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:6b201af2ebd20ba9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOC(=O)c1cnc(-c2cc(S(N)(=O)=O)ccc2OCC)[nH]c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CCOC(=O)c1cnc(-c2cc(N(C)C)ccc2OCC)[nH]c1=O </SMILES> | {"source_smiles": "CCOC(=O)c1cnc(-c2cc(S(N)(=O)=O)ccc2OCC)[nH]c1=O", "properties": {"plogp": {"source": -0.23, "target": 0.77, "change": 1.0}, "qed": {"source": 0.71, "target": 0.82, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.53, "target": 0.84, "change": 0.31}, "mutage... | bbbp+plogp+qed | CCOC(=O)c1cnc(-c2cc(S(N)(=O)=O)ccc2OCC)[nH]c1=O | CCOC(=O)c1cnc(-c2cc(N(C)C)ccc2OCC)[nH]c1=O | {
"plogp": {
"source": -0.23,
"target": 0.77,
"change": 1
},
"qed": {
"source": 0.71,
"target": 0.82,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.53,
"target": 0.84,
"change": 0.31
},
"mutagenicity": {
"... | 5 | train | seen | CCOC(=O)c1cnc(-c2cc(N(C)C)ccc2OCC)[nH]c1=O | bbbp+plogp+qed |
mumoinstruct:train:7145219cfe4d204f | 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> CCC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1N </SMILES> | {"source_smiles": "NC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1N", "properties": {"plogp": {"source": -1.56, "target": -0.07, "change": 1.49}, "qed": {"source": 0.75, "target": 0.86, "change": 0.11}, "drd2": {"source": 0.03, "target": 0.02, "change": -0.01}, "bbbp": {"source": 0.3, "target": 0.74, "change": 0.44}, "mut... | bbbp+plogp+qed | NC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1N | CCC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1N | {
"plogp": {
"source": -1.56,
"target": -0.07,
"change": 1.49
},
"qed": {
"source": 0.75,
"target": 0.86,
"change": 0.11
},
"drd2": {
"source": 0.03,
"target": 0.02,
"change": -0.01
},
"bbbp": {
"source": 0.3,
"target": 0.74,
"change": 0.44
},
"mutagenic... | 5 | train | seen | CCC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1N | bbbp+plogp+qed |
mumoinstruct:train:9a266887aa8b7536 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(O)C1NC(=O)C2Cc3c([nH]c4ccccc34)CN2C1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> CC(C)C1NC(=O)C2Cc3c([nH]c4ccccc34)CN2C1=O </SMILES> | {"source_smiles": "CC(O)C1NC(=O)C2Cc3c([nH]c4ccccc34)CN2C1=O", "properties": {"plogp": {"source": -1.88, "target": -0.72, "change": 1.16}, "qed": {"source": 0.71, "target": 0.84, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.64, "target": 0.92, "change": 0.28}, "mutagenici... | bbbp+plogp+qed | CC(O)C1NC(=O)C2Cc3c([nH]c4ccccc34)CN2C1=O | CC(C)C1NC(=O)C2Cc3c([nH]c4ccccc34)CN2C1=O | {
"plogp": {
"source": -1.88,
"target": -0.72,
"change": 1.16
},
"qed": {
"source": 0.71,
"target": 0.84,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.64,
"target": 0.92,
"change": 0.28
},
"mutagenicity": {
... | 0 | train | seen | CC(C)C1NC(=O)C2Cc3c([nH]c4ccccc34)CN2C1=O | bbbp+plogp+qed |
mumoinstruct:train:01f9101c1087e35c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCC1CCCO1)c1cccc2c1NC(c1cc([N+](=O)[O-])ccc1O)C1CC=CC21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase ... | <SMILES> O=C(NCC1CCCO1)c1cccc2c1NC(c1ccc3ccccc3c1)C1CC=CC21 </SMILES> | {"source_smiles": "O=C(NCC1CCCO1)c1cccc2c1NC(c1cc([N+](=O)[O-])ccc1O)C1CC=CC21", "properties": {"plogp": {"source": 0.37, "target": 1.68, "change": 1.31}, "qed": {"source": 0.37, "target": 0.54, "change": 0.17}, "drd2": {"source": 0.01, "target": 0.03, "change": 0.02}, "bbbp": {"source": 0.66, "target": 0.96, "change":... | bbbp+plogp+qed | O=C(NCC1CCCO1)c1cccc2c1NC(c1cc([N+](=O)[O-])ccc1O)C1CC=CC21 | O=C(NCC1CCCO1)c1cccc2c1NC(c1ccc3ccccc3c1)C1CC=CC21 | {
"plogp": {
"source": 0.37,
"target": 1.68,
"change": 1.31
},
"qed": {
"source": 0.37,
"target": 0.54,
"change": 0.17
},
"drd2": {
"source": 0.01,
"target": 0.03,
"change": 0.02
},
"bbbp": {
"source": 0.66,
"target": 0.96,
"change": 0.3
},
"mutagenicity... | 0 | train | seen | O=C(NCC1CCCO1)c1cccc2c1NC(c1ccc3ccccc3c1)C1CC=CC21 | bbbp+plogp+qed |
mumoinstruct:train:4092532baa4f2611 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+](CC)C1CCN(C(=O)NC2CCCCC2S(=O)CC)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> CCS(=O)C1CCCCC1NC(=O)N1CCCC(OC)C1 </SMILES> | {"source_smiles": "CC[NH+](CC)C1CCN(C(=O)NC2CCCCC2S(=O)CC)C1", "properties": {"plogp": {"source": -3.28, "target": -1.21, "change": 2.07}, "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": 1.0, "change": 0.38}, "mutagenicit... | bbbp+plogp+qed | CC[NH+](CC)C1CCN(C(=O)NC2CCCCC2S(=O)CC)C1 | CCS(=O)C1CCCCC1NC(=O)N1CCCC(OC)C1 | {
"plogp": {
"source": -3.28,
"target": -1.21,
"change": 2.07
},
"qed": {
"source": 0.75,
"target": 0.86,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.62,
"target": 1,
"change": 0.38
},
"mutagenicity": {
... | 0 | train | seen | CCS(=O)C1CCCCC1NC(=O)N1CCCC(OC)C1 | bbbp+plogp+qed |
mumoinstruct:train:6a2f9a9667f75e76 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCCc1ccc(O)c(O)c1)C1COc2ccccc2O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> O=C(NCCc1ccc(C(F)(F)F)cc1)C1COc2ccccc2O1 </SMILES> | {"source_smiles": "O=C(NCCc1ccc(O)c(O)c1)C1COc2ccccc2O1", "properties": {"plogp": {"source": 0.13, "target": 1.34, "change": 1.21}, "qed": {"source": 0.75, "target": 0.92, "change": 0.17}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.78, "target": 0.99, "change": 0.21}, "mutagenicity": ... | bbbp+plogp+qed | O=C(NCCc1ccc(O)c(O)c1)C1COc2ccccc2O1 | O=C(NCCc1ccc(C(F)(F)F)cc1)C1COc2ccccc2O1 | {
"plogp": {
"source": 0.13,
"target": 1.34,
"change": 1.21
},
"qed": {
"source": 0.75,
"target": 0.92,
"change": 0.17
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.78,
"target": 0.99,
"change": 0.21
},
"mutagenicity":... | 5 | train | seen | O=C(NCCc1ccc(C(F)(F)F)cc1)C1COc2ccccc2O1 | bbbp+plogp+qed |
mumoinstruct:train:72d9931b73023e55 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(COc1ccc(-c2nc(-c3ccccc3)no2)cc1)N1CCN(c2cccc[nH+]2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase Q... | <SMILES> O=C(COc1ccc(-c2nc(-c3ccccc3)no2)cc1)N1CCCCC1 </SMILES> | {"source_smiles": "O=C(COc1ccc(-c2nc(-c3ccccc3)no2)cc1)N1CCN(c2cccc[nH+]2)CC1", "properties": {"plogp": {"source": 0.73, "target": 2.45, "change": 1.72}, "qed": {"source": 0.46, "target": 0.69, "change": 0.23}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.35, "target": 0.91, "change": 0... | bbbp+plogp+qed | O=C(COc1ccc(-c2nc(-c3ccccc3)no2)cc1)N1CCN(c2cccc[nH+]2)CC1 | O=C(COc1ccc(-c2nc(-c3ccccc3)no2)cc1)N1CCCCC1 | {
"plogp": {
"source": 0.73,
"target": 2.45,
"change": 1.72
},
"qed": {
"source": 0.46,
"target": 0.69,
"change": 0.23
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.35,
"target": 0.91,
"change": 0.56
},
"mutagenicity":... | 4 | train | seen | O=C(COc1ccc(-c2nc(-c3ccccc3)no2)cc1)N1CCCCC1 | bbbp+plogp+qed |
mumoinstruct:train:ae2d1b75c712da00 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCN1CCOC(CN2CC[NH2+]CC2C#N)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only ... | <SMILES> Cc1ccccc1N1CCOC(CN2CC[NH2+]CC2C#N)C1 </SMILES> | {"source_smiles": "CCN1CCOC(CN2CC[NH2+]CC2C#N)C1", "properties": {"plogp": {"source": -4.53, "target": -2.9, "change": 1.63}, "qed": {"source": 0.65, "target": 0.85, "change": 0.2}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.48, "target": 0.85, "change": 0.37}, "mutagenicity": {"sourc... | bbbp+plogp+qed | CCN1CCOC(CN2CC[NH2+]CC2C#N)C1 | Cc1ccccc1N1CCOC(CN2CC[NH2+]CC2C#N)C1 | {
"plogp": {
"source": -4.53,
"target": -2.9,
"change": 1.63
},
"qed": {
"source": 0.65,
"target": 0.85,
"change": 0.2
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.48,
"target": 0.85,
"change": 0.37
},
"mutagenicity":... | 0 | train | seen | Cc1ccccc1N1CCOC(CN2CC[NH2+]CC2C#N)C1 | bbbp+plogp+qed |
mumoinstruct:train:70cd847da073c36a | 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> C1CCC(C2CCCCC2[NH2+]CCC2CCCC2)[NH2+]C1 </SMILES> | {"source_smiles": "C[NH+](C)CCC[NH2+]C1CCCCC1C1CCCC[NH2+]1", "properties": {"plogp": {"source": -6.31, "target": -2.81, "change": 3.5}, "qed": {"source": 0.51, "target": 0.77, "change": 0.26}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.47, "target": 0.75, "change": 0.28}, "mutagenicit... | bbbp+plogp+qed | C[NH+](C)CCC[NH2+]C1CCCCC1C1CCCC[NH2+]1 | C1CCC(C2CCCCC2[NH2+]CCC2CCCC2)[NH2+]C1 | {
"plogp": {
"source": -6.31,
"target": -2.81,
"change": 3.5
},
"qed": {
"source": 0.51,
"target": 0.77,
"change": 0.26
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.47,
"target": 0.75,
"change": 0.28
},
"mutagenicity"... | 1 | train | seen | C1CCC(C2CCCCC2[NH2+]CCC2CCCC2)[NH2+]C1 | bbbp+plogp+qed |
mumoinstruct:train:abbe1e0c7d88fe9b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](CCO)C1CCc2cc(N)ccc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only co... | <SMILES> Nc1ccc2c(c1)CCC2[NH+](CCO)Cc1ccc(Cl)cc1 </SMILES> | {"source_smiles": "C[NH+](CCO)C1CCc2cc(N)ccc21", "properties": {"plogp": {"source": -3.5, "target": -1.4, "change": 2.1}, "qed": {"source": 0.6, "target": 0.74, "change": 0.14}, "drd2": {"source": 0.07, "target": 0.14, "change": 0.07}, "bbbp": {"source": 0.52, "target": 0.73, "change": 0.21}, "mutagenicity": {"source":... | bbbp+plogp+qed | C[NH+](CCO)C1CCc2cc(N)ccc21 | Nc1ccc2c(c1)CCC2[NH+](CCO)Cc1ccc(Cl)cc1 | {
"plogp": {
"source": -3.5,
"target": -1.4,
"change": 2.1
},
"qed": {
"source": 0.6,
"target": 0.74,
"change": 0.14
},
"drd2": {
"source": 0.07,
"target": 0.14,
"change": 0.07
},
"bbbp": {
"source": 0.52,
"target": 0.73,
"change": 0.21
},
"mutagenicity"... | 5 | train | seen | Nc1ccc2c(c1)CCC2[NH+](CCO)Cc1ccc(Cl)cc1 | bbbp+plogp+qed |
