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:1203fb9659540d62 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+](CC)Cc1cnc2c(C(=O)Nc3c(C)cc(=O)[nH]c3C)cnn2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> Cc1cc(=O)[nH]c(C)c1NC(=O)c1cnn2cc(CC3CCCC(C)C3)cnc12 </SMILES> | {"source_smiles": "CC[NH+](CC)Cc1cnc2c(C(=O)Nc3c(C)cc(=O)[nH]c3C)cnn2c1", "properties": {"plogp": {"source": -1.77, "target": 0.38, "change": 2.15}, "qed": {"source": 0.6, "target": 0.71, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.28, "target": 0.88, "change": 0.6}, "mu... | bbbp+plogp+qed | CC[NH+](CC)Cc1cnc2c(C(=O)Nc3c(C)cc(=O)[nH]c3C)cnn2c1 | Cc1cc(=O)[nH]c(C)c1NC(=O)c1cnn2cc(CC3CCCC(C)C3)cnc12 | {
"plogp": {
"source": -1.77,
"target": 0.38,
"change": 2.15
},
"qed": {
"source": 0.6,
"target": 0.71,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.28,
"target": 0.88,
"change": 0.6
},
"mutagenicity": {
... | 1 | train | seen | Cc1cc(=O)[nH]c(C)c1NC(=O)c1cnn2cc(CC3CCCC(C)C3)cnc12 | bbbp+plogp+qed |
mumoinstruct:train:33627df8364fa31c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNC(=S)NS(=O)(=O)C1CCS(=O)(=O)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> O=S1(=O)CCC(S(=O)(=O)NC(=S)Nc2ccccc2)C1 </SMILES> | {"source_smiles": "CNC(=S)NS(=O)(=O)C1CCS(=O)(=O)C1", "properties": {"plogp": {"source": -2.97, "target": -1.01, "change": 1.96}, "qed": {"source": 0.6, "target": 0.78, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.57, "target": 0.78, "change": 0.21}, "mutagenicity": {"sou... | bbbp+plogp+qed | CNC(=S)NS(=O)(=O)C1CCS(=O)(=O)C1 | O=S1(=O)CCC(S(=O)(=O)NC(=S)Nc2ccccc2)C1 | {
"plogp": {
"source": -2.97,
"target": -1.01,
"change": 1.96
},
"qed": {
"source": 0.6,
"target": 0.78,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.57,
"target": 0.78,
"change": 0.21
},
"mutagenicity": {
... | 4 | train | seen | O=S1(=O)CCC(S(=O)(=O)NC(=S)Nc2ccccc2)C1 | bbbp+plogp+qed |
mumoinstruct:train:4588e0cdc74042dc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C=CC[NH+]1CCC(NC(=O)N2CC=C(c3ccc(CC)cc3)CC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CCc1ccc(C2=CCN(C(=O)NC3CCC(=O)N(C)C3)CC2)cc1 </SMILES> | {"source_smiles": "C=CC[NH+]1CCC(NC(=O)N2CC=C(c3ccc(CC)cc3)CC2)CC1", "properties": {"plogp": {"source": -0.53, "target": 0.5, "change": 1.03}, "qed": {"source": 0.78, "target": 0.92, "change": 0.14}, "drd2": {"source": 0.03, "target": 0.0, "change": -0.03}, "bbbp": {"source": 0.75, "target": 0.99, "change": 0.24}, "mut... | bbbp+plogp+qed | C=CC[NH+]1CCC(NC(=O)N2CC=C(c3ccc(CC)cc3)CC2)CC1 | CCc1ccc(C2=CCN(C(=O)NC3CCC(=O)N(C)C3)CC2)cc1 | {
"plogp": {
"source": -0.53,
"target": 0.5,
"change": 1.03
},
"qed": {
"source": 0.78,
"target": 0.92,
"change": 0.14
},
"drd2": {
"source": 0.03,
"target": 0,
"change": -0.03
},
"bbbp": {
"source": 0.75,
"target": 0.99,
"change": 0.24
},
"mutagenicity"... | 5 | train | seen | CCc1ccc(C2=CCN(C(=O)NC3CCC(=O)N(C)C3)CC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:1a1a7bab529c877b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c(c1)OCC(C1=NCCN1)O2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only co... | <SMILES> c1ccc2cc3c(cc2c1)OCC(C1=NCCN1)O3 </SMILES> | {"source_smiles": "Oc1ccc2c(c1)OCC(C1=NCCN1)O2", "properties": {"plogp": {"source": -1.43, "target": -0.2, "change": 1.23}, "qed": {"source": 0.72, "target": 0.85, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.73, "target": 0.96, "change": 0.23}, "mutagenicity": {"source":... | bbbp+plogp+qed | Oc1ccc2c(c1)OCC(C1=NCCN1)O2 | c1ccc2cc3c(cc2c1)OCC(C1=NCCN1)O3 | {
"plogp": {
"source": -1.43,
"target": -0.2,
"change": 1.23
},
"qed": {
"source": 0.72,
"target": 0.85,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.73,
"target": 0.96,
"change": 0.23
},
"mutagenicity": {
... | 5 | train | seen | c1ccc2cc3c(cc2c1)OCC(C1=NCCN1)O3 | bbbp+plogp+qed |
mumoinstruct:train:b510493109ed829c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCCS(=O)(=O)Nc1ccc(NCC(=O)N(C)C(CN2CCC(O)C2)c2ccccc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> CN(C(=O)CNc1ccc(Cl)c(Cl)c1)C(CN1CCC(O)C1)c1ccccc1 </SMILES> | {"source_smiles": "CCCS(=O)(=O)Nc1ccc(NCC(=O)N(C)C(CN2CCC(O)C2)c2ccccc2)cc1", "properties": {"plogp": {"source": 0.02, "target": 1.05, "change": 1.03}, "qed": {"source": 0.46, "target": 0.72, "change": 0.26}, "drd2": {"source": 0.01, "target": 0.39, "change": 0.38}, "bbbp": {"source": 0.28, "target": 0.8, "change": 0.5... | bbbp+plogp+qed | CCCS(=O)(=O)Nc1ccc(NCC(=O)N(C)C(CN2CCC(O)C2)c2ccccc2)cc1 | CN(C(=O)CNc1ccc(Cl)c(Cl)c1)C(CN1CCC(O)C1)c1ccccc1 | {
"plogp": {
"source": 0.02,
"target": 1.05,
"change": 1.03
},
"qed": {
"source": 0.46,
"target": 0.72,
"change": 0.26
},
"drd2": {
"source": 0.01,
"target": 0.39,
"change": 0.38
},
"bbbp": {
"source": 0.28,
"target": 0.8,
"change": 0.52
},
"mutagenicity... | 4 | train | seen | CN(C(=O)CNc1ccc(Cl)c(Cl)c1)C(CN1CCC(O)C1)c1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:6534b977996cf97b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C(=O)CNc1ccc(NS(C)(=O)=O)cc1)C(CN1CCC(O)C1)c1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> CN(C(=O)CNc1ccc(Cl)c(Cl)c1)C(CN1CCC(O)C1)c1ccccc1 </SMILES> | {"source_smiles": "CN(C(=O)CNc1ccc(NS(C)(=O)=O)cc1)C(CN1CCC(O)C1)c1ccccc1", "properties": {"plogp": {"source": -0.4, "target": 1.05, "change": 1.45}, "qed": {"source": 0.54, "target": 0.72, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.39, "change": 0.39}, "bbbp": {"source": 0.32, "target": 0.8, "change": 0.48},... | bbbp+plogp+qed | CN(C(=O)CNc1ccc(NS(C)(=O)=O)cc1)C(CN1CCC(O)C1)c1ccccc1 | CN(C(=O)CNc1ccc(Cl)c(Cl)c1)C(CN1CCC(O)C1)c1ccccc1 | {
"plogp": {
"source": -0.4,
"target": 1.05,
"change": 1.45
},
"qed": {
"source": 0.54,
"target": 0.72,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0.39,
"change": 0.39
},
"bbbp": {
"source": 0.32,
"target": 0.8,
"change": 0.48
},
"mutagenicity": ... | 0 | train | seen | CN(C(=O)CNc1ccc(Cl)c(Cl)c1)C(CN1CCC(O)C1)c1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:23be45fc58c0c5c1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(CCOCCO)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and inc... | <SMILES> CCc1ncnc(-c2cc(F)c(C(=O)N3CCC(C(C)(C)O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(CCOCCO)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": 0.27, "target": 1.48, "change": 1.21}, "qed": {"source": 0.32, "target": 0.49, "change": 0.17}, "drd2": {"source": 0.28, "target": 0.04, "change": -0.24}, "bbbp": {"source": 0.47, "target": 0.71, "c... | bbbp+plogp+qed | CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(CCOCCO)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2cc(F)c(C(=O)N3CCC(C(C)(C)O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": 0.27,
"target": 1.48,
"change": 1.21
},
"qed": {
"source": 0.32,
"target": 0.49,
"change": 0.17
},
"drd2": {
"source": 0.28,
"target": 0.04,
"change": -0.24
},
"bbbp": {
"source": 0.47,
"target": 0.71,
"change": 0.24
},
"mutagenici... | 2 | train | seen | CCc1ncnc(-c2cc(F)c(C(=O)N3CCC(C(C)(C)O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | 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(C=Cc1ccccc1Cl)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": -19.06, "change": 2.54}, "qed": {"source": 0.34, "target": 0.54, "change": 0.2}, "drd2": {"source": 0.06, "target": 0.58, "change": 0.52}, "bbbp": {"source": 0.52, "target": 0.81, "chan... | bbbp+plogp+qed | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | O=C(C=Cc1ccccc1Cl)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -21.6,
"target": -19.06,
"change": 2.54
},
"qed": {
"source": 0.34,
"target": 0.54,
"change": 0.2
},
"drd2": {
"source": 0.06,
"target": 0.58,
"change": 0.52
},
"bbbp": {
"source": 0.52,
"target": 0.81,
"change": 0.29
},
"mutagenic... | 0 | train | seen | O=C(C=Cc1ccccc1Cl)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | bbbp+plogp+qed |
mumoinstruct:train:4acc4b311eb409d7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(c1cccc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1)S(C)(=O)=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> Cc1ccc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1C </SMILES> | {"source_smiles": "CN(c1cccc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1)S(C)(=O)=O", "properties": {"plogp": {"source": -0.19, "target": 1.03, "change": 1.22}, "qed": {"source": 0.76, "target": 0.92, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.63, "target": 0.88, "change": 0.25},... | bbbp+plogp+qed | CN(c1cccc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1)S(C)(=O)=O | Cc1ccc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1C | {
"plogp": {
"source": -0.19,
"target": 1.03,
"change": 1.22
},
"qed": {
"source": 0.76,
"target": 0.92,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.63,
"target": 0.88,
"change": 0.25
},
"mutagenicity": {
... | 1 | train | seen | Cc1ccc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1C | bbbp+plogp+qed |
mumoinstruct:train:1b2b0f88d67fdd3d | 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(C(F)(F)F)cc1)CS2 </SMILES> | {"source_smiles": "CC12CCC(=O)N1C(C(=O)NCCc1ccc(S(N)(=O)=O)cc1)CS2", "properties": {"plogp": {"source": -1.38, "target": 0.27, "change": 1.65}, "qed": {"source": 0.77, "target": 0.88, "change": 0.11}, "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(C(F)(F)F)cc1)CS2 | {
"plogp": {
"source": -1.38,
"target": 0.27,
"change": 1.65
},
"qed": {
"source": 0.77,
"target": 0.88,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.49,
"target": 0.98,
"change": 0.49
},
"mutagenicity": {
... | 2 | train | seen | CC12CCC(=O)N1C(C(=O)NCCc1ccc(C(F)(F)F)cc1)CS2 | bbbp+plogp+qed |
mumoinstruct:train:b2d92da368b52cf8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(=O)CC1CCC[NH+](Cc2cccc(O)c2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should o... | <SMILES> NC(=O)CC1CCC[NH+](Cc2ccn(Cc3ccccc3)c2)C1 </SMILES> | {"source_smiles": "NC(=O)CC1CCC[NH+](Cc2cccc(O)c2)C1", "properties": {"plogp": {"source": -3.08, "target": -1.98, "change": 1.1}, "qed": {"source": 0.71, "target": 0.83, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.49, "target": 0.78, "change": 0.29}, "mutagenicity": {"... | bbbp+plogp+qed | NC(=O)CC1CCC[NH+](Cc2cccc(O)c2)C1 | NC(=O)CC1CCC[NH+](Cc2ccn(Cc3ccccc3)c2)C1 | {
"plogp": {
"source": -3.08,
"target": -1.98,
"change": 1.1
},
"qed": {
"source": 0.71,
"target": 0.83,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.49,
"target": 0.78,
"change": 0.29
},
"mutagenicity"... | 0 | train | seen | NC(=O)CC1CCC[NH+](Cc2ccn(Cc3ccccc3)c2)C1 | bbbp+plogp+qed |
mumoinstruct:train:96ff4e3a22935c0c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)N1CCN(S(C)(=O)=O)C(CN2CCC(c3cc(-c4ccncc4)c(-c4ccc(F)cc4)[nH]3)CC2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized ... | <SMILES> CCCN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1 </SMILES> | {"source_smiles": "CS(=O)(=O)N1CCN(S(C)(=O)=O)C(CN2CCC(c3cc(-c4ccncc4)c(-c4ccc(F)cc4)[nH]3)CC2)C1", "properties": {"plogp": {"source": 0.06, "target": 3.05, "change": 2.99}, "qed": {"source": 0.46, "target": 0.65, "change": 0.19}, "drd2": {"source": 0.42, "target": 0.99, "change": 0.57}, "bbbp": {"source": 0.7, "target... | bbbp+plogp+qed | CS(=O)(=O)N1CCN(S(C)(=O)=O)C(CN2CCC(c3cc(-c4ccncc4)c(-c4ccc(F)cc4)[nH]3)CC2)C1 | CCCN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1 | {
"plogp": {
"source": 0.06,
"target": 3.05,
"change": 2.99
},
"qed": {
"source": 0.46,
"target": 0.65,
"change": 0.19
},
"drd2": {
"source": 0.42,
"target": 0.99,
"change": 0.57
},
"bbbp": {
"source": 0.7,
"target": 0.97,
"change": 0.27
},
"mutagenicity... | 5 | train | seen | CCCN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:40f2d56b8170cf49 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(N4CC5CCC(C4)O5)n3)C2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(C(C)C)n3)C2)cc1 </SMILES> | {"source_smiles": "CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(N4CC5CCC(C4)O5)n3)C2)cc1", "properties": {"plogp": {"source": -1.36, "target": 0.79, "change": 2.15}, "qed": {"source": 0.74, "target": 0.85, "change": 0.11}, "drd2": {"source": 0.04, "target": 0.0, "change": -0.04}, "bbbp": {"source": 0.58, "target": 0.85, "change": 0.... | bbbp+plogp+qed | CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(N4CC5CCC(C4)O5)n3)C2)cc1 | CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(C(C)C)n3)C2)cc1 | {
