0.95, "change": 0.37}, "mutagen... | bbbp+plogp+qed | Cc1nc(-c2cccc(NC(=O)NC(C)Cn3cc[nH+]c3)c2)oc1C | COCC(C)NC(=O)Nc1cccc(-c2nc(C)c(C)o2)c1 | {
"plogp": {
"source": -0.36,
"target": 1.15,
"change": 1.51
},
"qed": {
"source": 0.75,
"target": 0.89,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.58,
"target": 0.95,
"change": 0.37
},
"mutagenicity": {
... | 4 | train | seen | COCC(C)NC(=O)Nc1cccc(-c2nc(C)c(C)o2)c1 | bbbp+plogp+qed |
mumoinstruct:train:922ffee230cf9cf7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(C(=O)NCCN2CCOCC2)c(=O)[nH]1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> Cc1ccc(C(=O)NCCN2CCOCC2)c(Cl)c1 </SMILES> | {"source_smiles": "Cc1ccc(C(=O)NCCN2CCOCC2)c(=O)[nH]1", "properties": {"plogp": {"source": -0.65, "target": 1.11, "change": 1.76}, "qed": {"source": 0.79, "target": 0.91, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.74, "target": 0.97, "change": 0.23}, "mutagenicity": {"s... | bbbp+plogp+qed | Cc1ccc(C(=O)NCCN2CCOCC2)c(=O)[nH]1 | Cc1ccc(C(=O)NCCN2CCOCC2)c(Cl)c1 | {
"plogp": {
"source": -0.65,
"target": 1.11,
"change": 1.76
},
"qed": {
"source": 0.79,
"target": 0.91,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.74,
"target": 0.97,
"change": 0.23
},
"mutagenicity": {
... | 2 | train | seen | Cc1ccc(C(=O)NCCN2CCOCC2)c(Cl)c1 | bbbp+plogp+qed |
mumoinstruct:train:35ff7ea57b24ec08 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(Oc1ccc(C(=O)[O-])cc1)C(=O)N(C)C1CCS(=O)(=O)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> CC(Oc1ccc(F)cc1)C(=O)N(C)C1CCS(=O)(=O)C1 </SMILES> | {"source_smiles": "CC(Oc1ccc(C(=O)[O-])cc1)C(=O)N(C)C1CCS(=O)(=O)C1", "properties": {"plogp": {"source": -2.32, "target": -0.51, "change": 1.81}, "qed": {"source": 0.71, "target": 0.84, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.54, "target": 0.98, "change": 0.44}, "mut... | bbbp+plogp+qed | CC(Oc1ccc(C(=O)[O-])cc1)C(=O)N(C)C1CCS(=O)(=O)C1 | CC(Oc1ccc(F)cc1)C(=O)N(C)C1CCS(=O)(=O)C1 | {
"plogp": {
"source": -2.32,
"target": -0.51,
"change": 1.81
},
"qed": {
"source": 0.71,
"target": 0.84,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.54,
"target": 0.98,
"change": 0.44
},
"mutagenicity": {
... | 5 | train | seen | CC(Oc1ccc(F)cc1)C(=O)N(C)C1CCS(=O)(=O)C1 | bbbp+plogp+qed |
mumoinstruct:train:82b05f89d6bd192f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cnnc1CNC(=O)N1CC[NH+](CC2CC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> CCn1cnnc1CNC(=O)N1CCC(C)CC1 </SMILES> | {"source_smiles": "CCn1cnnc1CNC(=O)N1CC[NH+](CC2CC2)CC1", "properties": {"plogp": {"source": -3.13, "target": 0.12, "change": 3.25}, "qed": {"source": 0.74, "target": 0.88, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.43, "target": 0.99, "change": 0.56}, "mutagenicity"... | bbbp+plogp+qed | CCn1cnnc1CNC(=O)N1CC[NH+](CC2CC2)CC1 | CCn1cnnc1CNC(=O)N1CCC(C)CC1 | {
"plogp": {
"source": -3.13,
"target": 0.12,
"change": 3.25
},
"qed": {
"source": 0.74,
"target": 0.88,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.43,
"target": 0.99,
"change": 0.56
},
"mutagenicity... | 5 | train | seen | CCn1cnnc1CNC(=O)N1CCC(C)CC1 | bbbp+plogp+qed |