mumoinstruct:train:c8f06ff5a330ad52 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(NC(=O)C[NH+](C)Cc2ccccc2N2CCCCC2)cc1S(N)(=O)=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> C[NH+](CC(=O)Nc1ccc(F)c(F)c1)Cc1ccccc1N1CCCCC1 </SMILES> | {"source_smiles": "Cc1ccc(NC(=O)C[NH+](C)Cc2ccccc2N2CCCCC2)cc1S(N)(=O)=O", "properties": {"plogp": {"source": -1.04, "target": -0.0, "change": 1.04}, "qed": {"source": 0.62, "target": 0.82, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.55, "target": 0.95, "change": 0.4}, ... | bbbp+plogp+qed | Cc1ccc(NC(=O)C[NH+](C)Cc2ccccc2N2CCCCC2)cc1S(N)(=O)=O | C[NH+](CC(=O)Nc1ccc(F)c(F)c1)Cc1ccccc1N1CCCCC1 | {
"plogp": {
"source": -1.04,
"target": 0,
"change": 1.04
},
"qed": {
"source": 0.62,
"target": 0.82,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.55,
"target": 0.95,
"change": 0.4
},
"mutagenicity": {
... | 5 | train | seen | C[NH+](CC(=O)Nc1ccc(F)c(F)c1)Cc1ccccc1N1CCCCC1 | bbbp+plogp+qed |
mumoinstruct:train:dd3725eca8f3ba76 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Nc1ccc(F)cc1NC(=O)C[NH+]1CCC(CO)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should... | <SMILES> Nc1ccc(F)cc1NC(=O)C[NH+]1CCC(c2ccccc2Cl)CC1 </SMILES> | {"source_smiles": "Nc1ccc(F)cc1NC(=O)C[NH+]1CCC(CO)CC1", "properties": {"plogp": {"source": -2.48, "target": -0.1, "change": 2.38}, "qed": {"source": 0.57, "target": 0.73, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.69, "target": 0.9, "change": 0.21}, "mutagenicity": {"s... | bbbp+plogp+qed | Nc1ccc(F)cc1NC(=O)C[NH+]1CCC(CO)CC1 | Nc1ccc(F)cc1NC(=O)C[NH+]1CCC(c2ccccc2Cl)CC1 | {
"plogp": {
"source": -2.48,
"target": -0.1,
"change": 2.38
},
"qed": {
"source": 0.57,
"target": 0.73,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.69,
"target": 0.9,
"change": 0.21
},
"mutagenicity": {
... | 0 | train | seen | Nc1ccc(F)cc1NC(=O)C[NH+]1CCC(c2ccccc2Cl)CC1 | bbbp+plogp+qed |
mumoinstruct:train:e00f9cde77e2f4f4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(c2cc3c(c(N)c2N)c(=O)c(C(=O)O)cn3C2CC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> CN1CCN(c2cc3c(c(Cl)c2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 </SMILES> | {"source_smiles": "CN1CCN(c2cc3c(c(N)c2N)c(=O)c(C(=O)O)cn3C2CC2)CC1", "properties": {"plogp": {"source": -0.48, "target": 0.69, "change": 1.17}, "qed": {"source": 0.7, "target": 0.89, "change": 0.19}, "drd2": {"source": 0.17, "target": 0.21, "change": 0.04}, "bbbp": {"source": 0.25, "target": 0.49, "change": 0.24}, "mu... | bbbp+plogp+qed | CN1CCN(c2cc3c(c(N)c2N)c(=O)c(C(=O)O)cn3C2CC2)CC1 | CN1CCN(c2cc3c(c(Cl)c2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | {
"plogp": {
"source": -0.48,
"target": 0.69,
"change": 1.17
},
"qed": {
"source": 0.7,
"target": 0.89,
"change": 0.19
},
"drd2": {
"source": 0.17,
"target": 0.21,
"change": 0.04
},
"bbbp": {
"source": 0.25,
"target": 0.49,
"change": 0.24
},
"mutagenicit... | 4 | train | seen | CN1CCN(c2cc3c(c(Cl)c2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:6544a17ee62ff44a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+]1CCN(c2ncc(C[NH+]3CCC(Nc4ccc([N+](=O)[O-])cn4)C3)cn2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> O=[N+]([O-])c1ccc(NC2CCC[NH+](Cc3ccccc3)C2)nc1 </SMILES> | {"source_smiles": "C[NH+]1CCN(c2ncc(C[NH+]3CCC(Nc4ccc([N+](=O)[O-])cn4)C3)cn2)CC1", "properties": {"plogp": {"source": -5.12, "target": -1.54, "change": 3.58}, "qed": {"source": 0.4, "target": 0.65, "change": 0.25}, "drd2": {"source": 0.02, "target": 0.0, "change": -0.02}, "bbbp": {"source": 0.14, "target": 0.81, "chan... | bbbp+plogp+qed | C[NH+]1CCN(c2ncc(C[NH+]3CCC(Nc4ccc([N+](=O)[O-])cn4)C3)cn2)CC1 | O=[N+]([O-])c1ccc(NC2CCC[NH+](Cc3ccccc3)C2)nc1 | {
"plogp": {
"source": -5.12,
"target": -1.54,
"change": 3.58
},
"qed": {
"source": 0.4,
"target": 0.65,
"change": 0.25
},
"drd2": {
"source": 0.02,
"target": 0,
"change": -0.02
},
"bbbp": {
"source": 0.14,
"target": 0.81,
"change": 0.67
},
"mutagenicity... | 5 | train | seen | O=[N+]([O-])c1ccc(NC2CCC[NH+](Cc3ccccc3)C2)nc1 | bbbp+plogp+qed |
mumoinstruct:train:6bac41e7a7516889 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(Cl)cc1C(=O)NCCc1ccc(CC(C)C(=O)O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> COc1ccc(Cl)cc1C(=O)NCCc1ccc(Cl)cc1 </SMILES> | {"source_smiles": "COc1ccc(Cl)cc1C(=O)NCCc1ccc(CC(C)C(=O)O)cc1", "properties": {"plogp": {"source": 1.82, "target": 2.97, "change": 1.15}, "qed": {"source": 0.74, "target": 0.9, "change": 0.16}, "drd2": {"source": 0.03, "target": 0.01, "change": -0.02}, "bbbp": {"source": 0.36, "target": 0.89, "change": 0.53}, "mutagen... | bbbp+plogp+qed | COc1ccc(Cl)cc1C(=O)NCCc1ccc(CC(C)C(=O)O)cc1 | COc1ccc(Cl)cc1C(=O)NCCc1ccc(Cl)cc1 | {
"plogp": {
"source": 1.82,
"target": 2.97,
"change": 1.15
},
"qed": {
"source": 0.74,
"target": 0.9,
"change": 0.16
},
"drd2": {
"source": 0.03,
"target": 0.01,
"change": -0.02
},
"bbbp": {
"source": 0.36,
"target": 0.89,
"change": 0.53
},
"mutagenicit... | 4 | train | seen | COc1ccc(Cl)cc1C(=O)NCCc1ccc(Cl)cc1 | bbbp+plogp+qed |
mumoinstruct:train:cc10f09f2d833ec0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(CNC(=O)NC2CC[NH+](C)CC2)c(OCC2CCOC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> Cc1ccc(CNC(=O)Nc2ccccn2)c(OCC2CCOC2)c1 </SMILES> | {"source_smiles": "Cc1ccc(CNC(=O)NC2CC[NH+](C)CC2)c(OCC2CCOC2)c1", "properties": {"plogp": {"source": -1.77, "target": 1.08, "change": 2.85}, "qed": {"source": 0.7, "target": 0.85, "change": 0.15}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.53, "target": 0.95, "change": 0.42}, "mutag... | bbbp+plogp+qed | Cc1ccc(CNC(=O)NC2CC[NH+](C)CC2)c(OCC2CCOC2)c1 | Cc1ccc(CNC(=O)Nc2ccccn2)c(OCC2CCOC2)c1 | {
"plogp": {
"source": -1.77,
"target": 1.08,
"change": 2.85
},
"qed": {
"source": 0.7,
"target": 0.85,
"change": 0.15
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.53,
"target": 0.95,
"change": 0.42
},
"mutagenicity"... | 2 | train | seen | Cc1ccc(CNC(=O)Nc2ccccn2)c(OCC2CCOC2)c1 | bbbp+plogp+qed |
mumoinstruct:train:2a4bb6ed78c51c92 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(c2cc(CNC(=O)c3ccc(=O)[nH]n3)ccn2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> CN1CCN(c2cc(CNC(=O)c3ccc(Cl)o3)ccn2)CC1 </SMILES> | {"source_smiles": "CN1CCN(c2cc(CNC(=O)c3ccc(=O)[nH]n3)ccn2)CC1", "properties": {"plogp": {"source": -0.77, "target": 0.78, "change": 1.55}, "qed": {"source": 0.81, "target": 0.93, "change": 0.12}, "drd2": {"source": 0.03, "target": 0.08, "change": 0.05}, "bbbp": {"source": 0.67, "target": 0.95, "change": 0.28}, "mutage... | bbbp+plogp+qed | CN1CCN(c2cc(CNC(=O)c3ccc(=O)[nH]n3)ccn2)CC1 | CN1CCN(c2cc(CNC(=O)c3ccc(Cl)o3)ccn2)CC1 | {
"plogp": {
"source": -0.77,
"target": 0.78,
"change": 1.55
},
"qed": {
"source": 0.81,
"target": 0.93,
"change": 0.12
},
"drd2": {
"source": 0.03,
"target": 0.08,
"change": 0.05
},
"bbbp": {
"source": 0.67,
"target": 0.95,
"change": 0.28
},
"mutagenici... | 2 | train | seen | CN1CCN(c2cc(CNC(=O)c3ccc(Cl)o3)ccn2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:beaf93a1125eab07 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1sc(-c2ccc(N)cc2)nc1O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contai... | <SMILES> Cc1sc(-c2ccc(C(F)(F)F)cc2)nc1O </SMILES> | {"source_smiles": "Cc1sc(-c2ccc(N)cc2)nc1O", "properties": {"plogp": {"source": 0.97, "target": 2.01, "change": 1.04}, "qed": {"source": 0.7, "target": 0.84, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.33, "target": 0.87, "change": 0.54}, "mutagenicity": {"source": 0.87,... | bbbp+plogp+qed | Cc1sc(-c2ccc(N)cc2)nc1O | Cc1sc(-c2ccc(C(F)(F)F)cc2)nc1O | {
"plogp": {
"source": 0.97,
"target": 2.01,
"change": 1.04
},
"qed": {
"source": 0.7,
"target": 0.84,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.33,
"target": 0.87,
"change": 0.54
},
"mutagenicity": {
... | 2 | train | seen | Cc1sc(-c2ccc(C(F)(F)F)cc2)nc1O | bbbp+plogp+qed |
mumoinstruct:train:aec5088d032650c3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Clc1ccc2c(NCCCNc3nc(NCCCN4CCOCC4)nc(N4CCOCC4)n3)ccnc2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> Clc1ccc2c(NCCCN3CCN(c4ccccc4)CC3)ccnc2c1 </SMILES> | {"source_smiles": "Clc1ccc2c(NCCCNc3nc(NCCCN4CCOCC4)nc(N4CCOCC4)n3)ccnc2c1", "properties": {"plogp": {"source": 0.86, "target": 2.84, "change": 1.98}, "qed": {"source": 0.29, "target": 0.64, "change": 0.35}, "drd2": {"source": 0.07, "target": 0.99, "change": 0.92}, "bbbp": {"source": 0.72, "target": 0.99, "change": 0.2... | bbbp+plogp+qed | Clc1ccc2c(NCCCNc3nc(NCCCN4CCOCC4)nc(N4CCOCC4)n3)ccnc2c1 | Clc1ccc2c(NCCCN3CCN(c4ccccc4)CC3)ccnc2c1 | {
"plogp": {
"source": 0.86,
"target": 2.84,
"change": 1.98
},
"qed": {
"source": 0.29,
"target": 0.64,
"change": 0.35
},
"drd2": {
"source": 0.07,
"target": 0.99,
"change": 0.92
},
"bbbp": {
"source": 0.72,
"target": 0.99,
"change": 0.27
},
"mutagenicit... | 4 | train | seen | Clc1ccc2c(NCCCN3CCN(c4ccccc4)CC3)ccnc2c1 | bbbp+plogp+qed |
mumoinstruct:train:3b1dc7961b4f06a4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCCNS(=O)(=O)c1ccc(OCC(=O)N(C)Cc2ccccc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> CN(Cc1ccccc1)C(=O)COc1ccc(Cl)cc1 </SMILES> | {"source_smiles": "CCCNS(=O)(=O)c1ccc(OCC(=O)N(C)Cc2ccccc2)cc1", "properties": {"plogp": {"source": 1.54, "target": 2.61, "change": 1.07}, "qed": {"source": 0.73, "target": 0.84, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.67, "target": 0.94, "change": 0.27}, "mutagenici... | bbbp+plogp+qed | CCCNS(=O)(=O)c1ccc(OCC(=O)N(C)Cc2ccccc2)cc1 | CN(Cc1ccccc1)C(=O)COc1ccc(Cl)cc1 | {
"plogp": {
"source": 1.54,
"target": 2.61,
"change": 1.07
},
"qed": {
"source": 0.73,
"target": 0.84,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.67,
"target": 0.94,
"change": 0.27
},
"mutagenicity": {
... | 1 | train | seen | CN(Cc1ccccc1)C(=O)COc1ccc(Cl)cc1 | bbbp+plogp+qed |