"plogp": {
"source": -1.36,
"target": 0.79,
"change": 2.15
},
"qed": {
"source": 0.74,
"target": 0.85,
"change": 0.11
},
"drd2": {
"source": 0.04,
"target": 0,
"change": -0.04
},
"bbbp": {
"source": 0.58,
"target": 0.85,
"change": 0.27
},
"mutagenicity... | 0 | train | seen | CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(C(C)C)n3)C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:c83557dc515314b9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOC(=O)c1c(NC(=O)C2C=CC([NH3+])C2)sc(C)c1C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> CCOC(=O)c1c(NC(=O)C2CCCC2)sc(C)c1C </SMILES> | {"source_smiles": "CCOC(=O)c1c(NC(=O)C2C=CC([NH3+])C2)sc(C)c1C", "properties": {"plogp": {"source": -1.42, "target": 2.26, "change": 3.68}, "qed": {"source": 0.66, "target": 0.86, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.76, "target": 0.97, "change": 0.21}, "mutagenici... | bbbp+plogp+qed | CCOC(=O)c1c(NC(=O)C2C=CC([NH3+])C2)sc(C)c1C | CCOC(=O)c1c(NC(=O)C2CCCC2)sc(C)c1C | {
"plogp": {
"source": -1.42,
"target": 2.26,
"change": 3.68
},
"qed": {
"source": 0.66,
"target": 0.86,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.76,
"target": 0.97,
"change": 0.21
},
"mutagenicity": {
... | 5 | train | seen | CCOC(=O)c1c(NC(=O)C2CCCC2)sc(C)c1C | bbbp+plogp+qed |
mumoinstruct:train:46ffbafc0f23feff | 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(N3CCNC(CO)C3)cc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(CNC)C3)cc21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(CO)C3)cc21", "properties": {"plogp": {"source": -1.16, "target": -0.08, "change": 1.08}, "qed": {"source": 0.75, "target": 0.86, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.12, "target": 0.36, "change": 0.24}, "muta... | bbbp+plogp+qed | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(CO)C3)cc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(CNC)C3)cc21 | {
"plogp": {
"source": -1.16,
"target": -0.08,
"change": 1.08
},
"qed": {
"source": 0.75,
"target": 0.86,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.12,
"target": 0.36,
"change": 0.24
},
"mutagenicity... | 4 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(CNC)C3)cc21 | bbbp+plogp+qed |
mumoinstruct:train:aecc85cf67e26b83 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#CCC(=O)NNC(=O)c1ccccc1C(=O)[O-] </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should o... | <SMILES> N#CCC(=O)NNC(=O)c1ccccc1Cl </SMILES> | {"source_smiles": "N#CCC(=O)NNC(=O)c1ccccc1C(=O)[O-]", "properties": {"plogp": {"source": -1.94, "target": 0.42, "change": 2.36}, "qed": {"source": 0.64, "target": 0.75, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.18, "target": 0.84, "change": 0.66}, "mutagenicity": {"so... | bbbp+plogp+qed | N#CCC(=O)NNC(=O)c1ccccc1C(=O)[O-] | N#CCC(=O)NNC(=O)c1ccccc1Cl | {
"plogp": {
"source": -1.94,
"target": 0.42,
"change": 2.36
},
"qed": {
"source": 0.64,
"target": 0.75,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.18,
"target": 0.84,
"change": 0.66
},
"mutagenicity": {
... | 5 | train | seen | N#CCC(=O)NNC(=O)c1ccccc1Cl | bbbp+plogp+qed |
mumoinstruct:train:c67c8d4307bddfa6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(c1ccc(-c2cn(C)c(=O)cc2CO)cc1)C(N)C(=O)N1CCC(F)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CC(c1ccc(-c2ccccc2F)cc1)C(N)C(=O)N1CCC(F)C1 </SMILES> | {"source_smiles": "CC(c1ccc(-c2cn(C)c(=O)cc2CO)cc1)C(N)C(=O)N1CCC(F)C1", "properties": {"plogp": {"source": -1.22, "target": 0.73, "change": 1.95}, "qed": {"source": 0.81, "target": 0.92, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.75, "target": 0.98, "change": 0.23},... | bbbp+plogp+qed | CC(c1ccc(-c2cn(C)c(=O)cc2CO)cc1)C(N)C(=O)N1CCC(F)C1 | CC(c1ccc(-c2ccccc2F)cc1)C(N)C(=O)N1CCC(F)C1 | {
"plogp": {
"source": -1.22,
"target": 0.73,
"change": 1.95
},
"qed": {
"source": 0.81,
"target": 0.92,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.75,
"target": 0.98,
"change": 0.23
},
"mutagenicity... | 5 | train | seen | CC(c1ccc(-c2ccccc2F)cc1)C(N)C(=O)N1CCC(F)C1 | bbbp+plogp+qed |
mumoinstruct:train:0480bee27e0deaac | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC1CCN(c2ccc(N3CC(CNC(=O)c4ccc(Cl)s4)OC3=O)cc2F)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> O=C(NCC1CN(c2ccccc2)C(=O)O1)c1ccc(Cl)s1 </SMILES> | {"source_smiles": "NC1CCN(c2ccc(N3CC(CNC(=O)c4ccc(Cl)s4)OC3=O)cc2F)C1", "properties": {"plogp": {"source": 0.14, "target": 1.21, "change": 1.07}, "qed": {"source": 0.75, "target": 0.93, "change": 0.18}, "drd2": {"source": 0.03, "target": 0.0, "change": -0.03}, "bbbp": {"source": 0.61, "target": 0.96, "change": 0.35}, "... | bbbp+plogp+qed | NC1CCN(c2ccc(N3CC(CNC(=O)c4ccc(Cl)s4)OC3=O)cc2F)C1 | O=C(NCC1CN(c2ccccc2)C(=O)O1)c1ccc(Cl)s1 | {
"plogp": {
"source": 0.14,
"target": 1.21,
"change": 1.07
},
"qed": {
"source": 0.75,
"target": 0.93,
"change": 0.18
},
"drd2": {
"source": 0.03,
"target": 0,
"change": -0.03
},
"bbbp": {
"source": 0.61,
"target": 0.96,
"change": 0.35
},
"mutagenicity"... | 4 | train | seen | O=C(NCC1CN(c2ccccc2)C(=O)O1)c1ccc(Cl)s1 | bbbp+plogp+qed |
mumoinstruct:train:beec7d2b51dcd677 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=S(=O)(NCc1ccc(C[NH+]2CCCC2)cc1)c1ccc2c(c1)OCCO2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> O=S(=O)(NCc1ccccc1)c1ccc2c(c1)OCCO2 </SMILES> | {"source_smiles": "O=S(=O)(NCc1ccc(C[NH+]2CCCC2)cc1)c1ccc2c(c1)OCCO2", "properties": {"plogp": {"source": -0.96, "target": 1.28, "change": 2.24}, "qed": {"source": 0.78, "target": 0.94, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.28, "target": 0.86, "change": 0.58}, "mut... | bbbp+plogp+qed | O=S(=O)(NCc1ccc(C[NH+]2CCCC2)cc1)c1ccc2c(c1)OCCO2 | O=S(=O)(NCc1ccccc1)c1ccc2c(c1)OCCO2 | {
"plogp": {
"source": -0.96,
"target": 1.28,
"change": 2.24
},
"qed": {
"source": 0.78,
"target": 0.94,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.28,
"target": 0.86,
"change": 0.58
},
"mutagenicity": {
... | 5 | train | seen | O=S(=O)(NCc1ccccc1)c1ccc2c(c1)OCCO2 | bbbp+plogp+qed |
mumoinstruct:train:c863343d89581b16 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+]1CCN(CCC(=O)NC(C)c2ccc(-c3cncnc3)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CC1CCCN(CCC(=O)NC(C)c2ccc(-c3cncnc3)cc2)C1 </SMILES> | {"source_smiles": "CC[NH+]1CCN(CCC(=O)NC(C)c2ccc(-c3cncnc3)cc2)CC1", "properties": {"plogp": {"source": -1.62, "target": 1.05, "change": 2.67}, "qed": {"source": 0.76, "target": 0.87, "change": 0.11}, "drd2": {"source": 0.09, "target": 0.32, "change": 0.23}, "bbbp": {"source": 0.22, "target": 0.93, "change": 0.71}, "mu... | bbbp+plogp+qed | CC[NH+]1CCN(CCC(=O)NC(C)c2ccc(-c3cncnc3)cc2)CC1 | CC1CCCN(CCC(=O)NC(C)c2ccc(-c3cncnc3)cc2)C1 | {
"plogp": {
"source": -1.62,
"target": 1.05,
"change": 2.67
},
"qed": {
"source": 0.76,
"target": 0.87,
"change": 0.11
},
"drd2": {
"source": 0.09,
"target": 0.32,
"change": 0.23
},
"bbbp": {
"source": 0.22,
"target": 0.93,
"change": 0.71
},
"mutagenici... | 1 | train | seen | CC1CCCN(CCC(=O)NC(C)c2ccc(-c3cncnc3)cc2)C1 | bbbp+plogp+qed |
mumoinstruct:train:fe025245cb0c5579 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)[NH2+]Cc1cc(C#N)cs1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only conta... | <SMILES> CC([NH2+]Cc1cc(C#N)cs1)C1CCCCC1 </SMILES> | {"source_smiles": "CC(C)[NH2+]Cc1cc(C#N)cs1", "properties": {"plogp": {"source": -1.97, "target": -0.84, "change": 1.13}, "qed": {"source": 0.74, "target": 0.88, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.53, "target": 0.83, "change": 0.3}, "mutagenicity": {"source": 0.... | bbbp+plogp+qed | CC(C)[NH2+]Cc1cc(C#N)cs1 | CC([NH2+]Cc1cc(C#N)cs1)C1CCCCC1 | {
"plogp": {
"source": -1.97,
"target": -0.84,
"change": 1.13
},
"qed": {
"source": 0.74,
"target": 0.88,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.53,
"target": 0.83,
"change": 0.3
},
"mutagenicity": {
... | 1 | train | seen | CC([NH2+]Cc1cc(C#N)cs1)C1CCCCC1 | bbbp+plogp+qed |
mumoinstruct:train:8147babb4bc9143b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1ccc(C(C)NC(=O)c2cnn(CCC(=O)[O-])c2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> CCn1ccc(C(C)NC(=O)c2cnn(CC3CCCCC3)c2)n1 </SMILES> | {"source_smiles": "CCn1ccc(C(C)NC(=O)c2cnn(CCC(=O)[O-])c2)n1", "properties": {"plogp": {"source": -2.17, "target": 0.75, "change": 2.92}, "qed": {"source": 0.76, "target": 0.89, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.48, "target": 0.9, "change": 0.42}, "mutagenicity... | bbbp+plogp+qed | CCn1ccc(C(C)NC(=O)c2cnn(CCC(=O)[O-])c2)n1 | CCn1ccc(C(C)NC(=O)c2cnn(CC3CCCCC3)c2)n1 | {
"plogp": {
"source": -2.17,
"target": 0.75,
"change": 2.92
},
"qed": {
"source": 0.76,
"target": 0.89,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.48,
"target": 0.9,
"change": 0.42
},
"mutagenicity": {
... | 4 | train | seen | CCn1ccc(C(C)NC(=O)c2cnn(CC3CCCCC3)c2)n1 | bbbp+plogp+qed |
mumoinstruct:train:a56909c0ce82cfbc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(C(=O)NCC(O)CO)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) an... | <SMILES> COc1cc(OC2CCN(C)C2)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1 </SMILES> | {"source_smiles": "COc1cc(C(=O)NCC(O)CO)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1", "properties": {"plogp": {"source": -0.08, "target": 1.27, "change": 1.35}, "qed": {"source": 0.29, "target": 0.42, "change": 0.13}, "drd2": {"source": 0.02, "target": 0.3, "change": 0.28}, "bbbp": {"source": 0.36, "target": 0.84... | bbbp+plogp+qed | COc1cc(C(=O)NCC(O)CO)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1 | COc1cc(OC2CCN(C)C2)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1 | {
"plogp": {
"source": -0.08,
"target": 1.27,
"change": 1.35
},
"qed": {
"source": 0.29,
"target": 0.42,
"change": 0.13
},
"drd2": {
"source": 0.02,
"target": 0.3,
"change": 0.28
},
"bbbp": {
"source": 0.36,
"target": 0.84,
"change": 0.48
},
"mutagenicit... | 4 | train | seen | COc1cc(OC2CCN(C)C2)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1 | bbbp+plogp+qed |
mumoinstruct:train:3bbddb0ca5e15481 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1nn(C)cc1CNc1ccc(NC(=O)C[NH+]2CCCCCC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> CCc1nn(C)cc1CNc1ccc(NC(=O)N2CCCCCC2)cc1 </SMILES> | {"source_smiles": "CCc1nn(C)cc1CNc1ccc(NC(=O)C[NH+]2CCCCCC2)cc1", "properties": {"plogp": {"source": -4.09, "target": -1.32, "change": 2.77}, "qed": {"source": 0.7, "target": 0.85, "change": 0.15}, "drd2": {"source": 0.02, "target": 0.0, "change": -0.02}, "bbbp": {"source": 0.51, "target": 0.89, "change": 0.38}, "mutag... | bbbp+plogp+qed | CCc1nn(C)cc1CNc1ccc(NC(=O)C[NH+]2CCCCCC2)cc1 | CCc1nn(C)cc1CNc1ccc(NC(=O)N2CCCCCC2)cc1 | {
"plogp": {
"source": -4.09,
"target": -1.32,
"change": 2.77
},
"qed": {
"source": 0.7,
"target": 0.85,
"change": 0.15
},
"drd2": {
"source": 0.02,
"target": 0,
"change": -0.02
},
"bbbp": {
"source": 0.51,
"target": 0.89,
"change": 0.38
},
"mutagenicity... | 1 | train | seen | CCc1nn(C)cc1CNc1ccc(NC(=O)N2CCCCCC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:c6691e1b7e522fb6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOc1ccc(C(=O)Nc2ccc(C[NH+]3CCCC3)cc2)cc1OC </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> CCOc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1OC </SMILES> | {"source_smiles": "CCOc1ccc(C(=O)Nc2ccc(C[NH+]3CCCC3)cc2)cc1OC", "properties": {"plogp": {"source": 0.36, "target": 2.11, "change": 1.75}, "qed": {"source": 0.8, "target": 0.91, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.6, "target": 0.94, "change": 0.34}, "mutagenicity... | bbbp+plogp+qed | CCOc1ccc(C(=O)Nc2ccc(C[NH+]3CCCC3)cc2)cc1OC | CCOc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1OC | {
"plogp": {
"source": 0.36,
"target": 2.11,
"change": 1.75