mumoinstruct:train:a97385daa0e7abbf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+](C)CC1CN(C(=O)c2nc3ccccc3n(C)c2=O)CC1CO </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> CCC(C)(C)C1CN(C(=O)c2nc3ccccc3n(C)c2=O)CC1CO </SMILES> | {"source_smiles": "CC[NH+](C)CC1CN(C(=O)c2nc3ccccc3n(C)c2=O)CC1CO", "properties": {"plogp": {"source": -3.53, "target": -0.64, "change": 2.89}, "qed": {"source": 0.73, "target": 0.91, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.43, "target": 0.97, "change": 0.54}, "mutag... | bbbp+plogp+qed | CC[NH+](C)CC1CN(C(=O)c2nc3ccccc3n(C)c2=O)CC1CO | CCC(C)(C)C1CN(C(=O)c2nc3ccccc3n(C)c2=O)CC1CO | {
"plogp": {
"source": -3.53,
"target": -0.64,
"change": 2.89
},
"qed": {
"source": 0.73,
"target": 0.91,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.43,
"target": 0.97,
"change": 0.54
},
"mutagenicity": {
... | 2 | train | seen | CCC(C)(C)C1CN(C(=O)c2nc3ccccc3n(C)c2=O)CC1CO | bbbp+plogp+qed |
mumoinstruct:train:83570f745cba98e3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCN(CCO)C(=O)c1cn(C2C[NH2+]C2)nn1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should o... | <SMILES> CCCCN(CC)C(=O)c1cn(C2C[NH2+]C2)nn1 </SMILES> | {"source_smiles": "CCN(CCO)C(=O)c1cn(C2C[NH2+]C2)nn1", "properties": {"plogp": {"source": -3.73, "target": -2.26, "change": 1.47}, "qed": {"source": 0.61, "target": 0.75, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.26, "target": 0.79, "change": 0.53}, "mutagenicity": {"s... | bbbp+plogp+qed | CCN(CCO)C(=O)c1cn(C2C[NH2+]C2)nn1 | CCCCN(CC)C(=O)c1cn(C2C[NH2+]C2)nn1 | {
"plogp": {
"source": -3.73,
"target": -2.26,
"change": 1.47
},
"qed": {
"source": 0.61,
"target": 0.75,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.26,
"target": 0.79,
"change": 0.53
},
"mutagenicity": {
... | 1 | train | seen | CCCCN(CC)C(=O)c1cn(C2C[NH2+]C2)nn1 | bbbp+plogp+qed |
mumoinstruct:train:6d5dd7559a5f3125 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C([O-])COc1ccc(S(=O)(=O)NCC2CCCO2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> O=S(=O)(NCC1CCCO1)c1ccc(Br)cc1 </SMILES> | {"source_smiles": "O=C([O-])COc1ccc(S(=O)(=O)NCC2CCCO2)cc1", "properties": {"plogp": {"source": -1.85, "target": 0.6, "change": 2.45}, "qed": {"source": 0.71, "target": 0.92, "change": 0.21}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.56, "target": 0.95, "change": 0.39}, "mutagenicity":... | bbbp+plogp+qed | O=C([O-])COc1ccc(S(=O)(=O)NCC2CCCO2)cc1 | O=S(=O)(NCC1CCCO1)c1ccc(Br)cc1 | {
"plogp": {
"source": -1.85,
"target": 0.6,
"change": 2.45
},
"qed": {
"source": 0.71,
"target": 0.92,
"change": 0.21
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.56,
"target": 0.95,
"change": 0.39
},
"mutagenicity": {
... | 0 | train | seen | O=S(=O)(NCC1CCCO1)c1ccc(Br)cc1 | bbbp+plogp+qed |
mumoinstruct:train:be6eb32281c76d0f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C(=O)Nc1ccc(C(=O)Nc2cccnc2)cc1)[NH+](C)C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> CCC(=O)Nc1ccc(C(=O)Nc2cccnc2)cc1 </SMILES> | {"source_smiles": "CC(C(=O)Nc1ccc(C(=O)Nc2cccnc2)cc1)[NH+](C)C", "properties": {"plogp": {"source": -0.98, "target": 2.04, "change": 3.02}, "qed": {"source": 0.76, "target": 0.9, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.28, "target": 0.76, "change": 0.48}, "mutagenici... | bbbp+plogp+qed | CC(C(=O)Nc1ccc(C(=O)Nc2cccnc2)cc1)[NH+](C)C | CCC(=O)Nc1ccc(C(=O)Nc2cccnc2)cc1 | {