mumoinstruct:train:d6a1edb8176b1c7d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(C(CNC(=O)c2c(C)nn(-c3ccccc3)c2Cl)[NH+](C)C)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> Cc1nn(-c2ccccc2)c(Cl)c1C(=O)NCC(C1CC1)C1CC1 </SMILES> | {"source_smiles": "Cc1ccc(C(CNC(=O)c2c(C)nn(-c3ccccc3)c2Cl)[NH+](C)C)cc1", "properties": {"plogp": {"source": 0.05, "target": 2.08, "change": 2.03}, "qed": {"source": 0.67, "target": 0.86, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.31, "target": 0.97, "change": 0.66}, "... | bbbp+plogp+qed | Cc1ccc(C(CNC(=O)c2c(C)nn(-c3ccccc3)c2Cl)[NH+](C)C)cc1 | Cc1nn(-c2ccccc2)c(Cl)c1C(=O)NCC(C1CC1)C1CC1 | {
"plogp": {
"source": 0.05,
"target": 2.08,
"change": 2.03
},
"qed": {
"source": 0.67,
"target": 0.86,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.31,
"target": 0.97,
"change": 0.66
},
"mutagenicity": {
... | 2 | train | seen | Cc1nn(-c2ccccc2)c(Cl)c1C(=O)NCC(C1CC1)C1CC1 | bbbp+plogp+qed |
mumoinstruct:train:128fbd93b164cea8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)CCN=Cc1ccc(O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only con... | <SMILES> CC(C)(C)c1ccc(C=NCCS(N)(=O)=O)cc1 </SMILES> | {"source_smiles": "NS(=O)(=O)CCN=Cc1ccc(O)cc1", "properties": {"plogp": {"source": -0.92, "target": 0.27, "change": 1.19}, "qed": {"source": 0.72, "target": 0.84, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.64, "target": 0.9, "change": 0.26}, "mutagenicity": {"source": 0... | bbbp+plogp+qed | NS(=O)(=O)CCN=Cc1ccc(O)cc1 | CC(C)(C)c1ccc(C=NCCS(N)(=O)=O)cc1 | {
"plogp": {
"source": -0.92,
"target": 0.27,
"change": 1.19
},
"qed": {
"source": 0.72,
"target": 0.84,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.64,
"target": 0.9,
"change": 0.26
},
"mutagenicity": {
... | 5 | train | seen | CC(C)(C)c1ccc(C=NCCS(N)(=O)=O)cc1 | bbbp+plogp+qed |
mumoinstruct:train:d3bff37ff24b32bb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CCc1ccccc1)c1cc(F)ccc1OCC(O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and inc... | <SMILES> O=C(CCc1ccccc1)c1cc(F)ccc1OCC(O)CN1CCN(c2ccc(Cl)c(Cl)c2)CC1 </SMILES> | {"source_smiles": "O=C(CCc1ccccc1)c1cc(F)ccc1OCC(O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1", "properties": {"plogp": {"source": 1.66, "target": 2.67, "change": 1.01}, "qed": {"source": 0.24, "target": 0.35, "change": 0.11}, "drd2": {"source": 0.38, "target": 0.97, "change": 0.59}, "bbbp": {"source": 0.36, "target": 0.57, "ch... | bbbp+plogp+qed | O=C(CCc1ccccc1)c1cc(F)ccc1OCC(O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 | O=C(CCc1ccccc1)c1cc(F)ccc1OCC(O)CN1CCN(c2ccc(Cl)c(Cl)c2)CC1 | {
"plogp": {
"source": 1.66,
"target": 2.67,
"change": 1.01
},
"qed": {
"source": 0.24,
"target": 0.35,
"change": 0.11
},
"drd2": {
"source": 0.38,
"target": 0.97,
"change": 0.59
},
"bbbp": {
"source": 0.36,
"target": 0.57,
"change": 0.21
},
"mutagenicit... | 5 | train | seen | O=C(CCc1ccccc1)c1cc(F)ccc1OCC(O)CN1CCN(c2ccc(Cl)c(Cl)c2)CC1 | 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> COc1ccc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1OC </SMILES> | {"source_smiles": "Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1", "properties": {"plogp": {"source": 0.68, "target": 1.74, "change": 1.06}, "qed": {"source": 0.74, "target": 0.86, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.39, "target": 0.75, "change": 0.36}, "mutage... | bbbp+plogp+qed | Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1 | COc1ccc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1OC | {
"plogp": {
"source": 0.68,
"target": 1.74,
"change": 1.06
},
"qed": {
"source": 0.74,
"target": 0.86,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.39,
"target": 0.75,
"change": 0.36
},
"mutagenicity": {
... | 0 | train | seen | COc1ccc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1OC | bbbp+plogp+qed |
mumoinstruct:train:9b9d88e0632a1c77 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> [NH3+]CC1CCC(C(=O)NC(CC(=O)[O-])c2cccs2)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> CCC(NC(=O)C1CCC(C[NH3+])O1)c1cccs1 </SMILES> | {"source_smiles": "[NH3+]CC1CCC(C(=O)NC(CC(=O)[O-])c2cccs2)O1", "properties": {"plogp": {"source": -4.1, "target": -1.99, "change": 2.11}, "qed": {"source": 0.69, "target": 0.84, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.39, "target": 0.77, "change": 0.38}, "mutagenici... | bbbp+plogp+qed | [NH3+]CC1CCC(C(=O)NC(CC(=O)[O-])c2cccs2)O1 | CCC(NC(=O)C1CCC(C[NH3+])O1)c1cccs1 | {
"plogp": {
"source": -4.1,
"target": -1.99,
"change": 2.11
},
"qed": {
"source": 0.69,
"target": 0.84,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.39,
"target": 0.77,
"change": 0.38
},
"mutagenicity": {
... | 0 | train | seen | CCC(NC(=O)C1CCC(C[NH3+])O1)c1cccs1 | bbbp+plogp+qed |
mumoinstruct:train:c5df5ca5ada3d3c7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)N1CCOc2ccc(S(=O)(=O)N3CCC(C(=O)Nc4cc(C)ccc4C)CC3)cc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase ... | <SMILES> Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc(C)ccc3C)CC2)cc1 </SMILES> | {"source_smiles": "CC(=O)N1CCOc2ccc(S(=O)(=O)N3CCC(C(=O)Nc4cc(C)ccc4C)CC3)cc21", "properties": {"plogp": {"source": 1.44, "target": 2.44, "change": 1.0}, "qed": {"source": 0.74, "target": 0.87, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.68, "target": 0.92, "change": 0.2... | bbbp+plogp+qed | CC(=O)N1CCOc2ccc(S(=O)(=O)N3CCC(C(=O)Nc4cc(C)ccc4C)CC3)cc21 | Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc(C)ccc3C)CC2)cc1 | {
"plogp": {
"source": 1.44,
"target": 2.44,
"change": 1
},
"qed": {
"source": 0.74,
"target": 0.87,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.68,
"target": 0.92,
"change": 0.24
},
"mutagenicity": {
"s... | 5 | train | seen | Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc(C)ccc3C)CC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:a4181fc43c6a89f9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CC(=O)NCc1cccnc1)NCc1cccnc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should onl... | <SMILES> O=C(Cc1ccccc1Cl)NCc1cccnc1 </SMILES> | {"source_smiles": "O=C(CC(=O)NCc1cccnc1)NCc1cccnc1", "properties": {"plogp": {"source": 0.3, "target": 1.9, "change": 1.6}, "qed": {"source": 0.77, "target": 0.92, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.59, "target": 0.9, "change": 0.31}, "mutagenicity": {"source": ... | bbbp+plogp+qed | O=C(CC(=O)NCc1cccnc1)NCc1cccnc1 | O=C(Cc1ccccc1Cl)NCc1cccnc1 | {
"plogp": {
"source": 0.3,
"target": 1.9,
"change": 1.6
},
"qed": {
"source": 0.77,
"target": 0.92,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.59,
"target": 0.9,
"change": 0.31
},
"mutagenicity": {
"so... | 5 | train | seen | O=C(Cc1ccccc1Cl)NCc1cccnc1 | bbbp+plogp+qed |
mumoinstruct:train:34c07fcde7fcba92 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)CCn1nc2c3c(c(NCCN(CCO)CCO)ccc31)C(=O)c1ccncc1-2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> CN(C)CCn1nc2c3c(c(NCCC4CCCN4C)ccc31)C(=O)c1ccncc1-2 </SMILES> | {"source_smiles": "CN(C)CCn1nc2c3c(c(NCCN(CCO)CCO)ccc31)C(=O)c1ccncc1-2", "properties": {"plogp": {"source": -18.28, "target": -17.19, "change": 1.09}, "qed": {"source": 0.32, "target": 0.5, "change": 0.18}, "drd2": {"source": 0.07, "target": 0.36, "change": 0.29}, "bbbp": {"source": 0.65, "target": 0.97, "change": 0.3... | bbbp+plogp+qed | CN(C)CCn1nc2c3c(c(NCCN(CCO)CCO)ccc31)C(=O)c1ccncc1-2 | CN(C)CCn1nc2c3c(c(NCCC4CCCN4C)ccc31)C(=O)c1ccncc1-2 | {
"plogp": {
"source": -18.28,
"target": -17.19,
"change": 1.09
},
"qed": {
"source": 0.32,
"target": 0.5,
"change": 0.18
},
"drd2": {
"source": 0.07,
"target": 0.36,
"change": 0.29
},
"bbbp": {
"source": 0.65,
"target": 0.97,
"change": 0.32
},
"mutageni... | 5 | train | seen | CN(C)CCn1nc2c3c(c(NCCC4CCCN4C)ccc31)C(=O)c1ccncc1-2 | bbbp+plogp+qed |
mumoinstruct:train:283b661b6235c0c5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(CC(=O)Nc2nc(C)cs2)cc1S(=O)(=O)N1CCOCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> COc1ccc(CC(=O)Nc2nc(C)cs2)cc1OC </SMILES> | {"source_smiles": "COc1ccc(CC(=O)Nc2nc(C)cs2)cc1S(=O)(=O)N1CCOCC1", "properties": {"plogp": {"source": 0.58, "target": 1.75, "change": 1.17}, "qed": {"source": 0.78, "target": 0.92, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.64, "target": 0.92, "change": 0.28}, "mutagen... | bbbp+plogp+qed | COc1ccc(CC(=O)Nc2nc(C)cs2)cc1S(=O)(=O)N1CCOCC1 | COc1ccc(CC(=O)Nc2nc(C)cs2)cc1OC | {
"plogp": {
"source": 0.58,
"target": 1.75,
"change": 1.17
},
"qed": {
"source": 0.78,
"target": 0.92,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.64,
"target": 0.92,
"change": 0.28
},
"mutagenicity": {
... | 4 | train | seen | COc1ccc(CC(=O)Nc2nc(C)cs2)cc1OC | bbbp+plogp+qed |
mumoinstruct:train:5d7ce58ed3aca3d4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OC(COCc1ccccc1)CN1CCNCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only conta... | <SMILES> OC(COCc1ccccc1)CN1CCc2ccccc2C1 </SMILES> | {"source_smiles": "OC(COCc1ccccc1)CN1CCNCC1", "properties": {"plogp": {"source": -0.46, "target": 1.12, "change": 1.58}, "qed": {"source": 0.77, "target": 0.89, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.02, "change": 0.02}, "bbbp": {"source": 0.63, "target": 0.96, "change": 0.33}, "mutagenicity": {"source": ... | bbbp+plogp+qed | OC(COCc1ccccc1)CN1CCNCC1 | OC(COCc1ccccc1)CN1CCc2ccccc2C1 | {
"plogp": {
"source": -0.46,
"target": 1.12,
"change": 1.58
},
"qed": {
"source": 0.77,
"target": 0.89,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0.02,
"change": 0.02
},
"bbbp": {
"source": 0.63,
"target": 0.96,
"change": 0.33
},
"mutagenicity"... | 4 | train | seen | OC(COCc1ccccc1)CN1CCc2ccccc2C1 | bbbp+plogp+qed |