},
"qed": {
"source": 0.8,
"target": 0.91,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.6,
"target": 0.94,
"change": 0.34
},
"mutagenicity": {
"... | 0 | train | seen | CCOc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1OC | bbbp+plogp+qed |
mumoinstruct:train:0dd1b555e25b813e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)CCC[NH2+]C1CCCCC1C1CCCC[NH2+]1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> CCC[NH2+]C1CCCCC1C1CCCC[NH2+]1 </SMILES> | {"source_smiles": "C[NH+](C)CCC[NH2+]C1CCCCC1C1CCCC[NH2+]1", "properties": {"plogp": {"source": -6.31, "target": -4.24, "change": 2.07}, "qed": {"source": 0.51, "target": 0.71, "change": 0.2}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.47, "target": 0.77, "change": 0.3}, "mutagenicity... | bbbp+plogp+qed | C[NH+](C)CCC[NH2+]C1CCCCC1C1CCCC[NH2+]1 | CCC[NH2+]C1CCCCC1C1CCCC[NH2+]1 | {
"plogp": {
"source": -6.31,
"target": -4.24,
"change": 2.07
},
"qed": {
"source": 0.51,
"target": 0.71,
"change": 0.2
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.47,
"target": 0.77,
"change": 0.3
},
"mutagenicity":... | 0 | train | seen | CCC[NH2+]C1CCCCC1C1CCCC[NH2+]1 | bbbp+plogp+qed |
mumoinstruct:train:669df5cde9b2fc10 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+]1CCN(C(=O)CNC(=O)c2ccc(Br)o2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> CC1CCN(C(=O)CNC(=O)c2ccc(Br)o2)CC1 </SMILES> | {"source_smiles": "C[NH+]1CCN(C(=O)CNC(=O)c2ccc(Br)o2)CC1", "properties": {"plogp": {"source": -2.75, "target": 0.95, "change": 3.7}, "qed": {"source": 0.76, "target": 0.92, "change": 0.16}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.37, "target": 0.99, "change": 0.62}, "mutagenicity"... | bbbp+plogp+qed | C[NH+]1CCN(C(=O)CNC(=O)c2ccc(Br)o2)CC1 | CC1CCN(C(=O)CNC(=O)c2ccc(Br)o2)CC1 | {
"plogp": {
"source": -2.75,
"target": 0.95,
"change": 3.7
},
"qed": {
"source": 0.76,
"target": 0.92,
"change": 0.16
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.37,
"target": 0.99,
"change": 0.62
},
"mutagenicity":... | 0 | train | seen | CC1CCN(C(=O)CNC(=O)c2ccc(Br)o2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:c8d4d83a48152da7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCNC(=O)N1CCN(C(=O)C2CCC(NC(=O)c3ccc4[nH]nc(-c5ccnc(C)c5)c4c3)CN2Cc2c(F)cccc2OC)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penal... | <SMILES> COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C </SMILES> | {"source_smiles": "CCNC(=O)N1CCN(C(=O)C2CCC(NC(=O)c3ccc4[nH]nc(-c5ccnc(C)c5)c4c3)CN2Cc2c(F)cccc2OC)CC1", "properties": {"plogp": {"source": 0.2, "target": 1.44, "change": 1.24}, "qed": {"source": 0.26, "target": 0.41, "change": 0.15}, "drd2": {"source": 0.05, "target": 0.34, "change": 0.29}, "bbbp": {"source": 0.37, "t... | bbbp+plogp+qed | CCNC(=O)N1CCN(C(=O)C2CCC(NC(=O)c3ccc4[nH]nc(-c5ccnc(C)c5)c4c3)CN2Cc2c(F)cccc2OC)CC1 | COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C | {
"plogp": {
"source": 0.2,
"target": 1.44,
"change": 1.24
},
"qed": {
"source": 0.26,
"target": 0.41,
"change": 0.15
},
"drd2": {
"source": 0.05,
"target": 0.34,
"change": 0.29
},
"bbbp": {
"source": 0.37,
"target": 0.78,
"change": 0.41
},
"mutagenicity... | 4 | train | seen | COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C | bbbp+plogp+qed |
mumoinstruct:train:3ee1b2a5ab4835ab | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1ccc2c(c1)C(=O)OC2=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase... | <SMILES> O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(F)cc1)c1ccc2ccccc2c1 </SMILES> | {"source_smiles": "O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1ccc2c(c1)C(=O)OC2=O", "properties": {"plogp": {"source": -0.84, "target": 0.88, "change": 1.72}, "qed": {"source": 0.51, "target": 0.63, "change": 0.12}, "drd2": {"source": 0.18, "target": 0.73, "change": 0.55}, "bbbp": {"source": 0.67, "target": 0.93, "change... | bbbp+plogp+qed | O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1ccc2c(c1)C(=O)OC2=O | O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(F)cc1)c1ccc2ccccc2c1 | {
"plogp": {
"source": -0.84,
"target": 0.88,
"change": 1.72
},
"qed": {
"source": 0.51,
"target": 0.63,
"change": 0.12
},
"drd2": {
"source": 0.18,
"target": 0.73,
"change": 0.55
},
"bbbp": {
"source": 0.67,
"target": 0.93,
"change": 0.26
},
"mutagenici... | 1 | train | seen | O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(F)cc1)c1ccc2ccccc2c1 | bbbp+plogp+qed |
mumoinstruct:train:ef5032a546cc1e8d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> Cc1ccc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1 </SMILES> | {"source_smiles": "Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1", "properties": {"plogp": {"source": 0.68, "target": 2.1, "change": 1.42}, "qed": {"source": 0.74, "target": 0.92, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.39, "target": 0.66, "change": 0.27}, "mutagen... | bbbp+plogp+qed | Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1 | Cc1ccc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1 | {
"plogp": {
"source": 0.68,
"target": 2.1,
"change": 1.42
},
"qed": {
"source": 0.74,
"target": 0.92,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.39,
"target": 0.66,
"change": 0.27
},
"mutagenicity": {
... | 0 | train | seen | Cc1ccc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:ec98175057f6e327 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(O)c4OC2C(OC2OC(CO)C(O)C(O)C2O)C=CC3C1C5 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(O)c4OC2C(OC2OC(CO)C(O)C(O)C2O)C=CC3C1C5", "properties": {"plogp": {"source": -30.08, "target": -27.85, "change": 2.23}, "qed": {"source": 0.37, "target": 0.7, "change": 0.33}, "drd2": {"source": 0.03, "target": 0.62, "change": 0.59}, "bbbp": {"source": 0.56, "target": 0.96, "change": ... | bbbp+plogp+qed | CN1CCC23c4c5ccc(O)c4OC2C(OC2OC(CO)C(O)C(O)C2O)C=CC3C1C5 | CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5 | {
"plogp": {
"source": -30.08,
"target": -27.85,
"change": 2.23
},
"qed": {
"source": 0.37,
"target": 0.7,
"change": 0.33
},
"drd2": {
"source": 0.03,
"target": 0.62,
"change": 0.59
},
"bbbp": {
"source": 0.56,
"target": 0.96,
"change": 0.4
},
"mutagenic... | 2 | train | seen | CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5 | bbbp+plogp+qed |
mumoinstruct:train:10378dbaab3c0149 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2ccoc2)c2cccc(-c3nn[nH]n3)c2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and inc... | <SMILES> CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2ccoc2)c2ccc(F)cc2)cc1 </SMILES> | {"source_smiles": "CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2ccoc2)c2cccc(-c3nn[nH]n3)c2)cc1", "properties": {"plogp": {"source": 0.31, "target": 1.33, "change": 1.02}, "qed": {"source": 0.38, "target": 0.52, "change": 0.14}, "drd2": {"source": 0.09, "target": 0.29, "change": 0.2}, "bbbp": {"source": 0.53, "target": 0.87, "cha... | bbbp+plogp+qed | CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2ccoc2)c2cccc(-c3nn[nH]n3)c2)cc1 | CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2ccoc2)c2ccc(F)cc2)cc1 | {
"plogp": {
"source": 0.31,
"target": 1.33,
"change": 1.02
},
"qed": {
"source": 0.38,
"target": 0.52,
"change": 0.14
},
"drd2": {
"source": 0.09,
"target": 0.29,
"change": 0.2
},
"bbbp": {
"source": 0.53,
"target": 0.87,
"change": 0.34
},
"mutagenicity... | 2 | train | seen | CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2ccoc2)c2ccc(F)cc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:a889e37537431e61 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#CNC(N)=NCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and... | <SMILES> CN(C)Cc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES> | {"source_smiles": "N#CNC(N)=NCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5", "properties": {"plogp": {"source": -20.34, "target": -19.11, "change": 1.23}, "qed": {"source": 0.16, "target": 0.54, "change": 0.38}, "drd2": {"source": 0.43, "target": 0.83, "change": 0.4}, "bbbp": {"source": 0.58, "target": 0.... | bbbp+plogp+qed | N#CNC(N)=NCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | CN(C)Cc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -20.34,
"target": -19.11,
"change": 1.23
},
"qed": {
"source": 0.16,
"target": 0.54,
"change": 0.38
},
"drd2": {
"source": 0.43,
"target": 0.83,
"change": 0.4
},
"bbbp": {
"source": 0.58,
"target": 0.95,
"change": 0.37
},
"mutageni... | 1 | train | seen | CN(C)Cc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | bbbp+plogp+qed |
mumoinstruct:train:f24a32eabe77379f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCc1cccnc1)c1ccoc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain... | <SMILES> CC(C)(C)c1ccc(C(=O)NCc2cccnc2)cc1 </SMILES> | {"source_smiles": "O=C(NCc1cccnc1)c1ccoc1", "properties": {"plogp": {"source": 0.85, "target": 2.4, "change": 1.55}, "qed": {"source": 0.82, "target": 0.93, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.6, "target": 0.91, "change": 0.31}, "mutagenicity": {"source": 0.09, "... | bbbp+plogp+qed | O=C(NCc1cccnc1)c1ccoc1 | CC(C)(C)c1ccc(C(=O)NCc2cccnc2)cc1 | {
"plogp": {
"source": 0.85,
"target": 2.4,
"change": 1.55
},
"qed": {
"source": 0.82,
"target": 0.93,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.6,
"target": 0.91,
"change": 0.31
},
"mutagenicity": {
"... | 2 | train | seen | CC(C)(C)c1ccc(C(=O)NCc2cccnc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:ff95743141a8acca | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC(CNC(=O)NCC(C)(C)c2ccccc2)([NH+]2CCCCC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> CN1CCC(Cl)(CNC(=O)NCC(C)(C)c2ccccc2)CC1 </SMILES> | {"source_smiles": "CN1CCC(CNC(=O)NCC(C)(C)c2ccccc2)([NH+]2CCCCC2)CC1", "properties": {"plogp": {"source": -0.98, "target": 0.91, "change": 1.89}, "qed": {"source": 0.7, "target": 0.81, "change": 0.11}, "drd2": {"source": 0.1, "target": 0.12, "change": 0.02}, "bbbp": {"source": 0.73, "target": 0.96, "change": 0.23}, "mu... | bbbp+plogp+qed | CN1CCC(CNC(=O)NCC(C)(C)c2ccccc2)([NH+]2CCCCC2)CC1 | CN1CCC(Cl)(CNC(=O)NCC(C)(C)c2ccccc2)CC1 | {
"plogp": {
"source": -0.98,
"target": 0.91,
"change": 1.89
},
"qed": {
"source": 0.7,
"target": 0.81,
"change": 0.11
},
"drd2": {
"source": 0.1,
"target": 0.12,
"change": 0.02
},
"bbbp": {
"source": 0.73,
"target": 0.96,
"change": 0.23
},
"mutagenicity... | 2 | train | seen | CN1CCC(Cl)(CNC(=O)NCC(C)(C)c2ccccc2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:0e04f222aafb461d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc([N+](=O)[O-])ccc1NC(=O)C[NH+]1CCCC1C[NH+]1CCCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> COc1ccccc1C1CCC[NH+]1CC(=O)Nc1ccc([N+](=O)[O-])cc1C </SMILES> | {"source_smiles": "Cc1cc([N+](=O)[O-])ccc1NC(=O)C[NH+]1CCCC1C[NH+]1CCCC1", "properties": {"plogp": {"source": -4.3, "target": -0.92, "change": 3.38}, "qed": {"source": 0.48, "target": 0.6, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.35, "target": 0.63, "change": 0.28}... | bbbp+plogp+qed | Cc1cc([N+](=O)[O-])ccc1NC(=O)C[NH+]1CCCC1C[NH+]1CCCC1 | COc1ccccc1C1CCC[NH+]1CC(=O)Nc1ccc([N+](=O)[O-])cc1C | {
"plogp": {
"source": -4.3,
"target": -0.92,
"change": 3.38
},
"qed": {
"source": 0.48,
"target": 0.6,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.35,
"target": 0.63,
"change": 0.28
},
"mutagenicity"... | 4 | train | seen | COc1ccccc1C1CCC[NH+]1CC(=O)Nc1ccc([N+](=O)[O-])cc1C | bbbp+plogp+qed |
mumoinstruct:train:9a41597797e6095c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1n[nH]c2ncc(C(=O)NCc3cc[nH+]c(N4CCOC(C)C4)c3)cc12 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> Cc1cc(C(=O)NCc2cc[nH+]c(N3CCOC(C)C3)c2)ccc1F </SMILES> | {"source_smiles": "Cc1n[nH]c2ncc(C(=O)NCc3cc[nH+]c(N4CCOC(C)C4)c3)cc12", "properties": {"plogp": {"source": -1.74, "target": -0.68, "change": 1.06}, "qed": {"source": 0.72, "target": 0.92, "change": 0.2}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.51, "target": 0.89, "change": 0.38},... | bbbp+plogp+qed | Cc1n[nH]c2ncc(C(=O)NCc3cc[nH+]c(N4CCOC(C)C4)c3)cc12 | Cc1cc(C(=O)NCc2cc[nH+]c(N3CCOC(C)C3)c2)ccc1F | {