"plogp": {
"source": -0.98,
"target": 2.04,
"change": 3.02
},
"qed": {
"source": 0.76,
"target": 0.9,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.28,
"target": 0.76,
"change": 0.48
},
"mutagenicity": {
... | 1 | train | seen | CCC(=O)Nc1ccc(C(=O)Nc2cccnc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:8f463e057a03c80e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C([O-])COc1ccc(S(=O)(=O)NCC2CCCO2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> O=S(=O)(NCC1CCCO1)c1ccc(Cl)cc1 </SMILES> | {"source_smiles": "O=C([O-])COc1ccc(S(=O)(=O)NCC2CCCO2)cc1", "properties": {"plogp": {"source": -1.85, "target": 0.62, "change": 2.47}, "qed": {"source": 0.71, "target": 0.91, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.56, "target": 0.94, "change": 0.38}, "mutagenicity":... | bbbp+plogp+qed | O=C([O-])COc1ccc(S(=O)(=O)NCC2CCCO2)cc1 | O=S(=O)(NCC1CCCO1)c1ccc(Cl)cc1 | {
"plogp": {
"source": -1.85,
"target": 0.62,
"change": 2.47
},
"qed": {
"source": 0.71,
"target": 0.91,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.56,
"target": 0.94,
"change": 0.38
},
"mutagenicity": {
... | 2 | train | seen | O=S(=O)(NCC1CCCO1)c1ccc(Cl)cc1 | bbbp+plogp+qed |
mumoinstruct:train:b24a54782c392ea5 | 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]c5ccc(F)cc5c4CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "CC(=O)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -28.61, "target": -25.95, "change": 2.66}, "qed": {"source": 0.29, "target": 0.58, "change": 0.29}, "drd2": {"source": 0.03, "target": 1.0, "change": 0.97}, "bbbp": {"source... | bbbp+plogp+qed | CC(=O)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1c4[nH]c5ccc(F)cc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -28.61,
"target": -25.95,
"change": 2.66
},
"qed": {
"source": 0.29,
"target": 0.58,
"change": 0.29
},
"drd2": {
"source": 0.03,
"target": 1,
"change": 0.97
},
"bbbp": {
"source": 0.53,
"target": 0.97,
"change": 0.44
},
"mutagenici... | 0 | train | seen | Oc1ccc2c3c1OC1c4[nH]c5ccc(F)cc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | bbbp+plogp+qed |
mumoinstruct:train:978cb6032ca21454 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Cc1csc(NC(=O)c2ccc3c(c2)OCO3)n1)NCc1cn2ccccc2n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> O=C(Cc1csc(NC(=O)c2ccc3c(c2)OCO3)n1)NCc1ccccc1Cl </SMILES> | {"source_smiles": "O=C(Cc1csc(NC(=O)c2ccc3c(c2)OCO3)n1)NCc1cn2ccccc2n1", "properties": {"plogp": {"source": 0.97, "target": 2.06, "change": 1.09}, "qed": {"source": 0.48, "target": 0.62, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.5, "target": 0.83, "change": 0.33}, "mut... | bbbp+plogp+qed | O=C(Cc1csc(NC(=O)c2ccc3c(c2)OCO3)n1)NCc1cn2ccccc2n1 | O=C(Cc1csc(NC(=O)c2ccc3c(c2)OCO3)n1)NCc1ccccc1Cl | {
"plogp": {
"source": 0.97,
"target": 2.06,
"change": 1.09
},
"qed": {
"source": 0.48,
"target": 0.62,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.5,
"target": 0.83,
"change": 0.33
},
"mutagenicity": {
... | 0 | train | seen | O=C(Cc1csc(NC(=O)c2ccc3c(c2)OCO3)n1)NCc1ccccc1Cl | bbbp+plogp+qed |
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