mumoinstruct:train:8370efeac1ef064c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(CC1CCC[NH+]1C)C(=O)c1ccc(C(N)=NO)cn1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> CN(CC1CCC[NH+]1C)C(=O)c1ccc(Br)cn1 </SMILES> | {"source_smiles": "CN(CC1CCC[NH+]1C)C(=O)c1ccc(C(N)=NO)cn1", "properties": {"plogp": {"source": -3.95, "target": -2.78, "change": 1.17}, "qed": {"source": 0.28, "target": 0.89, "change": 0.61}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.2, "target": 0.68, "change": 0.48}, "mutagenicity"... | bbbp+plogp+qed | CN(CC1CCC[NH+]1C)C(=O)c1ccc(C(N)=NO)cn1 | CN(CC1CCC[NH+]1C)C(=O)c1ccc(Br)cn1 | {
"plogp": {
"source": -3.95,
"target": -2.78,
"change": 1.17
},
"qed": {
"source": 0.28,
"target": 0.89,
"change": 0.61
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.2,
"target": 0.68,
"change": 0.48
},
"mutagenicity": {
... | 0 | train | seen | CN(CC1CCC[NH+]1C)C(=O)c1ccc(Br)cn1 | bbbp+plogp+qed |
mumoinstruct:train:3bcc76c568d93f76 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc(C(=O)NC(Cc2ccccc2)C(=O)O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> O=C(NC(Cc1ccccc1)C(=O)O)c1ccc(C(F)(F)F)cc1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc(C(=O)NC(Cc2ccccc2)C(=O)O)cc1", "properties": {"plogp": {"source": 0.08, "target": 1.73, "change": 1.65}, "qed": {"source": 0.71, "target": 0.88, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.45, "target": 0.78, "change": 0.33}, "mutagenic... | bbbp+plogp+qed | NS(=O)(=O)c1ccc(C(=O)NC(Cc2ccccc2)C(=O)O)cc1 | O=C(NC(Cc1ccccc1)C(=O)O)c1ccc(C(F)(F)F)cc1 | {
"plogp": {
"source": 0.08,
"target": 1.73,
"change": 1.65
},
"qed": {
"source": 0.71,
"target": 0.88,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.45,
"target": 0.78,
"change": 0.33
},
"mutagenicity": {
... | 4 | train | seen | O=C(NC(Cc1ccccc1)C(=O)O)c1ccc(C(F)(F)F)cc1 | bbbp+plogp+qed |
mumoinstruct:train:157c030307fccc17 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C([O-])Cn1cccc1C(=O)N1CC[NH+]2CCCC2C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> Cc1cccc(C)c1NCCn1cccc1C(=O)N1CC[NH+]2CCCC2C1 </SMILES> | {"source_smiles": "O=C([O-])Cn1cccc1C(=O)N1CC[NH+]2CCCC2C1", "properties": {"plogp": {"source": -5.52, "target": -1.79, "change": 3.73}, "qed": {"source": 0.68, "target": 0.85, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.04, "change": 0.04}, "bbbp": {"source": 0.08, "target": 0.74, "change": 0.66}, "mutagenici... | bbbp+plogp+qed | O=C([O-])Cn1cccc1C(=O)N1CC[NH+]2CCCC2C1 | Cc1cccc(C)c1NCCn1cccc1C(=O)N1CC[NH+]2CCCC2C1 | {
"plogp": {
"source": -5.52,
"target": -1.79,
"change": 3.73
},
"qed": {
"source": 0.68,
"target": 0.85,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0.04,
"change": 0.04
},
"bbbp": {
"source": 0.08,
"target": 0.74,
"change": 0.66
},
"mutagenicity... | 4 | train | seen | Cc1cccc(C)c1NCCn1cccc1C(=O)N1CC[NH+]2CCCC2C1 | bbbp+plogp+qed |
mumoinstruct:train:4541453d709f23bd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+](C)CCNC(=O)NC1CC2CCCc3cccc1c32 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> O=C(NCCC(F)(F)F)NC1CC2CCCc3cccc1c32 </SMILES> | {"source_smiles": "CC[NH+](C)CCNC(=O)NC1CC2CCCc3cccc1c32", "properties": {"plogp": {"source": -2.18, "target": 0.74, "change": 2.92}, "qed": {"source": 0.76, "target": 0.88, "change": 0.12}, "drd2": {"source": 0.15, "target": 0.11, "change": -0.04}, "bbbp": {"source": 0.74, "target": 0.99, "change": 0.25}, "mutagenicit... | bbbp+plogp+qed | CC[NH+](C)CCNC(=O)NC1CC2CCCc3cccc1c32 | O=C(NCCC(F)(F)F)NC1CC2CCCc3cccc1c32 | {
"plogp": {
"source": -2.18,
"target": 0.74,
"change": 2.92
},
"qed": {
"source": 0.76,
"target": 0.88,
"change": 0.12
},
"drd2": {
"source": 0.15,
"target": 0.11,
"change": -0.04
},
"bbbp": {
"source": 0.74,
"target": 0.99,
"change": 0.25
},
"mutagenic... | 0 | train | seen | O=C(NCCC(F)(F)F)NC1CC2CCCc3cccc1c32 | bbbp+plogp+qed |
mumoinstruct:train:e5a5bef454f1fd17 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(CN2C(=NC(=O)CCC(=O)[O-])SC3CS(=O)(=O)CC32)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> Cc1ccc(CN2C(=NC(=O)C3CC3)SC3CS(=O)(=O)CC32)cc1 </SMILES> | {"source_smiles": "Cc1ccc(CN2C(=NC(=O)CCC(=O)[O-])SC3CS(=O)(=O)CC32)cc1", "properties": {"plogp": {"source": -2.29, "target": -0.52, "change": 1.77}, "qed": {"source": 0.7, "target": 0.82, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.72, "target": 0.97, "change": 0.25}, "... | bbbp+plogp+qed | Cc1ccc(CN2C(=NC(=O)CCC(=O)[O-])SC3CS(=O)(=O)CC32)cc1 | Cc1ccc(CN2C(=NC(=O)C3CC3)SC3CS(=O)(=O)CC32)cc1 | {
"plogp": {
"source": -2.29,
"target": -0.52,
"change": 1.77
},
"qed": {
"source": 0.7,
"target": 0.82,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.72,
"target": 0.97,
"change": 0.25
},
"mutagenicity": {
... | 4 | train | seen | Cc1ccc(CN2C(=NC(=O)C3CC3)SC3CS(=O)(=O)CC32)cc1 | bbbp+plogp+qed |
mumoinstruct:train:8bce897c29e4aabc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+]1CCN(c2ncc(C[NH+]3CCCCC3C(=O)N3CCOCC3)cn2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CCn1cc(C[NH+]2CCCCC2C(=O)N2CCOCC2)cn1 </SMILES> | {"source_smiles": "C[NH+]1CCN(c2ncc(C[NH+]3CCCCC3C(=O)N3CCOCC3)cn2)CC1", "properties": {"plogp": {"source": -5.6, "target": -3.28, "change": 2.32}, "qed": {"source": 0.6, "target": 0.83, "change": 0.23}, "drd2": {"source": 0.02, "target": 0.01, "change": -0.01}, "bbbp": {"source": 0.4, "target": 0.73, "change": 0.33}, ... | bbbp+plogp+qed | C[NH+]1CCN(c2ncc(C[NH+]3CCCCC3C(=O)N3CCOCC3)cn2)CC1 | CCn1cc(C[NH+]2CCCCC2C(=O)N2CCOCC2)cn1 | {
"plogp": {
"source": -5.6,
"target": -3.28,
"change": 2.32
},
"qed": {
"source": 0.6,
"target": 0.83,
"change": 0.23
},
"drd2": {
"source": 0.02,
"target": 0.01,
"change": -0.01
},
"bbbp": {
"source": 0.4,
"target": 0.73,
"change": 0.33
},
"mutagenicit... | 2 | train | seen | CCn1cc(C[NH+]2CCCCC2C(=O)N2CCOCC2)cn1 | bbbp+plogp+qed |
mumoinstruct:train:029e2df56ccdaa20 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1C2Cc3c([nH]c4ccccc34)CN2C(=O)CN1CCO </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> CC(C)CCN1CC(=O)N2Cc3[nH]c4ccccc4c3CC2C1=O </SMILES> | {"source_smiles": "O=C1C2Cc3c([nH]c4ccccc34)CN2C(=O)CN1CCO", "properties": {"plogp": {"source": -1.38, "target": 0.06, "change": 1.44}, "qed": {"source": 0.83, "target": 0.94, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.76, "target": 0.98, "change": 0.22}, "mutagenicity"... | bbbp+plogp+qed | O=C1C2Cc3c([nH]c4ccccc34)CN2C(=O)CN1CCO | CC(C)CCN1CC(=O)N2Cc3[nH]c4ccccc4c3CC2C1=O | {
"plogp": {
"source": -1.38,
"target": 0.06,
"change": 1.44
},
"qed": {
"source": 0.83,
"target": 0.94,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.76,
"target": 0.98,
"change": 0.22
},
"mutagenicity": {
... | 4 | train | seen | CC(C)CCN1CC(=O)N2Cc3[nH]c4ccccc4c3CC2C1=O | bbbp+plogp+qed |
mumoinstruct:train:92c70f4947e8389c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CCC[NH+](CCNC(=O)NCc2csc(N(C)C)n2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> CC1CCCC(CCNC(=O)NCc2csc(N(C)C)n2)C1 </SMILES> | {"source_smiles": "CC1CCC[NH+](CCNC(=O)NCc2csc(N(C)C)n2)C1", "properties": {"plogp": {"source": -3.04, "target": 0.5, "change": 3.54}, "qed": {"source": 0.71, "target": 0.84, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.65, "target": 0.98, "change": 0.33}, "mutagenicity... | bbbp+plogp+qed | CC1CCC[NH+](CCNC(=O)NCc2csc(N(C)C)n2)C1 | CC1CCCC(CCNC(=O)NCc2csc(N(C)C)n2)C1 | {
"plogp": {
"source": -3.04,
"target": 0.5,
"change": 3.54
},
"qed": {
"source": 0.71,
"target": 0.84,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.65,
"target": 0.98,
"change": 0.33
},
"mutagenicity":... | 2 | train | seen | CC1CCCC(CCNC(=O)NCc2csc(N(C)C)n2)C1 | bbbp+plogp+qed |
mumoinstruct:train:b7607c1c2cb8c6e5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCCCCn1c([O-])c(C(=O)Nc2c([O-])[nH]c3ccccc3c2=O)c(=O)c2ccccc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> CCCCCn1c([O-])c(C(=O)Nc2ccc(C)cc2)c(=O)c2ccccc21 </SMILES> | {"source_smiles": "CCCCCn1c([O-])c(C(=O)Nc2c([O-])[nH]c3ccccc3c2=O)c(=O)c2ccccc21", "properties": {"plogp": {"source": 0.15, "target": 1.95, "change": 1.8}, "qed": {"source": 0.45, "target": 0.68, "change": 0.23}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.49, "target": 0.82, "change": ... | bbbp+plogp+qed | CCCCCn1c([O-])c(C(=O)Nc2c([O-])[nH]c3ccccc3c2=O)c(=O)c2ccccc21 | CCCCCn1c([O-])c(C(=O)Nc2ccc(C)cc2)c(=O)c2ccccc21 | {
"plogp": {
"source": 0.15,
"target": 1.95,
"change": 1.8
},
"qed": {
"source": 0.45,
"target": 0.68,
"change": 0.23
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.49,
"target": 0.82,
"change": 0.33
},
"mutagenicity": {
... | 2 | train | seen | CCCCCn1c([O-])c(C(=O)Nc2ccc(C)cc2)c(=O)c2ccccc21 | bbbp+plogp+qed |
mumoinstruct:train:204e4102cd320783 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cccnc1-c1cc(N2CCC(C(=O)NC3CS(=O)(=O)CC3O)CC2)ncc1Cl </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> Cc1cccnc1-c1cc(N2CCC(C(=O)NC3CCOC3)CC2)ncc1Cl </SMILES> | {"source_smiles": "Cc1cccnc1-c1cc(N2CCC(C(=O)NC3CS(=O)(=O)CC3O)CC2)ncc1Cl", "properties": {"plogp": {"source": -0.94, "target": 0.78, "change": 1.72}, "qed": {"source": 0.71, "target": 0.85, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.02, "change": 0.02}, "bbbp": {"source": 0.6, "target": 0.93, "change": 0.33}... | bbbp+plogp+qed | Cc1cccnc1-c1cc(N2CCC(C(=O)NC3CS(=O)(=O)CC3O)CC2)ncc1Cl | Cc1cccnc1-c1cc(N2CCC(C(=O)NC3CCOC3)CC2)ncc1Cl | {
"plogp": {
"source": -0.94,
"target": 0.78,
"change": 1.72
},
"qed": {
"source": 0.71,
"target": 0.85,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0.02,
"change": 0.02
},
"bbbp": {
"source": 0.6,
"target": 0.93,
"change": 0.33
},
"mutagenicity":... | 4 | train | seen | Cc1cccnc1-c1cc(N2CCC(C(=O)NC3CCOC3)CC2)ncc1Cl | bbbp+plogp+qed |