"plogp": {
"source": -1.74,
"target": -0.68,
"change": 1.06
},
"qed": {
"source": 0.72,
"target": 0.92,
"change": 0.2
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.51,
"target": 0.89,
"change": 0.38
},
"mutagenicity... | 1 | train | seen | Cc1cc(C(=O)NCc2cc[nH+]c(N3CCOC(C)C3)c2)ccc1F | bbbp+plogp+qed |
mumoinstruct:train:6d3c611598cc0229 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNCC(=O)NC1c2cc(C#N)ccc2OC(C)(C)C1O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should... | <SMILES> CC1(C)Oc2ccc(C#N)cc2C(NC(=O)c2ccc(F)cc2)C1O </SMILES> | {"source_smiles": "CNCC(=O)NC1c2cc(C#N)ccc2OC(C)(C)C1O", "properties": {"plogp": {"source": -1.6, "target": 0.34, "change": 1.94}, "qed": {"source": 0.75, "target": 0.88, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.18, "target": 0.45, "change": 0.27}, "mutagenicity": ... | bbbp+plogp+qed | CNCC(=O)NC1c2cc(C#N)ccc2OC(C)(C)C1O | CC1(C)Oc2ccc(C#N)cc2C(NC(=O)c2ccc(F)cc2)C1O | {
"plogp": {
"source": -1.6,
"target": 0.34,
"change": 1.94
},
"qed": {
"source": 0.75,
"target": 0.88,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.18,
"target": 0.45,
"change": 0.27
},
"mutagenicity"... | 1 | train | seen | CC1(C)Oc2ccc(C#N)cc2C(NC(=O)c2ccc(F)cc2)C1O | bbbp+plogp+qed |
mumoinstruct:train:07fc28f2f9fd332e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)Cc1ccc(C(=O)NCC2CC(=O)N(Cc3ccccc3)C2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> CC(C)(C)c1ccc(C(=O)NCC2CC(=O)N(Cc3ccccc3)C2)cc1 </SMILES> | {"source_smiles": "C[NH+](C)Cc1ccc(C(=O)NCC2CC(=O)N(Cc3ccccc3)C2)cc1", "properties": {"plogp": {"source": -0.94, "target": 1.8, "change": 2.74}, "qed": {"source": 0.77, "target": 0.88, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.31, "target": 0.91, "change": 0.6}, "mutag... | bbbp+plogp+qed | C[NH+](C)Cc1ccc(C(=O)NCC2CC(=O)N(Cc3ccccc3)C2)cc1 | CC(C)(C)c1ccc(C(=O)NCC2CC(=O)N(Cc3ccccc3)C2)cc1 | {
"plogp": {
"source": -0.94,
"target": 1.8,
"change": 2.74
},
"qed": {
"source": 0.77,
"target": 0.88,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.31,
"target": 0.91,
"change": 0.6
},
"mutagenicity": {
... | 5 | train | seen | CC(C)(C)c1ccc(C(=O)NCC2CC(=O)N(Cc3ccccc3)C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:8c15b111a6f87f31 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1N </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CN(C)C1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 </SMILES> | {"source_smiles": "NC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1N", "properties": {"plogp": {"source": -1.56, "target": 0.38, "change": 1.94}, "qed": {"source": 0.75, "target": 0.92, "change": 0.17}, "drd2": {"source": 0.03, "target": 0.04, "change": 0.01}, "bbbp": {"source": 0.3, "target": 0.56, "change": 0.26}, "mutag... | bbbp+plogp+qed | NC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1N | CN(C)C1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 | {
"plogp": {
"source": -1.56,
"target": 0.38,
"change": 1.94
},
"qed": {
"source": 0.75,
"target": 0.92,
"change": 0.17
},
"drd2": {
"source": 0.03,
"target": 0.04,
"change": 0.01
},
"bbbp": {
"source": 0.3,
"target": 0.56,
"change": 0.26
},
"mutagenicit... | 2 | train | seen | CN(C)C1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 | bbbp+plogp+qed |
mumoinstruct:train:c819209f020ba4b6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCC(O)CN(CCO)CCO </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCNCCN </SMILES> | {"source_smiles": "COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCC(O)CN(CCO)CCO", "properties": {"plogp": {"source": -0.0, "target": 1.7, "change": 1.7}, "qed": {"source": 0.31, "target": 0.43, "change": 0.12}, "drd2": {"source": 0.04, "target": 0.38, "change": 0.34}, "bbbp": {"source": 0.5, "target": 0.85, "change": 0.35}, "mut... | bbbp+plogp+qed | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCC(O)CN(CCO)CCO | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCNCCN | {
"plogp": {
"source": 0,
"target": 1.7,
"change": 1.7
},
"qed": {
"source": 0.31,
"target": 0.43,
"change": 0.12
},
"drd2": {
"source": 0.04,
"target": 0.38,
"change": 0.34
},
"bbbp": {
"source": 0.5,
"target": 0.85,
"change": 0.35
},
"mutagenicity": {
... | 4 | train | seen | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCNCCN | bbbp+plogp+qed |
mumoinstruct:train:a85fa0c6c9a1e604 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(C(=O)[O-])cc1OC(C)C(=O)NC1CCS(=O)(=O)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> Cc1cccc(OC(C)C(=O)NC2CCS(=O)(=O)C2)c1C </SMILES> | {"source_smiles": "Cc1ccc(C(=O)[O-])cc1OC(C)C(=O)NC1CCS(=O)(=O)C1", "properties": {"plogp": {"source": -2.35, "target": -0.39, "change": 1.96}, "qed": {"source": 0.77, "target": 0.91, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.51, "target": 0.93, "change": 0.42}, "mutag... | bbbp+plogp+qed | Cc1ccc(C(=O)[O-])cc1OC(C)C(=O)NC1CCS(=O)(=O)C1 | Cc1cccc(OC(C)C(=O)NC2CCS(=O)(=O)C2)c1C | {
"plogp": {
"source": -2.35,
"target": -0.39,
"change": 1.96
},
"qed": {
"source": 0.77,
"target": 0.91,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.51,
"target": 0.93,
"change": 0.42
},
"mutagenicity": {
... | 5 | train | seen | Cc1cccc(OC(C)C(=O)NC2CCS(=O)(=O)C2)c1C | bbbp+plogp+qed |
mumoinstruct:train:923035eecb26d241 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)N(CCC(=O)[O-])C(=O)N1CC[NH+]2CCCC2C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> CC(C)(C)N(CC1CCCCC1)C(=O)N1CC[NH+]2CCCC2C1 </SMILES> | {"source_smiles": "CC(C)(C)N(CCC(=O)[O-])C(=O)N1CC[NH+]2CCCC2C1", "properties": {"plogp": {"source": -5.13, "target": -1.9, "change": 3.23}, "qed": {"source": 0.7, "target": 0.83, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.26, "target": 0.89, "change": 0.63}, "mutagenic... | bbbp+plogp+qed | CC(C)(C)N(CCC(=O)[O-])C(=O)N1CC[NH+]2CCCC2C1 | CC(C)(C)N(CC1CCCCC1)C(=O)N1CC[NH+]2CCCC2C1 | {
"plogp": {
"source": -5.13,
"target": -1.9,
"change": 3.23
},
"qed": {
"source": 0.7,
"target": 0.83,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.26,
"target": 0.89,
"change": 0.63
},
"mutagenicity": {
... | 4 | train | seen | CC(C)(C)N(CC1CCCCC1)C(=O)N1CC[NH+]2CCCC2C1 | bbbp+plogp+qed |
mumoinstruct:train:b6cbb5a9396766b4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CNc1ccccc1C[NH+]1CCC(CO)CC1)N1CCOCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> CCc1ccccc1NCC(=O)N1CCOCC1 </SMILES> | {"source_smiles": "O=C(CNc1ccccc1C[NH+]1CCC(CO)CC1)N1CCOCC1", "properties": {"plogp": {"source": -2.13, "target": 0.9, "change": 3.03}, "qed": {"source": 0.66, "target": 0.88, "change": 0.22}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.56, "target": 1.0, "change": 0.44}, "mutagenicit... | bbbp+plogp+qed | O=C(CNc1ccccc1C[NH+]1CCC(CO)CC1)N1CCOCC1 | CCc1ccccc1NCC(=O)N1CCOCC1 | {
"plogp": {
"source": -2.13,
"target": 0.9,
"change": 3.03
},
"qed": {
"source": 0.66,
"target": 0.88,
"change": 0.22
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.56,
"target": 1,
"change": 0.44
},
"mutagenicity": {... | 0 | train | seen | CCc1ccccc1NCC(=O)N1CCOCC1 | bbbp+plogp+qed |
mumoinstruct:train:fc2d4e8cf8ccdf9a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NNC(=O)c1cccc(NC(=O)c2ccco2)c1)c1ccncc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> CCc1ccc(NC(=O)c2cccc(NC(=O)c3ccco3)c2)cc1 </SMILES> | {"source_smiles": "O=C(NNC(=O)c1cccc(NC(=O)c2ccco2)c1)c1ccncc1", "properties": {"plogp": {"source": 1.12, "target": 3.08, "change": 1.96}, "qed": {"source": 0.62, "target": 0.73, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.47, "target": 0.73, "change": 0.26}, "mutagenici... | bbbp+plogp+qed | O=C(NNC(=O)c1cccc(NC(=O)c2ccco2)c1)c1ccncc1 | CCc1ccc(NC(=O)c2cccc(NC(=O)c3ccco3)c2)cc1 | {
"plogp": {
"source": 1.12,
"target": 3.08,
"change": 1.96
},
"qed": {
"source": 0.62,
"target": 0.73,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.47,
"target": 0.73,
"change": 0.26
},
"mutagenicity": {
... | 0 | train | seen | CCc1ccc(NC(=O)c2cccc(NC(=O)c3ccco3)c2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:e3dcf41e6f22642b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#CC1CCCN1C(=O)CNC(=O)c1cnn[nH]1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> N#CC1CCCN1C(=O)CNC(=O)c1ccccc1 </SMILES> | {"source_smiles": "N#CC1CCCN1C(=O)CNC(=O)c1cnn[nH]1", "properties": {"plogp": {"source": -2.82, "target": -0.13, "change": 2.69}, "qed": {"source": 0.72, "target": 0.88, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.67, "target": 0.95, "change": 0.28}, "mutagenicity": {"so... | bbbp+plogp+qed | N#CC1CCCN1C(=O)CNC(=O)c1cnn[nH]1 | N#CC1CCCN1C(=O)CNC(=O)c1ccccc1 | {
"plogp": {
"source": -2.82,
"target": -0.13,
"change": 2.69
},
"qed": {
"source": 0.72,
"target": 0.88,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.67,
"target": 0.95,
"change": 0.28
},
"mutagenicity": {
... | 2 | train | seen | N#CC1CCCN1C(=O)CNC(=O)c1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:04042e9b482223d7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)C(C)(C)C1CCC[NH+](CC(N)=O)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should... | <SMILES> COC(=O)C(C)(C)C1CCC[NH+](CC(=O)N(C)c2ccccc2)C1 </SMILES> | {"source_smiles": "COC(=O)C(C)(C)C1CCC[NH+](CC(N)=O)C1", "properties": {"plogp": {"source": -4.45, "target": -2.15, "change": 2.3}, "qed": {"source": 0.62, "target": 0.82, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.72, "target": 0.92, "change": 0.2}, "mutagenicity": {"so... | bbbp+plogp+qed | COC(=O)C(C)(C)C1CCC[NH+](CC(N)=O)C1 | COC(=O)C(C)(C)C1CCC[NH+](CC(=O)N(C)c2ccccc2)C1 | {
"plogp": {
"source": -4.45,
"target": -2.15,
"change": 2.3
},
"qed": {
"source": 0.62,
"target": 0.82,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.72,
"target": 0.92,
"change": 0.2
},
"mutagenicity": {
... | 5 | train | seen | COC(=O)C(C)(C)C1CCC[NH+](CC(=O)N(C)c2ccccc2)C1 | bbbp+plogp+qed |
mumoinstruct:train:4f5025f98cb70aa5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(C)cc1N1CC(C(=O)NCCC[NH+](C)C)CC1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> COc1ccc(C)cc1N1CC(C(=O)NCC2CC2)CC1=O </SMILES> | {"source_smiles": "COc1ccc(C)cc1N1CC(C(=O)NCCC[NH+](C)C)CC1=O", "properties": {"plogp": {"source": -1.93, "target": 0.46, "change": 2.39}, "qed": {"source": 0.69, "target": 0.9, "change": 0.21}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.58, "target": 0.99, "change": 0.41}, "mutagenicit... | bbbp+plogp+qed | COc1ccc(C)cc1N1CC(C(=O)NCCC[NH+](C)C)CC1=O | COc1ccc(C)cc1N1CC(C(=O)NCC2CC2)CC1=O | {
"plogp": {
"source": -1.93,
"target": 0.46,
"change": 2.39
},
"qed": {
"source": 0.69,
"target": 0.9,
"change": 0.21
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.58,
"target": 0.99,
"change": 0.41
},
"mutagenicity": {
... | 5 | train | seen | COc1ccc(C)cc1N1CC(C(=O)NCC2CC2)CC1=O | bbbp+plogp+qed |
mumoinstruct:train:deddeb70a3894793 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)N1C=Cc2ccccc2C1CC(=O)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> CC(=O)N1C=Cc2ccccc2C1CC(=O)Nc1ccccc1 </SMILES> | {"source_smiles": "CC(=O)N1C=Cc2ccccc2C1CC(=O)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1", "properties": {"plogp": {"source": 0.14, "target": 1.53, "change": 1.39}, "qed": {"source": 0.57, "target": 0.94, "change": 0.37}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.33, "target": 0.99, "change": ... | bbbp+plogp+qed | CC(=O)N1C=Cc2ccccc2C1CC(=O)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1 | CC(=O)N1C=Cc2ccccc2C1CC(=O)Nc1ccccc1 | {
"plogp": {
"source": 0.14,
"target": 1.53,
"change": 1.39
},
"qed": {
"source": 0.57,
"target": 0.94,
"change": 0.37
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.33,
"target": 0.99,
"change": 0.66
},
"mutagenicity": {