mumoinstruct:train:2c1c6927ff943754 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#CCCS(=O)(=O)CC(O)C(=O)N1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and... | <SMILES> CN1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 </SMILES> | {"source_smiles": "N#CCCS(=O)(=O)CC(O)C(=O)N1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1", "properties": {"plogp": {"source": -1.81, "target": 0.04, "change": 1.85}, "qed": {"source": 0.45, "target": 0.78, "change": 0.33}, "drd2": {"source": 0.02, "target": 0.55, "change": 0.53}, "bbbp": {"source": 0.55, "target": 0.97... | bbbp+plogp+qed | N#CCCS(=O)(=O)CC(O)C(=O)N1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 | CN1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 | {
"plogp": {
"source": -1.81,
"target": 0.04,
"change": 1.85
},
"qed": {
"source": 0.45,
"target": 0.78,
"change": 0.33
},
"drd2": {
"source": 0.02,
"target": 0.55,
"change": 0.53
},
"bbbp": {
"source": 0.55,
"target": 0.97,
"change": 0.42
},
"mutagenici... | 4 | train | seen | CN1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 | bbbp+plogp+qed |
mumoinstruct:train:3f23f04dba56db85 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1C(C(O)c2ccc(O)c(O)c2)CCCN1Cc1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> O=C1C(C(O)c2ccc(Cl)cc2Cl)CCCN1Cc1ccccc1 </SMILES> | {"source_smiles": "O=C1C(C(O)c2ccc(O)c(O)c2)CCCN1Cc1ccccc1", "properties": {"plogp": {"source": 0.31, "target": 1.73, "change": 1.42}, "qed": {"source": 0.75, "target": 0.87, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.54, "target": 0.95, "change": 0.41}, "mutagenicit... | bbbp+plogp+qed | O=C1C(C(O)c2ccc(O)c(O)c2)CCCN1Cc1ccccc1 | O=C1C(C(O)c2ccc(Cl)cc2Cl)CCCN1Cc1ccccc1 | {
"plogp": {
"source": 0.31,
"target": 1.73,
"change": 1.42
},
"qed": {
"source": 0.75,
"target": 0.87,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.54,
"target": 0.95,
"change": 0.41
},
"mutagenicity"... | 5 | train | seen | O=C1C(C(O)c2ccc(Cl)cc2Cl)CCCN1Cc1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:0ac5df5aea3d8cf2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccc6[nH]c(=O)c(=O)[nH]c56)CC4)cccc3[nH]2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized lo... | <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccco5)CC4)cccc3[nH]2)cc1 </SMILES> | {"source_smiles": "CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccc6[nH]c(=O)c(=O)[nH]c56)CC4)cccc3[nH]2)cc1", "properties": {"plogp": {"source": 1.92, "target": 3.09, "change": 1.17}, "qed": {"source": 0.31, "target": 0.48, "change": 0.17}, "drd2": {"source": 0.26, "target": 0.78, "change": 0.52}, "bbbp": {"source": 0.55, "target"... | bbbp+plogp+qed | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccc6[nH]c(=O)c(=O)[nH]c56)CC4)cccc3[nH]2)cc1 | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccco5)CC4)cccc3[nH]2)cc1 | {
"plogp": {
"source": 1.92,
"target": 3.09,
"change": 1.17
},
"qed": {
"source": 0.31,
"target": 0.48,
"change": 0.17
},
"drd2": {
"source": 0.26,
"target": 0.78,
"change": 0.52
},
"bbbp": {
"source": 0.55,
"target": 0.84,
"change": 0.29
},
"mutagenicit... | 5 | train | seen | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccco5)CC4)cccc3[nH]2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:89ae7d9a8a879ea3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C[NH3+])N1CC[NH+](C2CCOC3(CCOCC3)C2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> CC(Cc1cccc(Br)c1)N1CC[NH+](C2CCOC3(CCOCC3)C2)CC1 </SMILES> | {"source_smiles": "CC(C[NH3+])N1CC[NH+](C2CCOC3(CCOCC3)C2)CC1", "properties": {"plogp": {"source": -5.87, "target": -2.16, "change": 3.71}, "qed": {"source": 0.67, "target": 0.78, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.12, "change": 0.11}, "bbbp": {"source": 0.43, "target": 0.72, "change": 0.29}, "mutage... | bbbp+plogp+qed | CC(C[NH3+])N1CC[NH+](C2CCOC3(CCOCC3)C2)CC1 | CC(Cc1cccc(Br)c1)N1CC[NH+](C2CCOC3(CCOCC3)C2)CC1 | {
"plogp": {
"source": -5.87,
"target": -2.16,
"change": 3.71
},
"qed": {
"source": 0.67,
"target": 0.78,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0.12,
"change": 0.11
},
"bbbp": {
"source": 0.43,
"target": 0.72,
"change": 0.29
},
"mutagenic... | 4 | train | seen | CC(Cc1cccc(Br)c1)N1CC[NH+](C2CCOC3(CCOCC3)C2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:d4efb02eb6ebc3bb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1nc(N2CC(O)C([NH+](C)C)C2)c2c([nH+]1)CC[NH2+]CC2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> Cc1nc(N2CC(Oc3ccccc3)C([NH+](C)C)C2)c2c([nH+]1)CC[NH2+]CC2 </SMILES> | {"source_smiles": "Cc1nc(N2CC(O)C([NH+](C)C)C2)c2c([nH+]1)CC[NH2+]CC2", "properties": {"plogp": {"source": -11.32, "target": -8.88, "change": 2.44}, "qed": {"source": 0.53, "target": 0.7, "change": 0.17}, "drd2": {"source": 0.04, "target": 0.03, "change": -0.01}, "bbbp": {"source": 0.12, "target": 0.54, "change": 0.42}... | bbbp+plogp+qed | Cc1nc(N2CC(O)C([NH+](C)C)C2)c2c([nH+]1)CC[NH2+]CC2 | Cc1nc(N2CC(Oc3ccccc3)C([NH+](C)C)C2)c2c([nH+]1)CC[NH2+]CC2 | {
"plogp": {
"source": -11.32,
"target": -8.88,
"change": 2.44
},
"qed": {
"source": 0.53,
"target": 0.7,
"change": 0.17
},
"drd2": {
"source": 0.04,
"target": 0.03,
"change": -0.01
},
"bbbp": {
"source": 0.12,
"target": 0.54,
"change": 0.42
},
"mutageni... | 1 | train | seen | Cc1nc(N2CC(Oc3ccccc3)C([NH+](C)C)C2)c2c([nH+]1)CC[NH2+]CC2 | bbbp+plogp+qed |
mumoinstruct:train:34fdf71eea231040 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)NC3CC(N4CCN(O)CC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and inc... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCC(N(C)C)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)NC3CC(N4CCN(O)CC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": 0.02, "target": 1.02, "change": 1.0}, "qed": {"source": 0.44, "target": 0.59, "change": 0.15}, "drd2": {"source": 0.43, "target": 0.1, "change": -0.33}, "bbbp": {"source": 0.56, "target": 0.8, "chan... | bbbp+plogp+qed | CCc1ncnc(-c2ccc(C(=O)NC3CC(N4CCN(O)CC4)C3)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": 0.02,
"target": 1.02,
"change": 1
},
"qed": {
"source": 0.44,
"target": 0.59,
"change": 0.15
},
"drd2": {
"source": 0.43,
"target": 0.1,
"change": -0.33
},
"bbbp": {
"source": 0.56,
"target": 0.8,
"change": 0.24
},
"mutagenicity": ... | 2 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCC(N(C)C)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+plogp+qed |
mumoinstruct:train:f371367d261413ab | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1(O)CN(S(=O)(=O)c2ccc3c(C(=O)NCC(O)CN4CCC(Oc5ccc(Cl)c(Cl)c5)CC4)c[nH]c(=O)c3c2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penal... | <SMILES> O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2c(F)cccc12 </SMILES> | {"source_smiles": "CC1(O)CN(S(=O)(=O)c2ccc3c(C(=O)NCC(O)CN4CCC(Oc5ccc(Cl)c(Cl)c5)CC4)c[nH]c(=O)c3c2)C1", "properties": {"plogp": {"source": -0.44, "target": 0.95, "change": 1.39}, "qed": {"source": 0.28, "target": 0.45, "change": 0.17}, "drd2": {"source": 0.19, "target": 0.88, "change": 0.69}, "bbbp": {"source": 0.17, ... | bbbp+plogp+qed | CC1(O)CN(S(=O)(=O)c2ccc3c(C(=O)NCC(O)CN4CCC(Oc5ccc(Cl)c(Cl)c5)CC4)c[nH]c(=O)c3c2)C1 | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2c(F)cccc12 | {
"plogp": {
"source": -0.44,
"target": 0.95,
"change": 1.39
},
"qed": {
"source": 0.28,
"target": 0.45,
"change": 0.17
},
"drd2": {
"source": 0.19,
"target": 0.88,
"change": 0.69
},
"bbbp": {
"source": 0.17,
"target": 0.64,
"change": 0.47
},
"mutagenici... | 4 | train | seen | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2c(F)cccc12 | bbbp+plogp+qed |
mumoinstruct:train:23f5ac0d69d54212 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(CNC1CC[NH+](C)C1)[NH+]1CCCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should onl... | <SMILES> CC(CNC1CC[NH+](C)C1)SC1CCCC1 </SMILES> | {"source_smiles": "CC(CNC1CC[NH+](C)C1)[NH+]1CCCC1", "properties": {"plogp": {"source": -7.21, "target": -3.29, "change": 3.92}, "qed": {"source": 0.49, "target": 0.75, "change": 0.26}, "drd2": {"source": 0.02, "target": 0.0, "change": -0.02}, "bbbp": {"source": 0.15, "target": 0.64, "change": 0.49}, "mutagenicity": {"... | bbbp+plogp+qed | CC(CNC1CC[NH+](C)C1)[NH+]1CCCC1 | CC(CNC1CC[NH+](C)C1)SC1CCCC1 | {
"plogp": {
"source": -7.21,
"target": -3.29,
"change": 3.92
},
"qed": {
"source": 0.49,
"target": 0.75,
"change": 0.26
},
"drd2": {
"source": 0.02,
"target": 0,
"change": -0.02
},
"bbbp": {
"source": 0.15,
"target": 0.64,
"change": 0.49
},
"mutagenicit... | 1 | train | seen | CC(CNC1CC[NH+](C)C1)SC1CCCC1 | bbbp+plogp+qed |
mumoinstruct:train:3a958b25968763ad | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)Nc1ccc(C[NH+]2CCN(CCO)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should... | <SMILES> CC(=O)Nc1ccc(C[NH+]2CCN(Cc3ccc(F)c(C)c3)CC2)cc1 </SMILES> | {"source_smiles": "CC(=O)Nc1ccc(C[NH+]2CCN(CCO)CC2)cc1", "properties": {"plogp": {"source": -2.36, "target": -0.2, "change": 2.16}, "qed": {"source": 0.67, "target": 0.86, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.27, "target": 0.67, "change": 0.4}, "mutagenicity": {... | bbbp+plogp+qed | CC(=O)Nc1ccc(C[NH+]2CCN(CCO)CC2)cc1 | CC(=O)Nc1ccc(C[NH+]2CCN(Cc3ccc(F)c(C)c3)CC2)cc1 | {
"plogp": {
"source": -2.36,
"target": -0.2,
"change": 2.16
},
"qed": {
"source": 0.67,
"target": 0.86,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.27,
"target": 0.67,
"change": 0.4
},
"mutagenicity":... | 0 | train | seen | CC(=O)Nc1ccc(C[NH+]2CCN(Cc3ccc(F)c(C)c3)CC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:451d8163572e6010 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(N2CCN(C(=O)N3CCOCC3)CC2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> CCOC1CCN(c2ncnc(CC)c2C#Cc2ccc(N)nc2)CC1 </SMILES> | {"source_smiles": "CCc1ncnc(N2CCN(C(=O)N3CCOCC3)CC2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.6, "target": 0.41, "change": 1.01}, "qed": {"source": 0.72, "target": 0.85, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.02, "change": 0.01}, "bbbp": {"source": 0.62, "target": 0.92, "change": 0.3}, "mu... | bbbp+plogp+qed | CCc1ncnc(N2CCN(C(=O)N3CCOCC3)CC2)c1C#Cc1ccc(N)nc1 | CCOC1CCN(c2ncnc(CC)c2C#Cc2ccc(N)nc2)CC1 | {
"plogp": {
"source": -0.6,
"target": 0.41,
"change": 1.01
},
"qed": {
"source": 0.72,
"target": 0.85,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0.02,
"change": 0.01
},
"bbbp": {
"source": 0.62,
"target": 0.92,
"change": 0.3
},
"mutagenicity... | 4 | train | seen | CCOC1CCN(c2ncnc(CC)c2C#Cc2ccc(N)nc2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:fa625d4a09bca6d3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cnc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized lo... | <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc[nH]5)CC4)cccc3[nH]2)cc1 </SMILES> | {"source_smiles": "CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cnc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1", "properties": {"plogp": {"source": 1.39, "target": 2.69, "change": 1.3}, "qed": {"source": 0.32, "target": 0.48, "change": 0.16}, "drd2": {"source": 0.17, "target": 0.95, "change": 0.78}, "bbbp": {"source": 0.51, "target":... | bbbp+plogp+qed | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cnc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1 | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc[nH]5)CC4)cccc3[nH]2)cc1 | {
"plogp": {
"source": 1.39,
"target": 2.69,
"change": 1.3
},
"qed": {
"source": 0.32,
"target": 0.48,
"change": 0.16
},
"drd2": {
"source": 0.17,
"target": 0.95,
"change": 0.78
},
"bbbp": {
"source": 0.51,
"target": 0.89,
"change": 0.38
},
"mutagenicity... | 2 | train | seen | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc[nH]5)CC4)cccc3[nH]2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:8f3af66c7195deba | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1NC </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 </SMILES> | {"source_smiles": "CNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1NC", "properties": {"plogp": {"source": -1.34, "target": 0.54, "change": 1.88}, "qed": {"source": 0.73, "target": 0.89, "change": 0.16}, "drd2": {"source": 0.1, "target": 0.0, "change": -0.1}, "bbbp": {"source": 0.22, "target": 0.48, "change": 0.26}, "muta... | bbbp+plogp+qed | CNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1NC | CC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | {
"plogp": {
"source": -1.34,
"target": 0.54,
"change": 1.88
},
"qed": {
"source": 0.73,
"target": 0.89,
"change": 0.16
},
"drd2": {
"source": 0.1,
"target": 0,
"change": -0.1
},
"bbbp": {
"source": 0.22,
"target": 0.48,
"change": 0.26
},
"mutagenicity":... | 5 | train | seen | CC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:d53c296c7ef763c1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+]1CCCN(C(=O)NC2CCCCCC2C(=O)[O-])CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> CC1CCCN(C(=O)NC2CCCCCC2C(=O)[O-])C1 </SMILES> | {"source_smiles": "C[NH+]1CCCN(C(=O)NC2CCCCCC2C(=O)[O-])CC1", "properties": {"plogp": {"source": -8.01, "target": -4.82, "change": 3.19}, "qed": {"source": 0.62, "target": 0.77, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.21, "target": 0.95, "change": 0.74}, "mutagenicit... | bbbp+plogp+qed | C[NH+]1CCCN(C(=O)NC2CCCCCC2C(=O)[O-])CC1 | CC1CCCN(C(=O)NC2CCCCCC2C(=O)[O-])C1 | {
"plogp": {
"source": -8.01,
"target": -4.82,
"change": 3.19
},
"qed": {
"source": 0.62,
"target": 0.77,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.21,
"target": 0.95,
"change": 0.74
},
"mutagenicity": {
... | 2 | train | seen | CC1CCCN(C(=O)NC2CCCCCC2C(=O)[O-])C1 | bbbp+plogp+qed |
mumoinstruct:train:69778d0e7bef2a97 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(CO)NC1=NS(=O)(=O)c2ccc(Br)cc2N1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> CCC(C)NC1=NS(=O)(=O)c2cc(Br)ccc2N1 </SMILES> | {"source_smiles": "CC(CO)NC1=NS(=O)(=O)c2ccc(Br)cc2N1", "properties": {"plogp": {"source": -1.32, "target": -0.2, "change": 1.12}, "qed": {"source": 0.75, "target": 0.87, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.25, "target": 0.6, "change": 0.35}, "mutagenicity": {"so... | bbbp+plogp+qed | CC(CO)NC1=NS(=O)(=O)c2ccc(Br)cc2N1 | CCC(C)NC1=NS(=O)(=O)c2cc(Br)ccc2N1 | {
"plogp": {
"source": -1.32,
"target": -0.2,
"change": 1.12
},
"qed": {
"source": 0.75,
"target": 0.87,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.25,
"target": 0.6,
"change": 0.35
},
"mutagenicity": {
... | 2 | train | seen | CCC(C)NC1=NS(=O)(=O)c2cc(Br)ccc2N1 | bbbp+plogp+qed |
mumoinstruct:train:b8fc12aaf52cacb0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1(C)CC(NS(=O)(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)CCO1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> Cc1ccc(S(=O)(=O)NC2CCOC(C)(C)C2)cc1 </SMILES> | {"source_smiles": "CC1(C)CC(NS(=O)(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)CCO1", "properties": {"plogp": {"source": -0.65, "target": 0.5, "change": 1.15}, "qed": {"source": 0.76, "target": 0.93, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.44, "target": 0.92, "change": 0.48}, "mu... | bbbp+plogp+qed | CC1(C)CC(NS(=O)(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)CCO1 | Cc1ccc(S(=O)(=O)NC2CCOC(C)(C)C2)cc1 | {
"plogp": {
"source": -0.65,
"target": 0.5,
"change": 1.15
},
"qed": {
"source": 0.76,
"target": 0.93,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.44,
"target": 0.92,
"change": 0.48
},
"mutagenicity": {
... | 2 | train | seen | Cc1ccc(S(=O)(=O)NC2CCOC(C)(C)C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:cb54356c59735833 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CC[S+]([O-])CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CC(=O)NCC1CN(c2ccc(-n3ccc(C)n3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CC[S+]([O-])CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -1.71, "target": -0.17, "change": 1.54}, "qed": {"source": 0.8, "target": 0.93, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.54, "target": 0.89, "change": 0.35}, "m... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CC[S+]([O-])CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(-n3ccc(C)n3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.71,
"target": -0.17,
"change": 1.54
},
"qed": {
"source": 0.8,
"target": 0.93,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.54,
"target": 0.89,
"change": 0.35
},
"mutagenicity": {
... | 2 | train | seen | CC(=O)NCC1CN(c2ccc(-n3ccc(C)n3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:92093516ca1e32b3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(S(=O)(=O)NCCO)ccc12 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized log... | <SMILES> O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2ccc(F)cc12 </SMILES> | {"source_smiles": "O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(S(=O)(=O)NCCO)ccc12", "properties": {"plogp": {"source": -0.59, "target": 1.01, "change": 1.6}, "qed": {"source": 0.22, "target": 0.45, "change": 0.23}, "drd2": {"source": 0.27, "target": 0.91, "change": 0.64}, "bbbp": {"source": 0.19, "target":... | bbbp+plogp+qed | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(S(=O)(=O)NCCO)ccc12 | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2ccc(F)cc12 | {
"plogp": {
"source": -0.59,
"target": 1.01,
"change": 1.6
},
"qed": {
"source": 0.22,
"target": 0.45,
"change": 0.23
},
"drd2": {
"source": 0.27,
"target": 0.91,
"change": 0.64
},
"bbbp": {
"source": 0.19,
"target": 0.61,
"change": 0.42
},
"mutagenicit... | 2 | train | seen | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2ccc(F)cc12 | bbbp+plogp+qed |
mumoinstruct:train:bfb13adcad10ffc9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)C1CCC(NC(=O)c2cc(S(N)(=O)=O)ccc2Br)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> NS(=O)(=O)c1ccc(Br)c(C(=O)NC2CCCC2)c1 </SMILES> | {"source_smiles": "C[NH+](C)C1CCC(NC(=O)c2cc(S(N)(=O)=O)ccc2Br)C1", "properties": {"plogp": {"source": -2.67, "target": 0.98, "change": 3.65}, "qed": {"source": 0.67, "target": 0.87, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.24, "target": 0.82, "change": 0.58}, "mutagen... | bbbp+plogp+qed | C[NH+](C)C1CCC(NC(=O)c2cc(S(N)(=O)=O)ccc2Br)C1 | NS(=O)(=O)c1ccc(Br)c(C(=O)NC2CCCC2)c1 | {
"plogp": {
"source": -2.67,
"target": 0.98,
"change": 3.65
},
"qed": {
"source": 0.67,
"target": 0.87,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.24,
"target": 0.82,
"change": 0.58
},
"mutagenicity": {
... | 2 | train | seen | NS(=O)(=O)c1ccc(Br)c(C(=O)NC2CCCC2)c1 | bbbp+plogp+qed |
mumoinstruct:train:62d47902c3ce1cad | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC1(C)C[NH2+]CCN1Cc1cccc(O)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only... | <SMILES> CCC1(C)C[NH2+]CCN1Cc1cccc(Oc2ccccc2)c1 </SMILES> | {"source_smiles": "CCC1(C)C[NH2+]CCN1Cc1cccc(O)c1", "properties": {"plogp": {"source": -2.04, "target": 0.09, "change": 2.13}, "qed": {"source": 0.82, "target": 0.92, "change": 0.1}, "drd2": {"source": 0.06, "target": 0.12, "change": 0.06}, "bbbp": {"source": 0.66, "target": 0.87, "change": 0.21}, "mutagenicity": {"sou... | bbbp+plogp+qed | CCC1(C)C[NH2+]CCN1Cc1cccc(O)c1 | CCC1(C)C[NH2+]CCN1Cc1cccc(Oc2ccccc2)c1 | {
"plogp": {
"source": -2.04,
"target": 0.09,
"change": 2.13
},
"qed": {
"source": 0.82,
"target": 0.92,
"change": 0.1
},
"drd2": {
"source": 0.06,
"target": 0.12,
"change": 0.06
},
"bbbp": {
"source": 0.66,
"target": 0.87,
"change": 0.21
},
"mutagenicit... | 5 | train | seen | CCC1(C)C[NH2+]CCN1Cc1cccc(Oc2ccccc2)c1 | bbbp+plogp+qed |