... | 5 | train | seen | CC(=O)N1C=Cc2ccccc2C1CC(=O)Nc1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:93e073065afb4e2e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)C1=C(CN2CCC(C(N)=O)([NH+]3CCCCC3)CC2)NC(=O)NC1c1cccs1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase... | <SMILES> COC(=O)C1=C(CN2CCC(Cc3ccccc3)CC2)NC(=O)NC1c1cccs1 </SMILES> | {"source_smiles": "COC(=O)C1=C(CN2CCC(C(N)=O)([NH+]3CCCCC3)CC2)NC(=O)NC1c1cccs1", "properties": {"plogp": {"source": -3.03, "target": 1.06, "change": 4.09}, "qed": {"source": 0.44, "target": 0.7, "change": 0.26}, "drd2": {"source": 0.03, "target": 0.02, "change": -0.01}, "bbbp": {"source": 0.6, "target": 0.95, "change"... | bbbp+plogp+qed | COC(=O)C1=C(CN2CCC(C(N)=O)([NH+]3CCCCC3)CC2)NC(=O)NC1c1cccs1 | COC(=O)C1=C(CN2CCC(Cc3ccccc3)CC2)NC(=O)NC1c1cccs1 | {
"plogp": {
"source": -3.03,
"target": 1.06,
"change": 4.09
},
"qed": {
"source": 0.44,
"target": 0.7,
"change": 0.26
},
"drd2": {
"source": 0.03,
"target": 0.02,
"change": -0.01
},
"bbbp": {
"source": 0.6,
"target": 0.95,
"change": 0.35
},
"mutagenicit... | 5 | train | seen | COC(=O)C1=C(CN2CCC(Cc3ccccc3)CC2)NC(=O)NC1c1cccs1 | bbbp+plogp+qed |
mumoinstruct:train:84c4e4d9b5d3f4f0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH2+]C1(CO)CCC(N2CC[NH+](C(C)(C)C)CC2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> CC[NH2+]C1(COc2ccccc2)CCC(N2CC[NH+](C(C)(C)C)CC2)C1 </SMILES> | {"source_smiles": "CC[NH2+]C1(CO)CCC(N2CC[NH+](C(C)(C)C)CC2)C1", "properties": {"plogp": {"source": -5.46, "target": -3.09, "change": 2.37}, "qed": {"source": 0.61, "target": 0.79, "change": 0.18}, "drd2": {"source": 0.01, "target": 0.03, "change": 0.02}, "bbbp": {"source": 0.43, "target": 0.8, "change": 0.37}, "mutage... | bbbp+plogp+qed | CC[NH2+]C1(CO)CCC(N2CC[NH+](C(C)(C)C)CC2)C1 | CC[NH2+]C1(COc2ccccc2)CCC(N2CC[NH+](C(C)(C)C)CC2)C1 | {
"plogp": {
"source": -5.46,
"target": -3.09,
"change": 2.37
},
"qed": {
"source": 0.61,
"target": 0.79,
"change": 0.18
},
"drd2": {
"source": 0.01,
"target": 0.03,
"change": 0.02
},
"bbbp": {
"source": 0.43,
"target": 0.8,
"change": 0.37
},
"mutagenici... | 1 | train | seen | CC[NH2+]C1(COc2ccccc2)CCC(N2CC[NH+](C(C)(C)C)CC2)C1 | bbbp+plogp+qed |
mumoinstruct:train:21b00dc1a7fdbeb8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+]1CCN(C(=O)c2cccc(C#N)c2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should o... | <SMILES> N#Cc1cccc(C(=O)N2CCN(c3ncccn3)CC2)c1 </SMILES> | {"source_smiles": "C[NH+]1CCN(C(=O)c2cccc(C#N)c2)CC1", "properties": {"plogp": {"source": -2.26, "target": 0.6, "change": 2.86}, "qed": {"source": 0.71, "target": 0.83, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.35, "target": 0.97, "change": 0.62}, "mutagenicity": {"s... | bbbp+plogp+qed | C[NH+]1CCN(C(=O)c2cccc(C#N)c2)CC1 | N#Cc1cccc(C(=O)N2CCN(c3ncccn3)CC2)c1 | {
"plogp": {
"source": -2.26,
"target": 0.6,
"change": 2.86
},
"qed": {
"source": 0.71,
"target": 0.83,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.35,
"target": 0.97,
"change": 0.62
},
"mutagenicity":... | 0 | train | seen | N#Cc1cccc(C(=O)N2CCN(c3ncccn3)CC2)c1 | bbbp+plogp+qed |
mumoinstruct:train:064e68af3316bdc7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=S1(=O)NC(Cc2ccccc2)COc2cc(NCCO)ccc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> O=S1(=O)NC(Cc2ccccc2)COc2cc(Br)ccc21 </SMILES> | {"source_smiles": "O=S1(=O)NC(Cc2ccccc2)COc2cc(NCCO)ccc21", "properties": {"plogp": {"source": -4.1, "target": -3.09, "change": 1.01}, "qed": {"source": 0.76, "target": 0.89, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.58, "target": 0.83, "change": 0.25}, "mutagenicit... | bbbp+plogp+qed | O=S1(=O)NC(Cc2ccccc2)COc2cc(NCCO)ccc21 | O=S1(=O)NC(Cc2ccccc2)COc2cc(Br)ccc21 | {
"plogp": {
"source": -4.1,
"target": -3.09,
"change": 1.01
},
"qed": {
"source": 0.76,
"target": 0.89,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.58,
"target": 0.83,
"change": 0.25
},
"mutagenicity... | 4 | train | seen | O=S1(=O)NC(Cc2ccccc2)COc2cc(Br)ccc21 | bbbp+plogp+qed |
mumoinstruct:train:e7edb3113b5bc7a8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)CNC(=O)C(=O)NCC1CCCN1S(=O)(=O)c1cccs1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> O=C(NCC1CCCN1S(=O)(=O)c1cccs1)c1cccc(F)c1 </SMILES> | {"source_smiles": "CC(C)CNC(=O)C(=O)NCC1CCCN1S(=O)(=O)c1cccs1", "properties": {"plogp": {"source": -0.74, "target": 0.72, "change": 1.46}, "qed": {"source": 0.72, "target": 0.88, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.71, "target": 0.97, "change": 0.26}, "mutagenici... | bbbp+plogp+qed | CC(C)CNC(=O)C(=O)NCC1CCCN1S(=O)(=O)c1cccs1 | O=C(NCC1CCCN1S(=O)(=O)c1cccs1)c1cccc(F)c1 | {
"plogp": {
"source": -0.74,
"target": 0.72,
"change": 1.46
},
"qed": {
"source": 0.72,
"target": 0.88,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.71,
"target": 0.97,
"change": 0.26
},
"mutagenicity": {
... | 0 | train | seen | O=C(NCC1CCCN1S(=O)(=O)c1cccs1)c1cccc(F)c1 | bbbp+plogp+qed |
mumoinstruct:train:5e652e926d46dbdb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC(NC(=O)c1cccc(C[NH+]2CCCC2)c1)C(=O)N1CCOCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> CCC(NC(=O)c1cccc(C#N)c1)C(=O)N1CCOCC1 </SMILES> | {"source_smiles": "CCC(NC(=O)c1cccc(C[NH+]2CCCC2)c1)C(=O)N1CCOCC1", "properties": {"plogp": {"source": -2.18, "target": -0.28, "change": 1.9}, "qed": {"source": 0.76, "target": 0.9, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.18, "target": 0.8, "change": 0.62}, "mutageni... | bbbp+plogp+qed | CCC(NC(=O)c1cccc(C[NH+]2CCCC2)c1)C(=O)N1CCOCC1 | CCC(NC(=O)c1cccc(C#N)c1)C(=O)N1CCOCC1 | {
"plogp": {
"source": -2.18,
"target": -0.28,
"change": 1.9
},
"qed": {
"source": 0.76,
"target": 0.9,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.18,
"target": 0.8,
"change": 0.62
},
"mutagenicity": {
... | 2 | train | seen | CCC(NC(=O)c1cccc(C#N)c1)C(=O)N1CCOCC1 | bbbp+plogp+qed |
mumoinstruct:train:2cf41b5e43f2d884 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1=C(C#N)C(=O)N(CCN2CCOCC2)C(=O)C1=CNc1cc(C(=O)[O-])ccc1Cl </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase ... | <SMILES> CC1=C(C#N)C(=O)N(CCN2CCOCC2)C(=O)C1=CNc1ccccc1F </SMILES> | {"source_smiles": "CC1=C(C#N)C(=O)N(CCN2CCOCC2)C(=O)C1=CNc1cc(C(=O)[O-])ccc1Cl", "properties": {"plogp": {"source": -1.09, "target": 0.21, "change": 1.3}, "qed": {"source": 0.5, "target": 0.61, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.4, "target": 0.96, "change": 0.... | bbbp+plogp+qed | CC1=C(C#N)C(=O)N(CCN2CCOCC2)C(=O)C1=CNc1cc(C(=O)[O-])ccc1Cl | CC1=C(C#N)C(=O)N(CCN2CCOCC2)C(=O)C1=CNc1ccccc1F | {
"plogp": {
"source": -1.09,
"target": 0.21,
"change": 1.3
},
"qed": {
"source": 0.5,
"target": 0.61,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.4,
"target": 0.96,
"change": 0.56
},
"mutagenicity": {... | 2 | train | seen | CC1=C(C#N)C(=O)N(CCN2CCOCC2)C(=O)C1=CNc1ccccc1F | bbbp+plogp+qed |
mumoinstruct:train:2a0786960c13aec0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+]1CCC(NC(=O)Nc2ccccc2C(=O)NC(C)(C)C)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CSC1CCC(NC(=O)Nc2ccccc2C(=O)NC(C)(C)C)C1 </SMILES> | {"source_smiles": "CC[NH+]1CCC(NC(=O)Nc2ccccc2C(=O)NC(C)(C)C)CC1", "properties": {"plogp": {"source": -0.77, "target": 0.94, "change": 1.71}, "qed": {"source": 0.66, "target": 0.78, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.6, "target": 0.96, "change": 0.36}, "mutag... | bbbp+plogp+qed | CC[NH+]1CCC(NC(=O)Nc2ccccc2C(=O)NC(C)(C)C)CC1 | CSC1CCC(NC(=O)Nc2ccccc2C(=O)NC(C)(C)C)C1 | {
"plogp": {
"source": -0.77,
"target": 0.94,
"change": 1.71
},
"qed": {
"source": 0.66,
"target": 0.78,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.6,
"target": 0.96,
"change": 0.36
},
"mutagenicity"... | 5 | train | seen | CSC1CCC(NC(=O)Nc2ccccc2C(=O)NC(C)(C)C)C1 | bbbp+plogp+qed |
mumoinstruct:train:ec67b123c10cde74 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (pena... | <SMILES> COc1ccc2[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": -19.01, "change": 9.8}, "qed": {"source": 0.26, "target": 0.58, "change": 0.32}, "drd2": {"source": 0.04, "target": 0.94, "change": 0.9}, "bbbp": {"source": 0.57... | bbbp+plogp+qed | Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 | COc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -28.81,
"target": -19.01,
"change": 9.8
},
"qed": {
"source": 0.26,
"target": 0.58,
"change": 0.32
},
"drd2": {
"source": 0.04,
"target": 0.94,
"change": 0.9
},
"bbbp": {
"source": 0.57,
"target": 0.92,
"change": 0.35
},
"mutagenic... | 0 | train | seen | COc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | bbbp+plogp+qed |
mumoinstruct:train:5a1ce13bfe757c9c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(C)S3(=O)=O)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)S3(=O)=O)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -1.71, "target": -0.36, "change": 1.35}, "qed": {"source": 0.8, "target": 0.93, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.57, "target": 0.86, "change": 0.29}, "mu... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCN(C)S3(=O)=O)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(-n3ccnc3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.71,
"target": -0.36,
"change": 1.35
},
"qed": {
"source": 0.8,
"target": 0.93,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.57,
"target": 0.86,
"change": 0.29
},
"mutagenicity": {
... | 4 | train | seen | CC(=O)NCC1CN(c2ccc(-n3ccnc3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:836c75b40ebfdb92 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=c1[nH]nc2c3c(cccc13)N=C(CN1CCN(S(=O)(=O)c3ccc(F)cc3)CC1)N2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase... | <SMILES> O=c1[nH]nc2c3c(cccc13)N=C(CN1CCC(c3ccccc3)CC1)N2 </SMILES> | {"source_smiles": "O=c1[nH]nc2c3c(cccc13)N=C(CN1CCN(S(=O)(=O)c3ccc(F)cc3)CC1)N2", "properties": {"plogp": {"source": -21.22, "target": -19.97, "change": 1.25}, "qed": {"source": 0.63, "target": 0.75, "change": 0.12}, "drd2": {"source": 0.17, "target": 0.84, "change": 0.67}, "bbbp": {"source": 0.74, "target": 0.98, "cha... | bbbp+plogp+qed | O=c1[nH]nc2c3c(cccc13)N=C(CN1CCN(S(=O)(=O)c3ccc(F)cc3)CC1)N2 | O=c1[nH]nc2c3c(cccc13)N=C(CN1CCC(c3ccccc3)CC1)N2 | {
"plogp": {
"source": -21.22,
"target": -19.97,
"change": 1.25
},
"qed": {
"source": 0.63,
"target": 0.75,
"change": 0.12
},
"drd2": {
"source": 0.17,
"target": 0.84,
"change": 0.67
},
"bbbp": {
"source": 0.74,
"target": 0.98,
"change": 0.24
},
"mutagen... | 0 | train | seen | O=c1[nH]nc2c3c(cccc13)N=C(CN1CCC(c3ccccc3)CC1)N2 | 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)c1ccc(Cl)c(Cl)c1 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -18.74, "change": 2.86}, "qed": {"source": 0.34, "target": 0.57, "change": 0.23}, "drd2": {"source": 0.06, "target": 0.95, "change": 0.89}, "bbbp": {"source": 0.52, "target": 0.78, "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)c1ccc(Cl)c(Cl)c1 | {
"plogp": {
"source": -21.6,
"target": -18.74,
"change": 2.86
},
"qed": {
"source": 0.34,
"target": 0.57,
"change": 0.23
},
"drd2": {
"source": 0.06,
"target": 0.95,
"change": 0.89
},
"bbbp": {
"source": 0.52,
"target": 0.78,
"change": 0.26
},
"mutageni... | 4 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccc(Cl)c(Cl)c1 | bbbp+plogp+qed |
mumoinstruct:train:d3609b6674e3fcbc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C([O-])c1ccc(Cn2c(=O)sn(CCCl)c2=O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> NCc1ccc(Cn2c(=O)sn(CCCl)c2=O)cc1 </SMILES> | {"source_smiles": "O=C([O-])c1ccc(Cn2c(=O)sn(CCCl)c2=O)cc1", "properties": {"plogp": {"source": -1.88, "target": -0.63, "change": 1.25}, "qed": {"source": 0.71, "target": 0.83, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.35, "target": 0.71, "change": 0.36}, "mutagenicity... | bbbp+plogp+qed | O=C([O-])c1ccc(Cn2c(=O)sn(CCCl)c2=O)cc1 | NCc1ccc(Cn2c(=O)sn(CCCl)c2=O)cc1 | {
"plogp": {
"source": -1.88,
"target": -0.63,
"change": 1.25
},
"qed": {
"source": 0.71,
"target": 0.83,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.35,
"target": 0.71,
"change": 0.36
},
"mutagenicity": {
... | 0 | train | seen | NCc1ccc(Cn2c(=O)sn(CCCl)c2=O)cc1 | bbbp+plogp+qed |