mumoinstruct:train:1d1098a83588e275 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCC(c1ccco1)[NH+](C)C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> CCC(CNC(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C)c1ccccc1 </SMILES> | {"source_smiles": "Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCC(c1ccco1)[NH+](C)C", "properties": {"plogp": {"source": -2.24, "target": 0.89, "change": 3.13}, "qed": {"source": 0.67, "target": 0.8, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.05, "target": 0.73, "change": 0.68}, "m... | bbbp+plogp+qed | Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCC(c1ccco1)[NH+](C)C | CCC(CNC(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C)c1ccccc1 | {
"plogp": {
"source": -2.24,
"target": 0.89,
"change": 3.13
},
"qed": {
"source": 0.67,
"target": 0.8,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.05,
"target": 0.73,
"change": 0.68
},
"mutagenicity": {
... | 4 | train | seen | CCC(CNC(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C)c1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:66f6567a2230f6d5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(Nc1ccc(N2CCCC2=O)cc1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QE... | <SMILES> CC(Nc1ccc(N2CCCC2=O)cc1)C(=O)Nc1cccc(F)c1 </SMILES> | {"source_smiles": "CC(Nc1ccc(N2CCCC2=O)cc1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1", "properties": {"plogp": {"source": 0.44, "target": 1.61, "change": 1.17}, "qed": {"source": 0.64, "target": 0.88, "change": 0.24}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.4, "target": 0.92, "change": 0.52}... | bbbp+plogp+qed | CC(Nc1ccc(N2CCCC2=O)cc1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 | CC(Nc1ccc(N2CCCC2=O)cc1)C(=O)Nc1cccc(F)c1 | {
"plogp": {
"source": 0.44,
"target": 1.61,
"change": 1.17
},
"qed": {
"source": 0.64,
"target": 0.88,
"change": 0.24
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.4,
"target": 0.92,
"change": 0.52
},
"mutagenicity": {
... | 5 | train | seen | CC(Nc1ccc(N2CCCC2=O)cc1)C(=O)Nc1cccc(F)c1 | bbbp+plogp+qed |
mumoinstruct:train:4aa4f45066560479 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient... | <SMILES> Oc1ccc2c3c1OC1c4[nH]c5ccccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "CC(=O)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -28.61, "target": -25.95, "change": 2.66}, "qed": {"source": 0.29, "target": 0.6, "change": 0.31}, "drd2": {"source": 0.03, "target": 0.98, "change": 0.95}, "bbbp": {"source... | bbbp+plogp+qed | CC(=O)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1c4[nH]c5ccccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -28.61,
"target": -25.95,
"change": 2.66
},
"qed": {
"source": 0.29,
"target": 0.6,
"change": 0.31
},
"drd2": {
"source": 0.03,
"target": 0.98,
"change": 0.95
},
"bbbp": {
"source": 0.53,
"target": 0.97,
"change": 0.44
},
"mutageni... | 2 | train | seen | Oc1ccc2c3c1OC1c4[nH]c5ccccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | bbbp+plogp+qed |
mumoinstruct:train:c36811b5e4ac7f7c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(C(CNC(=O)NCc2cccnc2)[NH+]2CCCCC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> COc1ccc(C(Cl)CNC(=O)NCc2cccnc2)cc1 </SMILES> | {"source_smiles": "COc1ccc(C(CNC(=O)NCc2cccnc2)[NH+]2CCCCC2)cc1", "properties": {"plogp": {"source": -1.05, "target": 1.06, "change": 2.11}, "qed": {"source": 0.7, "target": 0.8, "change": 0.1}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.44, "target": 0.85, "change": 0.41}, "mutagenicit... | bbbp+plogp+qed | COc1ccc(C(CNC(=O)NCc2cccnc2)[NH+]2CCCCC2)cc1 | COc1ccc(C(Cl)CNC(=O)NCc2cccnc2)cc1 | {
"plogp": {
"source": -1.05,
"target": 1.06,
"change": 2.11
},
"qed": {
"source": 0.7,
"target": 0.8,
"change": 0.1
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.44,
"target": 0.85,
"change": 0.41
},
"mutagenicity": {
"... | 5 | train | seen | COc1ccc(C(Cl)CNC(=O)NCc2cccnc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:26bbbf1e9a7647b1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=N)NC(=O)N1CCN(c2ccc(N3CC(CNC(C)=O)OC3=O)cc2F)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=N)NC(=O)N1CCN(c2ccc(N3CC(CNC(C)=O)OC3=O)cc2F)CC1", "properties": {"plogp": {"source": -0.93, "target": 0.58, "change": 1.51}, "qed": {"source": 0.5, "target": 0.66, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.51, "change": 0.51}, "bbbp": {"source": 0.45, "target": 0.71, "change": 0.26}, ... | bbbp+plogp+qed | CC(=N)NC(=O)N1CCN(c2ccc(N3CC(CNC(C)=O)OC3=O)cc2F)CC1 | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -0.93,
"target": 0.58,
"change": 1.51
},
"qed": {
"source": 0.5,
"target": 0.66,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0.51,
"change": 0.51
},
"bbbp": {
"source": 0.45,
"target": 0.71,
"change": 0.26
},
"mutagenicity":... | 5 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:0ee00e936722eea9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOC(=O)N1CCC(NC(=O)c2ccc(N3C(=O)C(C)CS3(=O)=O)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> CCOC(=O)N1CCC(NC(=O)c2ccc(Cl)cc2)CC1 </SMILES> | {"source_smiles": "CCOC(=O)N1CCC(NC(=O)c2ccc(N3C(=O)C(C)CS3(=O)=O)cc2)CC1", "properties": {"plogp": {"source": -0.38, "target": 1.89, "change": 2.27}, "qed": {"source": 0.78, "target": 0.93, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.7, "target": 0.99, "change": 0.29}, ... | bbbp+plogp+qed | CCOC(=O)N1CCC(NC(=O)c2ccc(N3C(=O)C(C)CS3(=O)=O)cc2)CC1 | CCOC(=O)N1CCC(NC(=O)c2ccc(Cl)cc2)CC1 | {
"plogp": {
"source": -0.38,
"target": 1.89,
"change": 2.27
},
"qed": {
"source": 0.78,
"target": 0.93,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.7,
"target": 0.99,
"change": 0.29
},
"mutagenicity": {
... | 5 | train | seen | CCOC(=O)N1CCC(NC(=O)c2ccc(Cl)cc2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:f706b2f17f782986 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(S(=O)(=O)NC(=O)NCCC(=O)O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should... | <SMILES> Cc1ccc(S(=O)(=O)NC(=O)NCc2ccccc2)cc1 </SMILES> | {"source_smiles": "Cc1ccc(S(=O)(=O)NC(=O)NCCC(=O)O)cc1", "properties": {"plogp": {"source": 0.2, "target": 1.65, "change": 1.45}, "qed": {"source": 0.73, "target": 0.91, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.37, "target": 0.67, "change": 0.3}, "mutagenicity": {"sou... | bbbp+plogp+qed | Cc1ccc(S(=O)(=O)NC(=O)NCCC(=O)O)cc1 | Cc1ccc(S(=O)(=O)NC(=O)NCc2ccccc2)cc1 | {
"plogp": {
"source": 0.2,
"target": 1.65,
"change": 1.45
},
"qed": {
"source": 0.73,
"target": 0.91,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.37,
"target": 0.67,
"change": 0.3
},
"mutagenicity": {
"... | 1 | train | seen | Cc1ccc(S(=O)(=O)NC(=O)NCc2ccccc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:a270308694f33147 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+]1CCCC1CNC(=O)NCCOc1ccc(F)c(F)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> O=C(NCCOc1ccc(F)c(F)c1)NCC1CC1 </SMILES> | {"source_smiles": "CC[NH+]1CCCC1CNC(=O)NCCOc1ccc(F)c(F)c1", "properties": {"plogp": {"source": -2.26, "target": 1.2, "change": 3.46}, "qed": {"source": 0.65, "target": 0.78, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.6, "target": 0.99, "change": 0.39}, "mutagenicity"... | bbbp+plogp+qed | CC[NH+]1CCCC1CNC(=O)NCCOc1ccc(F)c(F)c1 | O=C(NCCOc1ccc(F)c(F)c1)NCC1CC1 | {
"plogp": {
"source": -2.26,
"target": 1.2,
"change": 3.46
},
"qed": {
"source": 0.65,
"target": 0.78,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.6,
"target": 0.99,
"change": 0.39
},
"mutagenicity":... | 0 | train | seen | O=C(NCCOc1ccc(F)c(F)c1)NCC1CC1 | bbbp+plogp+qed |
mumoinstruct:train:86515ce8249958fe | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CC[NH+](CC2CCCN(C(=O)NC3CCc4c(O)cccc43)C2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> CCOC1CCCN(C(=O)NC2CCc3c(O)cccc32)C1 </SMILES> | {"source_smiles": "CC1CC[NH+](CC2CCCN(C(=O)NC3CCc4c(O)cccc43)C2)CC1", "properties": {"plogp": {"source": -1.48, "target": 0.18, "change": 1.66}, "qed": {"source": 0.76, "target": 0.9, "change": 0.14}, "drd2": {"source": 0.03, "target": 0.01, "change": -0.02}, "bbbp": {"source": 0.7, "target": 0.99, "change": 0.29}, "mu... | bbbp+plogp+qed | CC1CC[NH+](CC2CCCN(C(=O)NC3CCc4c(O)cccc43)C2)CC1 | CCOC1CCCN(C(=O)NC2CCc3c(O)cccc32)C1 | {
"plogp": {
"source": -1.48,
"target": 0.18,
"change": 1.66
},
"qed": {
"source": 0.76,
"target": 0.9,
"change": 0.14
},
"drd2": {
"source": 0.03,
"target": 0.01,
"change": -0.02
},
"bbbp": {
"source": 0.7,
"target": 0.99,
"change": 0.29
},
"mutagenicit... | 0 | train | seen | CCOC1CCCN(C(=O)NC2CCc3c(O)cccc32)C1 | bbbp+plogp+qed |
mumoinstruct:train:6339c265eab13e29 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C([O-])C1Cc2[nH]c[nH+]c2CN1C(=O)N1CCCC(O)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CC1CCCCN1C(=O)N1Cc2[nH+]c[nH]c2CC1C(=O)[O-] </SMILES> | {"source_smiles": "O=C([O-])C1Cc2[nH]c[nH+]c2CN1C(=O)N1CCCC(O)C1", "properties": {"plogp": {"source": -5.29, "target": -4.24, "change": 1.05}, "qed": {"source": 0.62, "target": 0.74, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.41, "target": 0.76, "change": 0.35}, "muta... | bbbp+plogp+qed | O=C([O-])C1Cc2[nH]c[nH+]c2CN1C(=O)N1CCCC(O)C1 | CC1CCCCN1C(=O)N1Cc2[nH+]c[nH]c2CC1C(=O)[O-] | {
"plogp": {
"source": -5.29,
"target": -4.24,
"change": 1.05
},
"qed": {
"source": 0.62,
"target": 0.74,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.41,
"target": 0.76,
"change": 0.35
},
"mutagenicity... | 2 | train | seen | CC1CCCCN1C(=O)N1Cc2[nH+]c[nH]c2CC1C(=O)[O-] | bbbp+plogp+qed |