mumoinstruct:train:46585041d3e18b5e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)N1CCN(C)CC1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> Cn1c(C2CCOCC2)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O </SMILES> | {"source_smiles": "CC(=O)N1CCN(C)CC1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C", "properties": {"plogp": {"source": -1.25, "target": 0.23, "change": 1.48}, "qed": {"source": 0.75, "target": 0.86, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.62, "target": 0.9, "change": 0.28}, "... | bbbp+plogp+qed | CC(=O)N1CCN(C)CC1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C | Cn1c(C2CCOCC2)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O | {
"plogp": {
"source": -1.25,
"target": 0.23,
"change": 1.48
},
"qed": {
"source": 0.75,
"target": 0.86,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.62,
"target": 0.9,
"change": 0.28
},
"mutagenicity": {
... | 4 | train | seen | Cn1c(C2CCOCC2)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O | bbbp+plogp+qed |
mumoinstruct:train:c914d55bd33956b4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)CS(=O)(=O)c1ccc(-c2ccc(S(=O)(=O)CC(=O)O)cc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> COc1cccc(-c2ccc(S(=O)(=O)CC(=O)O)cc2)c1 </SMILES> | {"source_smiles": "O=C(O)CS(=O)(=O)c1ccc(-c2ccc(S(=O)(=O)CC(=O)O)cc2)cc1", "properties": {"plogp": {"source": 0.37, "target": 1.49, "change": 1.12}, "qed": {"source": 0.7, "target": 0.92, "change": 0.22}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.47, "target": 0.71, "change": 0.24}, "m... | bbbp+plogp+qed | O=C(O)CS(=O)(=O)c1ccc(-c2ccc(S(=O)(=O)CC(=O)O)cc2)cc1 | COc1cccc(-c2ccc(S(=O)(=O)CC(=O)O)cc2)c1 | {
"plogp": {
"source": 0.37,
"target": 1.49,
"change": 1.12
},
"qed": {
"source": 0.7,
"target": 0.92,
"change": 0.22
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.47,
"target": 0.71,
"change": 0.24
},
"mutagenicity": {
... | 2 | train | seen | COc1cccc(-c2ccc(S(=O)(=O)CC(=O)O)cc2)c1 | bbbp+plogp+qed |
mumoinstruct:train:a8826e47328d2ef9 | 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> Cc1cccc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)n1 </SMILES> | {"source_smiles": "Cc1ccc(C(=O)NNC(=O)c2ccncc2)cc1S(=O)(=O)N1CCOCC1", "properties": {"plogp": {"source": -0.14, "target": 0.97, "change": 1.11}, "qed": {"source": 0.72, "target": 0.88, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.35, "target": 0.85, "change": 0.5}, "mutag... | bbbp+plogp+qed | Cc1ccc(C(=O)NNC(=O)c2ccncc2)cc1S(=O)(=O)N1CCOCC1 | Cc1cccc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)n1 | {
"plogp": {
"source": -0.14,
"target": 0.97,
"change": 1.11
},
"qed": {
"source": 0.72,
"target": 0.88,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.35,
"target": 0.85,
"change": 0.5
},
"mutagenicity": {
... | 4 | train | seen | Cc1cccc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)n1 | bbbp+plogp+qed |
mumoinstruct:train:3fbc346a02f2c19f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)[NH+]1CCc2c(cc(C(=O)[O-])n2C)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> CCCNC(=O)c1cc2c(n1C)CC[NH+](C(C)C)C2 </SMILES> | {"source_smiles": "CC(C)[NH+]1CCc2c(cc(C(=O)[O-])n2C)C1", "properties": {"plogp": {"source": -4.94, "target": -2.57, "change": 2.37}, "qed": {"source": 0.68, "target": 0.82, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.24, "target": 0.8, "change": 0.56}, "mutagenicity":... | bbbp+plogp+qed | CC(C)[NH+]1CCc2c(cc(C(=O)[O-])n2C)C1 | CCCNC(=O)c1cc2c(n1C)CC[NH+](C(C)C)C2 | {
"plogp": {
"source": -4.94,
"target": -2.57,
"change": 2.37
},
"qed": {
"source": 0.68,
"target": 0.82,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.24,
"target": 0.8,
"change": 0.56
},
"mutagenicity"... | 0 | train | seen | CCCNC(=O)c1cc2c(n1C)CC[NH+](C(C)C)C2 | bbbp+plogp+qed |
mumoinstruct:train:cbc4efc41ab46106 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+]1CCN(C(=O)c2cc(C(=O)N3CC[NH+](C)CC3)cc([N+](=O)[O-])c2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and incr... | <SMILES> Cc1cc(C(=O)N2CC[NH+](C)CC2)cc([N+](=O)[O-])c1 </SMILES> | {"source_smiles": "C[NH+]1CCN(C(=O)c2cc(C(=O)N3CC[NH+](C)CC3)cc([N+](=O)[O-])c2)CC1", "properties": {"plogp": {"source": -4.61, "target": -2.09, "change": 2.52}, "qed": {"source": 0.45, "target": 0.6, "change": 0.15}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.1, "target": 0.68, "cha... | bbbp+plogp+qed | C[NH+]1CCN(C(=O)c2cc(C(=O)N3CC[NH+](C)CC3)cc([N+](=O)[O-])c2)CC1 | Cc1cc(C(=O)N2CC[NH+](C)CC2)cc([N+](=O)[O-])c1 | {
"plogp": {
"source": -4.61,
"target": -2.09,
"change": 2.52
},
"qed": {
"source": 0.45,
"target": 0.6,
"change": 0.15
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.1,
"target": 0.68,
"change": 0.58
},
"mutagenicity"... | 5 | train | seen | Cc1cc(C(=O)N2CC[NH+](C)CC2)cc([N+](=O)[O-])c1 | bbbp+plogp+qed |
mumoinstruct:train:f31b7a5baa1173b3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NS(=O)(=O)c1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)C(=O)OC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase... | <SMILES> CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1 </SMILES> | {"source_smiles": "CC(=O)NS(=O)(=O)c1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)C(=O)OC2)cc1", "properties": {"plogp": {"source": 0.14, "target": 1.35, "change": 1.21}, "qed": {"source": 0.7, "target": 0.82, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.3, "target": 0.76, "change": ... | bbbp+plogp+qed | CC(=O)NS(=O)(=O)c1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)C(=O)OC2)cc1 | CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1 | {
"plogp": {
"source": 0.14,
"target": 1.35,
"change": 1.21
},
"qed": {
"source": 0.7,
"target": 0.82,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.3,
"target": 0.76,
"change": 0.46
},
"mutagenicity": ... | 2 | train | seen | CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:4a2349df50a9c8dc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(CCO)C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> CN(C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1)C1CCC1 </SMILES> | {"source_smiles": "CN(CCO)C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1", "properties": {"plogp": {"source": 0.09, "target": 1.19, "change": 1.1}, "qed": {"source": 0.77, "target": 0.91, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.7, "target": 0.95, "change": 0.25}, "mutagenicity": {... | bbbp+plogp+qed | CN(CCO)C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1 | CN(C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1)C1CCC1 | {
"plogp": {
"source": 0.09,
"target": 1.19,
"change": 1.1
},
"qed": {
"source": 0.77,
"target": 0.91,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.7,
"target": 0.95,
"change": 0.25
},
"mutagenicity": {
"... | 1 | train | seen | CN(C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1)C1CCC1 | bbbp+plogp+qed |
mumoinstruct:train:3de4d452000ccf35 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)C1CCC(NC(=O)NC(c2ccc(F)cc2)C2CCCO2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> CC(C)NC(=O)NC(c1ccc(F)cc1)C1CCCO1 </SMILES> | {"source_smiles": "C[NH+](C)C1CCC(NC(=O)NC(c2ccc(F)cc2)C2CCCO2)C1", "properties": {"plogp": {"source": -2.08, "target": 0.51, "change": 2.59}, "qed": {"source": 0.75, "target": 0.89, "change": 0.14}, "drd2": {"source": 0.04, "target": 0.0, "change": -0.04}, "bbbp": {"source": 0.64, "target": 0.97, "change": 0.33}, "mut... | bbbp+plogp+qed | C[NH+](C)C1CCC(NC(=O)NC(c2ccc(F)cc2)C2CCCO2)C1 | CC(C)NC(=O)NC(c1ccc(F)cc1)C1CCCO1 | {
"plogp": {
"source": -2.08,
"target": 0.51,
"change": 2.59
},
"qed": {
"source": 0.75,
"target": 0.89,
"change": 0.14
},
"drd2": {
"source": 0.04,
"target": 0,
"change": -0.04
},
"bbbp": {
"source": 0.64,
"target": 0.97,
"change": 0.33
},
"mutagenicity... | 2 | train | seen | CC(C)NC(=O)NC(c1ccc(F)cc1)C1CCCO1 | bbbp+plogp+qed |
mumoinstruct:train:080b043622fcacc8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=O)C1C2CCC(O2)C1C(=O)O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> Cc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=O)CCl </SMILES> | {"source_smiles": "Cc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=O)C1C2CCC(O2)C1C(=O)O", "properties": {"plogp": {"source": -0.47, "target": 2.31, "change": 2.78}, "qed": {"source": 0.74, "target": 0.85, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.75, "target": 0.96, "change": 0.21}, ... | bbbp+plogp+qed | Cc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=O)C1C2CCC(O2)C1C(=O)O | Cc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=O)CCl | {
"plogp": {
"source": -0.47,
"target": 2.31,
"change": 2.78
},
"qed": {
"source": 0.74,
"target": 0.85,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.75,
"target": 0.96,
"change": 0.21
},
"mutagenicity": {
... | 0 | train | seen | Cc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=O)CCl | bbbp+plogp+qed |
mumoinstruct:train:90c1725db15511a6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cccc(-c2csc(N3CCN(CC(=O)NNC(=O)c4ccco4)CC3)n2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> COc1cccc(-c2csc(N3CCN(Cc4ccccc4)CC3)n2)c1 </SMILES> | {"source_smiles": "COc1cccc(-c2csc(N3CCN(CC(=O)NNC(=O)c4ccco4)CC3)n2)c1", "properties": {"plogp": {"source": 0.7, "target": 2.71, "change": 2.01}, "qed": {"source": 0.56, "target": 0.68, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.67, "change": 0.66}, "bbbp": {"source": 0.56, "target": 0.97, "change": 0.41}, ... | bbbp+plogp+qed | COc1cccc(-c2csc(N3CCN(CC(=O)NNC(=O)c4ccco4)CC3)n2)c1 | COc1cccc(-c2csc(N3CCN(Cc4ccccc4)CC3)n2)c1 | {
"plogp": {
"source": 0.7,
"target": 2.71,
"change": 2.01
},
"qed": {
"source": 0.56,
"target": 0.68,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0.67,
"change": 0.66
},
"bbbp": {
"source": 0.56,
"target": 0.97,
"change": 0.41
},
"mutagenicity... | 5 | train | seen | COc1cccc(-c2csc(N3CCN(Cc4ccccc4)CC3)n2)c1 | bbbp+plogp+qed |
mumoinstruct:train:d66c1db56c49dcd1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)C(=O)Nc1cccnc1C(=O)Nc1nccs1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should o... | <SMILES> CC=C(C)C(=O)Nc1cccnc1C(=O)Nc1nccs1 </SMILES> | {"source_smiles": "O=C(O)C(=O)Nc1cccnc1C(=O)Nc1nccs1", "properties": {"plogp": {"source": -0.07, "target": 0.99, "change": 1.06}, "qed": {"source": 0.72, "target": 0.85, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.47, "target": 0.85, "change": 0.38}, "mutagenicity": {"so... | bbbp+plogp+qed | O=C(O)C(=O)Nc1cccnc1C(=O)Nc1nccs1 | CC=C(C)C(=O)Nc1cccnc1C(=O)Nc1nccs1 | {
"plogp": {
"source": -0.07,
"target": 0.99,
"change": 1.06
},
"qed": {
"source": 0.72,
"target": 0.85,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.47,
"target": 0.85,
"change": 0.38
},
"mutagenicity": {
... | 0 | train | seen | CC=C(C)C(=O)Nc1cccnc1C(=O)Nc1nccs1 | bbbp+plogp+qed |
mumoinstruct:train:f627a3b94fa9855c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COCOc1ccc(OC)cc1C[NH+]1CCCCC([NH+]2CCCC2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> COCOc1ccc(OC)cc1C[NH+]1CC2CCCCC2C1 </SMILES> | {"source_smiles": "COCOc1ccc(OC)cc1C[NH+]1CCCCC([NH+]2CCCC2)C1", "properties": {"plogp": {"source": -7.29, "target": -1.5, "change": 5.79}, "qed": {"source": 0.69, "target": 0.81, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.21, "target": 0.75, "change": 0.54}, "mutage... | bbbp+plogp+qed | COCOc1ccc(OC)cc1C[NH+]1CCCCC([NH+]2CCCC2)C1 | COCOc1ccc(OC)cc1C[NH+]1CC2CCCCC2C1 | {
"plogp": {
"source": -7.29,
"target": -1.5,
"change": 5.79
},
"qed": {
"source": 0.69,
"target": 0.81,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.21,
"target": 0.75,
"change": 0.54
},
"mutagenicity... | 1 | train | seen | COCOc1ccc(OC)cc1C[NH+]1CC2CCCCC2C1 | bbbp+plogp+qed |
mumoinstruct:train:c0f02e17cac03959 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNS(=O)(=O)c1ccc(OCCCN2CCN(c3cc(=O)n(C)c(=O)n3C)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> Cn1c(N2CCN(CCCOc3ccc(Cl)cc3)CC2)cc(=O)n(C)c1=O </SMILES> | {"source_smiles": "CNS(=O)(=O)c1ccc(OCCCN2CCN(c3cc(=O)n(C)c(=O)n3C)CC2)cc1", "properties": {"plogp": {"source": -1.11, "target": 0.34, "change": 1.45}, "qed": {"source": 0.54, "target": 0.69, "change": 0.15}, "drd2": {"source": 0.07, "target": 0.43, "change": 0.36}, "bbbp": {"source": 0.72, "target": 0.96, "change": 0.... | bbbp+plogp+qed | CNS(=O)(=O)c1ccc(OCCCN2CCN(c3cc(=O)n(C)c(=O)n3C)CC2)cc1 | Cn1c(N2CCN(CCCOc3ccc(Cl)cc3)CC2)cc(=O)n(C)c1=O | {
"plogp": {
"source": -1.11,
"target": 0.34,
"change": 1.45
},
"qed": {
"source": 0.54,
"target": 0.69,
"change": 0.15
},
"drd2": {
"source": 0.07,
"target": 0.43,
"change": 0.36
},
"bbbp": {
"source": 0.72,
"target": 0.96,
"change": 0.24
},
"mutagenici... | 1 | train | seen | Cn1c(N2CCN(CCCOc3ccc(Cl)cc3)CC2)cc(=O)n(C)c1=O | bbbp+plogp+qed |
mumoinstruct:train:c0aef44ae64526f7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)C1(CNC(=O)C(=O)Nc2cc(F)c(F)cc2F)CCOCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CSC1(CNC(=O)C(=O)Nc2cc(F)c(F)cc2F)CCOCC1 </SMILES> | {"source_smiles": "C[NH+](C)C1(CNC(=O)C(=O)Nc2cc(F)c(F)cc2F)CCOCC1", "properties": {"plogp": {"source": -2.09, "target": 0.02, "change": 2.11}, "qed": {"source": 0.52, "target": 0.64, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.5, "target": 0.95, "change": 0.45}, "mutage... | bbbp+plogp+qed | C[NH+](C)C1(CNC(=O)C(=O)Nc2cc(F)c(F)cc2F)CCOCC1 | CSC1(CNC(=O)C(=O)Nc2cc(F)c(F)cc2F)CCOCC1 | {
"plogp": {
"source": -2.09,
"target": 0.02,
"change": 2.11
},
"qed": {
"source": 0.52,
"target": 0.64,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.5,
"target": 0.95,
"change": 0.45
},
"mutagenicity": {
... | 5 | train | seen | CSC1(CNC(=O)C(=O)Nc2cc(F)c(F)cc2F)CCOCC1 | bbbp+plogp+qed |
mumoinstruct:train:e3f8d333db01af18 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)C1CCCN1S(=O)(=O)c1ccc2nc(O)c(O)nc2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> O=C(O)C1CCCN1S(=O)(=O)c1ccc2ccccc2c1 </SMILES> | {"source_smiles": "O=C(O)C1CCCN1S(=O)(=O)c1ccc2nc(O)c(O)nc2c1", "properties": {"plogp": {"source": -1.31, "target": 0.79, "change": 2.1}, "qed": {"source": 0.72, "target": 0.94, "change": 0.22}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.29, "target": 0.56, "change": 0.27}, "mutagenicit... | bbbp+plogp+qed | O=C(O)C1CCCN1S(=O)(=O)c1ccc2nc(O)c(O)nc2c1 | O=C(O)C1CCCN1S(=O)(=O)c1ccc2ccccc2c1 | {
"plogp": {
"source": -1.31,
"target": 0.79,
"change": 2.1
},
"qed": {
"source": 0.72,
"target": 0.94,
"change": 0.22
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.29,
"target": 0.56,
"change": 0.27
},
"mutagenicity": {
... | 1 | train | seen | O=C(O)C1CCCN1S(=O)(=O)c1ccc2ccccc2c1 | bbbp+plogp+qed |
mumoinstruct:train:751e66b42605adda | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C(=O)N(C)CC(=O)NC1CC1)N1CC[NH+](C)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> CC(C)C(=O)N1CCN(C(C)C(=O)N(C)CC(=O)NC2CC2)CC1 </SMILES> | {"source_smiles": "CC(C(=O)N(C)CC(=O)NC1CC1)N1CC[NH+](C)CC1", "properties": {"plogp": {"source": -4.07, "target": -1.18, "change": 2.89}, "qed": {"source": 0.61, "target": 0.73, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.37, "target": 0.82, "change": 0.45}, "mutagenicit... | bbbp+plogp+qed | CC(C(=O)N(C)CC(=O)NC1CC1)N1CC[NH+](C)CC1 | CC(C)C(=O)N1CCN(C(C)C(=O)N(C)CC(=O)NC2CC2)CC1 | {
"plogp": {
"source": -4.07,
"target": -1.18,
"change": 2.89
},
"qed": {
"source": 0.61,
"target": 0.73,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.37,
"target": 0.82,
"change": 0.45
},
"mutagenicity": {
... | 4 | train | seen | CC(C)C(=O)N1CCN(C(C)C(=O)N(C)CC(=O)NC2CC2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:32f7a5d6a3f5f2eb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(C)C(=O)O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C </SMILES> | {"source_smiles": "Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(C)C(=O)O", "properties": {"plogp": {"source": -1.02, "target": 0.32, "change": 1.34}, "qed": {"source": 0.54, "target": 0.9, "change": 0.36}, "drd2": {"source": 0.03, "target": 0.24, "change": 0.21}, "bbbp": {"source": 0.24, "target": 0.82, "change": 0.5... | bbbp+plogp+qed | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(C)C(=O)O | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C | {
"plogp": {
"source": -1.02,
"target": 0.32,
"change": 1.34
},
"qed": {
"source": 0.54,
"target": 0.9,
"change": 0.36
},
"drd2": {
"source": 0.03,
"target": 0.24,
"change": 0.21
},
"bbbp": {
"source": 0.24,
"target": 0.82,
"change": 0.58
},
"mutagenicit... | 2 | train | seen | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C | bbbp+plogp+qed |
mumoinstruct:train:e373d5fa1d2db738 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)CCC(=O)NNC(=O)C1CCC[NH+](C)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> CC(C)CCC(=O)NNC(=O)C1CCCC(C)C1 </SMILES> | {"source_smiles": "CC(C)CCC(=O)NNC(=O)C1CCC[NH+](C)C1", "properties": {"plogp": {"source": -3.34, "target": 0.31, "change": 3.65}, "qed": {"source": 0.59, "target": 0.76, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.54, "target": 0.98, "change": 0.44}, "mutagenicity": {"s... | bbbp+plogp+qed | CC(C)CCC(=O)NNC(=O)C1CCC[NH+](C)C1 | CC(C)CCC(=O)NNC(=O)C1CCCC(C)C1 | {
"plogp": {
"source": -3.34,
"target": 0.31,
"change": 3.65
},
"qed": {
"source": 0.59,
"target": 0.76,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.54,
"target": 0.98,
"change": 0.44
},
"mutagenicity": {
... | 1 | train | seen | CC(C)CCC(=O)NNC(=O)C1CCCC(C)C1 | bbbp+plogp+qed |
mumoinstruct:train:315dfc43816d3a24 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCN1C(=O)c2cc(C(=O)N3CCC([NH+]4CCCCC4)CC3)nn2CC1(C)C(=O)NC1CCCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and incr... | <SMILES> CCN1C(=O)c2cc(C(=O)N3CCCCC3)nn2CC1(C)C(=O)NC1CCCC1 </SMILES> | {"source_smiles": "CCN1C(=O)c2cc(C(=O)N3CCC([NH+]4CCCCC4)CC3)nn2CC1(C)C(=O)NC1CCCC1", "properties": {"plogp": {"source": -2.32, "target": -0.36, "change": 1.96}, "qed": {"source": 0.65, "target": 0.83, "change": 0.18}, "drd2": {"source": 0.02, "target": 0.0, "change": -0.02}, "bbbp": {"source": 0.28, "target": 0.94, "c... | bbbp+plogp+qed | CCN1C(=O)c2cc(C(=O)N3CCC([NH+]4CCCCC4)CC3)nn2CC1(C)C(=O)NC1CCCC1 | CCN1C(=O)c2cc(C(=O)N3CCCCC3)nn2CC1(C)C(=O)NC1CCCC1 | {
"plogp": {
"source": -2.32,
"target": -0.36,
"change": 1.96
},
"qed": {
"source": 0.65,
"target": 0.83,
"change": 0.18
},
"drd2": {
"source": 0.02,
"target": 0,
"change": -0.02
},
"bbbp": {
"source": 0.28,
"target": 0.94,
"change": 0.66
},
"mutagenicit... | 5 | train | seen | CCN1C(=O)c2cc(C(=O)N3CCCCC3)nn2CC1(C)C(=O)NC1CCCC1 | bbbp+plogp+qed |
mumoinstruct:train:c3f5e934bf3cb8e2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCCC[NH+]1CCC(NC(=O)c2c[nH]c3nccc(Cl)c23)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> CCSC1CCC(NC(=O)c2c[nH]c3nccc(Cl)c23)C1 </SMILES> | {"source_smiles": "CCCC[NH+]1CCC(NC(=O)c2c[nH]c3nccc(Cl)c23)CC1", "properties": {"plogp": {"source": -1.14, "target": 0.37, "change": 1.51}, "qed": {"source": 0.78, "target": 0.9, "change": 0.12}, "drd2": {"source": 0.18, "target": 0.04, "change": -0.14}, "bbbp": {"source": 0.51, "target": 0.92, "change": 0.41}, "mutag... | bbbp+plogp+qed | CCCC[NH+]1CCC(NC(=O)c2c[nH]c3nccc(Cl)c23)CC1 | CCSC1CCC(NC(=O)c2c[nH]c3nccc(Cl)c23)C1 | {
"plogp": {
"source": -1.14,
"target": 0.37,
"change": 1.51
},
"qed": {
"source": 0.78,
"target": 0.9,
"change": 0.12
},
"drd2": {
"source": 0.18,
"target": 0.04,
"change": -0.14
},
"bbbp": {
"source": 0.51,
"target": 0.92,
"change": 0.41
},
"mutagenici... | 5 | train | seen | CCSC1CCC(NC(=O)c2c[nH]c3nccc(Cl)c23)C1 | bbbp+plogp+qed |
mumoinstruct:train:1520600a30e468ca | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(-c2n[nH]c(=S)n2CCC(=O)NC2CCC([NH+](C)C)C2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> COc1ccc(-c2n[nH]c(=S)n2CCC(=O)NCC2CCCCC2)cc1 </SMILES> | {"source_smiles": "COc1ccc(-c2n[nH]c(=S)n2CCC(=O)NC2CCC([NH+](C)C)C2)cc1", "properties": {"plogp": {"source": -1.67, "target": 2.03, "change": 3.7}, "qed": {"source": 0.62, "target": 0.73, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.21, "target": 0.85, "change": 0.64}, "... | bbbp+plogp+qed | COc1ccc(-c2n[nH]c(=S)n2CCC(=O)NC2CCC([NH+](C)C)C2)cc1 | COc1ccc(-c2n[nH]c(=S)n2CCC(=O)NCC2CCCCC2)cc1 | {
"plogp": {
"source": -1.67,
"target": 2.03,
"change": 3.7
},
"qed": {
"source": 0.62,
"target": 0.73,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.21,
"target": 0.85,
"change": 0.64
},
"mutagenicity": {
... | 5 | train | seen | COc1ccc(-c2n[nH]c(=S)n2CCC(=O)NCC2CCCCC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:16268be024c06fa8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> [NH3+]Cc1ccc(OCCO)cn1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain ... | <SMILES> CC(C)CCOc1ccc(C[NH3+])nc1 </SMILES> | {"source_smiles": "[NH3+]Cc1ccc(OCCO)cn1", "properties": {"plogp": {"source": -2.11, "target": -0.48, "change": 1.63}, "qed": {"source": 0.62, "target": 0.77, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.19, "target": 0.65, "change": 0.46}, "mutagenicity": {"source": 0.03... | bbbp+plogp+qed | [NH3+]Cc1ccc(OCCO)cn1 | CC(C)CCOc1ccc(C[NH3+])nc1 | {
"plogp": {
"source": -2.11,
"target": -0.48,
"change": 1.63
},
"qed": {
"source": 0.62,
"target": 0.77,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.19,
"target": 0.65,
"change": 0.46
},
"mutagenicity": {
... | 4 | train | seen | CC(C)CCOc1ccc(C[NH3+])nc1 | bbbp+plogp+qed |
mumoinstruct:train:ae0d464318b97f60 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#Cc1cncc(OCC2CCN2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain ... | <SMILES> FC(F)(F)c1cccc(C#Cc2cncc(OCC3CCN3)c2)c1 </SMILES> | {"source_smiles": "N#Cc1cncc(OCC2CCN2)c1", "properties": {"plogp": {"source": -1.07, "target": 0.68, "change": 1.75}, "qed": {"source": 0.76, "target": 0.88, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.06, "change": 0.05}, "bbbp": {"source": 0.67, "target": 0.94, "change": 0.27}, "mutagenicity": {"source": 0.... | bbbp+plogp+qed | N#Cc1cncc(OCC2CCN2)c1 | FC(F)(F)c1cccc(C#Cc2cncc(OCC3CCN3)c2)c1 | {
"plogp": {
"source": -1.07,
"target": 0.68,
"change": 1.75
},
"qed": {
"source": 0.76,
"target": 0.88,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0.06,
"change": 0.05
},
"bbbp": {
"source": 0.67,
"target": 0.94,
"change": 0.27
},
"mutagenici... | 4 | train | seen | FC(F)(F)c1cccc(C#Cc2cncc(OCC3CCN3)c2)c1 | bbbp+plogp+qed |
mumoinstruct:train:0a580ead0f9d22d8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)c1cc2ccc(O)cc2oc1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and... | <SMILES> O=C(CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)c1ccc(Cl)cc1 </SMILES> | {"source_smiles": "O=C(CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)c1cc2ccc(O)cc2oc1=O", "properties": {"plogp": {"source": 0.83, "target": 1.86, "change": 1.03}, "qed": {"source": 0.28, "target": 0.54, "change": 0.26}, "drd2": {"source": 0.18, "target": 0.74, "change": 0.56}, "bbbp": {"source": 0.22, "target": 0.54,... | bbbp+plogp+qed | O=C(CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)c1cc2ccc(O)cc2oc1=O | O=C(CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)c1ccc(Cl)cc1 | {
"plogp": {
"source": 0.83,
"target": 1.86,
"change": 1.03
},
"qed": {
"source": 0.28,
"target": 0.54,
"change": 0.26
},
"drd2": {
"source": 0.18,
"target": 0.74,
"change": 0.56
},
"bbbp": {
"source": 0.22,
"target": 0.54,
"change": 0.32
},
"mutagenicit... | 5 | train | seen | O=C(CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)c1ccc(Cl)cc1 | bbbp+plogp+qed |
mumoinstruct:train:af09e2c1c272e2ad | 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> Cc1c(CC(C)C)[nH]c2c1CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4", "properties": {"plogp": {"source": -28.81, "target": -19.21, "change": 9.6}, "qed": {"source": 0.26, "target": 0.68, "change": 0.42}, "drd2": {"source": 0.04, "target": 0.55, "change": 0.51}, "bbbp": {"source": 0.5... | bbbp+plogp+qed | Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 | Cc1c(CC(C)C)[nH]c2c1CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | {
"plogp": {
"source": -28.81,
"target": -19.21,
"change": 9.6
},
"qed": {
"source": 0.26,
"target": 0.68,
"change": 0.42
},
"drd2": {
"source": 0.04,
"target": 0.55,
"change": 0.51
},
"bbbp": {
"source": 0.57,
"target": 0.97,
"change": 0.4
},
"mutagenic... | 5 | train | seen | Cc1c(CC(C)C)[nH]c2c1CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | bbbp+plogp+qed |
mumoinstruct:train:31694f73eb16ee35 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1(C)CCC([NH+]2CCC(C[NH+]3CCCC3)CC2)C1[NH3+] </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CC1(C)CCC([NH+]2CCC(CSC3CCCC3)CC2)C1[NH3+] </SMILES> | {"source_smiles": "CC1(C)CCC([NH+]2CCC(C[NH+]3CCCC3)CC2)C1[NH3+]", "properties": {"plogp": {"source": -6.59, "target": -2.99, "change": 3.6}, "qed": {"source": 0.58, "target": 0.81, "change": 0.23}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.28, "target": 0.79, "change": 0.51}, "muta... | bbbp+plogp+qed | CC1(C)CCC([NH+]2CCC(C[NH+]3CCCC3)CC2)C1[NH3+] | CC1(C)CCC([NH+]2CCC(CSC3CCCC3)CC2)C1[NH3+] | {
"plogp": {
"source": -6.59,
"target": -2.99,
"change": 3.6
},
"qed": {
"source": 0.58,
"target": 0.81,
"change": 0.23
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.28,
"target": 0.79,
"change": 0.51
},
"mutagenicity... | 2 | train | seen | CC1(C)CCC([NH+]2CCC(CSC3CCCC3)CC2)C1[NH3+] | bbbp+plogp+qed |
mumoinstruct:train:2a50fe089893e6a5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOC(=O)N1CCN(C(=O)NC(CC(C)C)C[NH+](C)C)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> CCOC(=O)N1CCN(C(=O)NC(CC(C)C)C(C)(C)C)CC1 </SMILES> | {"source_smiles": "CCOC(=O)N1CCN(C(=O)NC(CC(C)C)C[NH+](C)C)CC1", "properties": {"plogp": {"source": -2.09, "target": 0.79, "change": 2.88}, "qed": {"source": 0.72, "target": 0.86, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.51, "target": 0.99, "change": 0.48}, "mutagenic... | bbbp+plogp+qed | CCOC(=O)N1CCN(C(=O)NC(CC(C)C)C[NH+](C)C)CC1 | CCOC(=O)N1CCN(C(=O)NC(CC(C)C)C(C)(C)C)CC1 | {
"plogp": {
"source": -2.09,
"target": 0.79,
"change": 2.88
},
"qed": {
"source": 0.72,
"target": 0.86,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.51,
"target": 0.99,
"change": 0.48
},
"mutagenicity": {
... | 4 | train | seen | CCOC(=O)N1CCN(C(=O)NC(CC(C)C)C(C)(C)C)CC1 | bbbp+plogp+qed |
mumoinstruct:train:5db8d42609b54dc0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+]1CCC(NC(=O)NCCCn2cccn2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> CCOC(=O)N1CCC(NC(=O)NCCCn2cccn2)CC1 </SMILES> | {"source_smiles": "C[NH+]1CCC(NC(=O)NCCCn2cccn2)CC1", "properties": {"plogp": {"source": -2.66, "target": 0.24, "change": 2.9}, "qed": {"source": 0.61, "target": 0.77, "change": 0.16}, "drd2": {"source": 0.03, "target": 0.0, "change": -0.03}, "bbbp": {"source": 0.45, "target": 0.96, "change": 0.51}, "mutagenicity": {"s... | bbbp+plogp+qed | C[NH+]1CCC(NC(=O)NCCCn2cccn2)CC1 | CCOC(=O)N1CCC(NC(=O)NCCCn2cccn2)CC1 | {
"plogp": {
"source": -2.66,
"target": 0.24,
"change": 2.9
},
"qed": {
"source": 0.61,
"target": 0.77,
"change": 0.16
},
"drd2": {
"source": 0.03,
"target": 0,
"change": -0.03
},
"bbbp": {
"source": 0.45,
"target": 0.96,
"change": 0.51
},
"mutagenicity"... | 1 | train | seen | CCOC(=O)N1CCC(NC(=O)NCCCn2cccn2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:9fe637bdc1605acc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C([O-])CC[NH+]1CCc2ccccc2C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only ... | <SMILES> CC(C)NC(=O)CC[NH+]1CCc2ccccc2C1 </SMILES> | {"source_smiles": "O=C([O-])CC[NH+]1CCc2ccccc2C1", "properties": {"plogp": {"source": -4.29, "target": -2.18, "change": 2.11}, "qed": {"source": 0.67, "target": 0.8, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.47, "target": 0.76, "change": 0.29}, "mutagenicity": {"sour... | bbbp+plogp+qed | O=C([O-])CC[NH+]1CCc2ccccc2C1 | CC(C)NC(=O)CC[NH+]1CCc2ccccc2C1 | {
"plogp": {
"source": -4.29,
"target": -2.18,
"change": 2.11
},
"qed": {
"source": 0.67,
"target": 0.8,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.47,
"target": 0.76,
"change": 0.29
},
"mutagenicity"... | 4 | train | seen | CC(C)NC(=O)CC[NH+]1CCc2ccccc2C1 | bbbp+plogp+qed |
mumoinstruct:train:d4d14cd99d636fca | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)CCN(Cc1cccnc1)C(=O)NC1CCC([NH+](C)C)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> C[NH+](C)C1CCC(NC(=O)N(CCc2ccccc2)Cc2ccncc2)C1 </SMILES> | {"source_smiles": "C[NH+](C)CCN(Cc1cccnc1)C(=O)NC1CCC([NH+](C)C)C1", "properties": {"plogp": {"source": -4.46, "target": -0.96, "change": 3.5}, "qed": {"source": 0.59, "target": 0.79, "change": 0.2}, "drd2": {"source": 0.02, "target": 0.01, "change": -0.01}, "bbbp": {"source": 0.37, "target": 0.71, "change": 0.34}, "mu... | bbbp+plogp+qed | C[NH+](C)CCN(Cc1cccnc1)C(=O)NC1CCC([NH+](C)C)C1 | C[NH+](C)C1CCC(NC(=O)N(CCc2ccccc2)Cc2ccncc2)C1 | {
"plogp": {
"source": -4.46,
"target": -0.96,
"change": 3.5
},
"qed": {
"source": 0.59,
"target": 0.79,
"change": 0.2
},
"drd2": {
"source": 0.02,
"target": 0.01,
"change": -0.01
},
"bbbp": {
"source": 0.37,
"target": 0.71,
"change": 0.34
},
"mutagenici... | 2 | train | seen | C[NH+](C)C1CCC(NC(=O)N(CCc2ccccc2)Cc2ccncc2)C1 | bbbp+plogp+qed |
mumoinstruct:train:f4481f74e01722dd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CCOCCO)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCC(N(C)C)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCN(CCOCCO)CC3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.01, "target": 1.02, "change": 1.03}, "qed": {"source": 0.34, "target": 0.59, "change": 0.25}, "drd2": {"source": 0.31, "target": 0.1, "change": -0.21}, "bbbp": {"source": 0.45, "target": 0.8, "change... | bbbp+plogp+qed | CCc1ncnc(-c2ccc(C(=O)N3CCN(CCOCCO)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCC(N(C)C)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.01,
"target": 1.02,
"change": 1.03
},
"qed": {
"source": 0.34,
"target": 0.59,
"change": 0.25
},
"drd2": {
"source": 0.31,
"target": 0.1,
"change": -0.21
},
"bbbp": {
"source": 0.45,
"target": 0.8,
"change": 0.35
},
"mutagenicit... | 0 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCC(N(C)C)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+plogp+qed |
mumoinstruct:train:c9077eb02e83a546 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Clc1cccnc1-n1ccc(NCc2[nH]cc[nH+]2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> CCNc1ccn(-c2ncccc2Cl)n1 </SMILES> | {"source_smiles": "Clc1cccnc1-n1ccc(NCc2[nH]cc[nH+]2)n1", "properties": {"plogp": {"source": -1.19, "target": 0.91, "change": 2.1}, "qed": {"source": 0.76, "target": 0.87, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.49, "target": 0.87, "change": 0.38}, "mutagenicity":... | bbbp+plogp+qed | Clc1cccnc1-n1ccc(NCc2[nH]cc[nH+]2)n1 | CCNc1ccn(-c2ncccc2Cl)n1 | {
"plogp": {
"source": -1.19,
"target": 0.91,
"change": 2.1
},
"qed": {
"source": 0.76,
"target": 0.87,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.49,
"target": 0.87,
"change": 0.38
},
"mutagenicity"... | 2 | train | seen | CCNc1ccn(-c2ncccc2Cl)n1 | bbbp+plogp+qed |
mumoinstruct:train:59b410b9b812702e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)CCNC(=O)C1CCCN(C(=O)Nc2cccs2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> O=C(Nc1ccc(Cl)cc1)C1CCCN(C(=O)Nc2cccs2)C1 </SMILES> | {"source_smiles": "C[NH+](C)CCNC(=O)C1CCCN(C(=O)Nc2cccs2)C1", "properties": {"plogp": {"source": -2.09, "target": 2.07, "change": 4.16}, "qed": {"source": 0.73, "target": 0.85, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.73, "target": 0.98, "change": 0.25}, "mutagenicity... | bbbp+plogp+qed | C[NH+](C)CCNC(=O)C1CCCN(C(=O)Nc2cccs2)C1 | O=C(Nc1ccc(Cl)cc1)C1CCCN(C(=O)Nc2cccs2)C1 | {
"plogp": {
"source": -2.09,
"target": 2.07,
"change": 4.16
},
"qed": {
"source": 0.73,
"target": 0.85,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.73,
"target": 0.98,
"change": 0.25
},
"mutagenicity": {
... | 5 | train | seen | O=C(Nc1ccc(Cl)cc1)C1CCCN(C(=O)Nc2cccs2)C1 | bbbp+plogp+qed |
mumoinstruct:train:08bbc6a5f9184c80 | 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> CCOc1ccc(S(=O)(=O)NCC2CCCO2)cc1 </SMILES> | {"source_smiles": "O=C([O-])COc1ccc(S(=O)(=O)NCC2CCCO2)cc1", "properties": {"plogp": {"source": -1.85, "target": 0.42, "change": 2.27}, "qed": {"source": 0.71, "target": 0.86, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.56, "target": 0.83, "change": 0.27}, "mutagenicity"... | bbbp+plogp+qed | O=C([O-])COc1ccc(S(=O)(=O)NCC2CCCO2)cc1 | CCOc1ccc(S(=O)(=O)NCC2CCCO2)cc1 | {
"plogp": {
"source": -1.85,
"target": 0.42,
"change": 2.27
},
"qed": {
"source": 0.71,
"target": 0.86,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.56,
"target": 0.83,
"change": 0.27
},
"mutagenicity": {
... | 1 | train | seen | CCOc1ccc(S(=O)(=O)NCC2CCCO2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:51c567b7be1cc556 | 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> Cc1cccc(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": 1.87, "change": 1.32}, "qed": {"source": 0.81, "target": 0.94, "change": 0.13}, "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 | Cc1cccc(NC(=O)CN2C(=O)COc3ccc(Cl)cc32)c1 | {
"plogp": {
"source": 0.55,
"target": 1.87,
"change": 1.32
},
"qed": {
"source": 0.81,
"target": 0.94,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.75,
"target": 0.97,
"change": 0.22
},
"mutagenicity": {
... | 5 | train | seen | Cc1cccc(NC(=O)CN2C(=O)COc3ccc(Cl)cc32)c1 | 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> COc1cc(Cl)ccc1C(=O)NCC1CN(Cc2ccccc2)CCO1 </SMILES> | {"source_smiles": "COc1cc2[nH]nnc2cc1C(=O)NCC1CN(Cc2ccccc2)CCO1", "properties": {"plogp": {"source": -0.35, "target": 1.31, "change": 1.66}, "qed": {"source": 0.67, "target": 0.84, "change": 0.17}, "drd2": {"source": 0.06, "target": 0.54, "change": 0.48}, "bbbp": {"source": 0.72, "target": 0.94, "change": 0.22}, "mutag... | bbbp+plogp+qed | COc1cc2[nH]nnc2cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 | COc1cc(Cl)ccc1C(=O)NCC1CN(Cc2ccccc2)CCO1 | {
"plogp": {
"source": -0.35,
"target": 1.31,
"change": 1.66
},
"qed": {
"source": 0.67,
"target": 0.84,
"change": 0.17
},
"drd2": {
"source": 0.06,
"target": 0.54,
"change": 0.48
},
"bbbp": {
"source": 0.72,
"target": 0.94,
"change": 0.22
},
"mutagenici... | 4 | train | seen | COc1cc(Cl)ccc1C(=O)NCC1CN(Cc2ccccc2)CCO1 | bbbp+plogp+qed |
mumoinstruct:train:9c35b683a4f22ab0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#CC(Cc1ccc(N2CCN(CCO)CC2)cc1F)NC(=O)C1NC2CCC1C2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> N#CC(Cc1ccc(-c2ccsc2)cc1F)NC(=O)C1NC2CCC1C2 </SMILES> | {"source_smiles": "N#CC(Cc1ccc(N2CCN(CCO)CC2)cc1F)NC(=O)C1NC2CCC1C2", "properties": {"plogp": {"source": -3.01, "target": -1.26, "change": 1.75}, "qed": {"source": 0.61, "target": 0.85, "change": 0.24}, "drd2": {"source": 0.46, "target": 0.12, "change": -0.34}, "bbbp": {"source": 0.76, "target": 0.99, "change": 0.23}, ... | bbbp+plogp+qed | N#CC(Cc1ccc(N2CCN(CCO)CC2)cc1F)NC(=O)C1NC2CCC1C2 | N#CC(Cc1ccc(-c2ccsc2)cc1F)NC(=O)C1NC2CCC1C2 | {
"plogp": {
"source": -3.01,
"target": -1.26,
"change": 1.75
},
"qed": {
"source": 0.61,
"target": 0.85,
"change": 0.24
},
"drd2": {
"source": 0.46,
"target": 0.12,
"change": -0.34
},
"bbbp": {
"source": 0.76,
"target": 0.99,
"change": 0.23
},
"mutageni... | 4 | train | seen | N#CC(Cc1ccc(-c2ccsc2)cc1F)NC(=O)C1NC2CCC1C2 | bbbp+plogp+qed |
mumoinstruct:train:eed77b850ceb6ccf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC[NH+]1CCC(CNC(=O)NCC2CCC[NH+](C(C)C)C2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> CSC(C)(C)CNC(=O)NCC1CCC[NH+](C(C)C)C1 </SMILES> | {"source_smiles": "CCC[NH+]1CCC(CNC(=O)NCC2CCC[NH+](C(C)C)C2)C1", "properties": {"plogp": {"source": -5.25, "target": -2.81, "change": 2.44}, "qed": {"source": 0.49, "target": 0.69, "change": 0.2}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.35, "target": 0.74, "change": 0.39}, "mutag... | bbbp+plogp+qed | CCC[NH+]1CCC(CNC(=O)NCC2CCC[NH+](C(C)C)C2)C1 | CSC(C)(C)CNC(=O)NCC1CCC[NH+](C(C)C)C1 | {
"plogp": {
"source": -5.25,
"target": -2.81,
"change": 2.44
},
"qed": {
"source": 0.49,
"target": 0.69,
"change": 0.2
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.35,
"target": 0.74,
"change": 0.39
},
"mutagenicity... | 0 | train | seen | CSC(C)(C)CNC(=O)NCC1CCC[NH+](C(C)C)C1 | bbbp+plogp+qed |
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