mumoinstruct:train:02750aa98d181c21 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)CN(CC[NH+](C)C)C(=O)NC1CCS(=O)(=O)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> CC(C)CN(C(=O)NC1CCS(=O)(=O)C1)C1CC1 </SMILES> | {"source_smiles": "CC(C)CN(CC[NH+](C)C)C(=O)NC1CCS(=O)(=O)C1", "properties": {"plogp": {"source": -3.42, "target": -0.76, "change": 2.66}, "qed": {"source": 0.66, "target": 0.83, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.56, "target": 0.98, "change": 0.42}, "mutagenici... | bbbp+plogp+qed | CC(C)CN(CC[NH+](C)C)C(=O)NC1CCS(=O)(=O)C1 | CC(C)CN(C(=O)NC1CCS(=O)(=O)C1)C1CC1 | {
"plogp": {
"source": -3.42,
"target": -0.76,
"change": 2.66
},
"qed": {
"source": 0.66,
"target": 0.83,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.56,
"target": 0.98,
"change": 0.42
},
"mutagenicity": {
... | 5 | train | seen | CC(C)CN(C(=O)NC1CCS(=O)(=O)C1)C1CC1 | bbbp+plogp+qed |
mumoinstruct:train:702201bdbd159239 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)C(Cc1ccccc1)NC(=O)c1cccc(S(=O)(=O)N(C)C)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> COC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1 </SMILES> | {"source_smiles": "COC(=O)C(Cc1ccccc1)NC(=O)c1cccc(S(=O)(=O)N(C)C)c1", "properties": {"plogp": {"source": 0.33, "target": 1.33, "change": 1.0}, "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": 0.9, "change": 0.39}, "mutage... | bbbp+plogp+qed | COC(=O)C(Cc1ccccc1)NC(=O)c1cccc(S(=O)(=O)N(C)C)c1 | COC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1 | {
"plogp": {
"source": 0.33,
"target": 1.33,
"change": 1
},
"qed": {
"source": 0.72,
"target": 0.86,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.51,
"target": 0.9,
"change": 0.39
},
"mutagenicity": {
"so... | 1 | train | seen | COC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:bc9c9a924fa46146 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(OCCO)N1CCCC([NH+]2CCCC2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only... | <SMILES> O=C(OCCOc1ccccc1)N1CCCC([NH+]2CCCC2)C1 </SMILES> | {"source_smiles": "O=C(OCCO)N1CCCC([NH+]2CCCC2)C1", "properties": {"plogp": {"source": -3.72, "target": -1.44, "change": 2.28}, "qed": {"source": 0.69, "target": 0.83, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.41, "target": 0.79, "change": 0.38}, "mutagenicity": {"sour... | bbbp+plogp+qed | O=C(OCCO)N1CCCC([NH+]2CCCC2)C1 | O=C(OCCOc1ccccc1)N1CCCC([NH+]2CCCC2)C1 | {
"plogp": {
"source": -3.72,
"target": -1.44,
"change": 2.28
},
"qed": {
"source": 0.69,
"target": 0.83,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.41,
"target": 0.79,
"change": 0.38
},
"mutagenicity": {
... | 4 | train | seen | O=C(OCCOc1ccccc1)N1CCCC([NH+]2CCCC2)C1 | bbbp+plogp+qed |
mumoinstruct:train:aafc15bd2ba3cbf6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccccc1C1CN(C(=O)c2c[nH]c(=O)cn2)C2C3CC[NH+](CC3)C12 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> COc1ccccc1C1CN(C(=O)c2occc2C)C2C3CC[NH+](CC3)C12 </SMILES> | {"source_smiles": "COc1ccccc1C1CN(C(=O)c2c[nH]c(=O)cn2)C2C3CC[NH+](CC3)C12", "properties": {"plogp": {"source": -4.18, "target": -2.81, "change": 1.37}, "qed": {"source": 0.79, "target": 0.9, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.02, "change": 0.01}, "bbbp": {"source": 0.34, "target": 0.75, "change": 0.... | bbbp+plogp+qed | COc1ccccc1C1CN(C(=O)c2c[nH]c(=O)cn2)C2C3CC[NH+](CC3)C12 | COc1ccccc1C1CN(C(=O)c2occc2C)C2C3CC[NH+](CC3)C12 | {
"plogp": {
"source": -4.18,
"target": -2.81,
"change": 1.37
},
"qed": {
"source": 0.79,
"target": 0.9,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0.02,
"change": 0.01
},
"bbbp": {
"source": 0.34,
"target": 0.75,
"change": 0.41
},
"mutagenici... | 1 | train | seen | COc1ccccc1C1CN(C(=O)c2occc2C)C2C3CC[NH+](CC3)C12 | bbbp+plogp+qed |
mumoinstruct:train:0086ec9551cb9429 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(C2CC(=O)c3c(cc(O)c(OC)c3O)O2)ccc1O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> COc1cc(C2CC(=O)c3ccccc3O2)ccc1O </SMILES> | {"source_smiles": "COc1cc(C2CC(=O)c3c(cc(O)c(OC)c3O)O2)ccc1O", "properties": {"plogp": {"source": 0.25, "target": 1.26, "change": 1.01}, "qed": {"source": 0.79, "target": 0.91, "change": 0.12}, "drd2": {"source": 0.05, "target": 0.0, "change": -0.05}, "bbbp": {"source": 0.28, "target": 0.79, "change": 0.51}, "mutagenic... | bbbp+plogp+qed | COc1cc(C2CC(=O)c3c(cc(O)c(OC)c3O)O2)ccc1O | COc1cc(C2CC(=O)c3ccccc3O2)ccc1O | {
"plogp": {
"source": 0.25,
"target": 1.26,
"change": 1.01
},
"qed": {
"source": 0.79,
"target": 0.91,
"change": 0.12
},
"drd2": {
"source": 0.05,
"target": 0,
"change": -0.05
},
"bbbp": {
"source": 0.28,
"target": 0.79,
"change": 0.51
},
"mutagenicity"... | 1 | train | seen | COc1cc(C2CC(=O)c3ccccc3O2)ccc1O | bbbp+plogp+qed |
mumoinstruct:train:ab419284fd5318f7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2nccc(C(O)CN3CCC(NC(=O)C(=O)c4c[nH]c5c(C)cccc45)CC3)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and incre... | <SMILES> COc1ccc2nccc(C(O)CN3CCC(NC(=O)c4ccc(Cl)c(Cl)c4)CC3)c2c1 </SMILES> | {"source_smiles": "COc1ccc2nccc(C(O)CN3CCC(NC(=O)C(=O)c4c[nH]c5c(C)cccc45)CC3)c2c1", "properties": {"plogp": {"source": 0.84, "target": 1.95, "change": 1.11}, "qed": {"source": 0.27, "target": 0.55, "change": 0.28}, "drd2": {"source": 0.27, "target": 0.94, "change": 0.67}, "bbbp": {"source": 0.23, "target": 0.57, "chan... | bbbp+plogp+qed | COc1ccc2nccc(C(O)CN3CCC(NC(=O)C(=O)c4c[nH]c5c(C)cccc45)CC3)c2c1 | COc1ccc2nccc(C(O)CN3CCC(NC(=O)c4ccc(Cl)c(Cl)c4)CC3)c2c1 | {
"plogp": {
"source": 0.84,
"target": 1.95,
"change": 1.11
},
"qed": {
"source": 0.27,
"target": 0.55,
"change": 0.28
},
"drd2": {
"source": 0.27,
"target": 0.94,
"change": 0.67
},
"bbbp": {
"source": 0.23,
"target": 0.57,
"change": 0.34
},
"mutagenicit... | 4 | train | seen | COc1ccc2nccc(C(O)CN3CCC(NC(=O)c4ccc(Cl)c(Cl)c4)CC3)c2c1 | bbbp+plogp+qed |
mumoinstruct:train:9dc773018e387cee | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC(C)NC(=O)NCc1ccc(C[NH+](C)C)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> CCC(C)NC(=O)NCc1ccc(F)cc1 </SMILES> | {"source_smiles": "CCC(C)NC(=O)NCc1ccc(C[NH+](C)C)cc1", "properties": {"plogp": {"source": -1.23, "target": 1.31, "change": 2.54}, "qed": {"source": 0.7, "target": 0.81, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.39, "target": 0.98, "change": 0.59}, "mutagenicity": {"so... | bbbp+plogp+qed | CCC(C)NC(=O)NCc1ccc(C[NH+](C)C)cc1 | CCC(C)NC(=O)NCc1ccc(F)cc1 | {
"plogp": {
"source": -1.23,
"target": 1.31,
"change": 2.54
},
"qed": {
"source": 0.7,
"target": 0.81,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.39,
"target": 0.98,
"change": 0.59
},
"mutagenicity": {
... | 5 | train | seen | CCC(C)NC(=O)NCc1ccc(F)cc1 | bbbp+plogp+qed |
mumoinstruct:train:cd5594b91410902d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized lo... | <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccs5)CC4)cccc3[nH]2)cc1 </SMILES> | {"source_smiles": "CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1", "properties": {"plogp": {"source": 2.0, "target": 3.41, "change": 1.41}, "qed": {"source": 0.31, "target": 0.44, "change": 0.13}, "drd2": {"source": 0.23, "target": 0.78, "change": 0.55}, "bbbp": {"source": 0.52, "target":... | bbbp+plogp+qed | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1 | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccs5)CC4)cccc3[nH]2)cc1 | {
"plogp": {
"source": 2,
"target": 3.41,
"change": 1.41
},
"qed": {
"source": 0.31,
"target": 0.44,
"change": 0.13
},
"drd2": {
"source": 0.23,
"target": 0.78,
"change": 0.55
},
"bbbp": {
"source": 0.52,
"target": 0.92,
"change": 0.4
},
"mutagenicity": ... | 5 | train | seen | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccs5)CC4)cccc3[nH]2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:727f26cc5b436ba6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(NC(=O)C(=O)NCC(O)C[NH+](C)C)c(F)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> Cc1ccc(NC(=O)C(=O)NCC(O)C(C)(C)C)c(F)c1 </SMILES> | {"source_smiles": "Cc1ccc(NC(=O)C(=O)NCC(O)C[NH+](C)C)c(F)c1", "properties": {"plogp": {"source": -3.0, "target": 0.03, "change": 3.03}, "qed": {"source": 0.51, "target": 0.74, "change": 0.23}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.13, "target": 0.83, "change": 0.7}, "mutagenicity"... | bbbp+plogp+qed | Cc1ccc(NC(=O)C(=O)NCC(O)C[NH+](C)C)c(F)c1 | Cc1ccc(NC(=O)C(=O)NCC(O)C(C)(C)C)c(F)c1 | {
"plogp": {
"source": -3,
"target": 0.03,
"change": 3.03
},
"qed": {
"source": 0.51,
"target": 0.74,
"change": 0.23
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.13,
"target": 0.83,
"change": 0.7
},
"mutagenicity": {
"s... | 2 | train | seen | Cc1ccc(NC(=O)C(=O)NCC(O)C(C)(C)C)c(F)c1 | bbbp+plogp+qed |
mumoinstruct:train:258f20722116f308 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCNC(=O)N1CCC([NH2+]C(C)c2cccc(S(=O)(=O)NC)c2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> CCNC(=O)N1CCC([NH2+]C(C)c2cccc(OCc3ccccc3)c2)C1 </SMILES> | {"source_smiles": "CCNC(=O)N1CCC([NH2+]C(C)c2cccc(S(=O)(=O)NC)c2)C1", "properties": {"plogp": {"source": -2.58, "target": -0.25, "change": 2.33}, "qed": {"source": 0.67, "target": 0.79, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.35, "target": 0.75, "change": 0.4}, "muta... | bbbp+plogp+qed | CCNC(=O)N1CCC([NH2+]C(C)c2cccc(S(=O)(=O)NC)c2)C1 | CCNC(=O)N1CCC([NH2+]C(C)c2cccc(OCc3ccccc3)c2)C1 | {
"plogp": {
"source": -2.58,
"target": -0.25,
"change": 2.33
},
"qed": {
"source": 0.67,
"target": 0.79,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.35,
"target": 0.75,
"change": 0.4
},
"mutagenicity": {
... | 2 | train | seen | CCNC(=O)N1CCC([NH2+]C(C)c2cccc(OCc3ccccc3)c2)C1 | bbbp+plogp+qed |
mumoinstruct:train:ad518d85fab871f4 | 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)c1ccccc1F </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)c1ccccc1F | {
"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": {
... | 2 | train | seen | O=C(NCC1CCCN1S(=O)(=O)c1cccs1)c1ccccc1F | bbbp+plogp+qed |
mumoinstruct:train:f5aa4725222a8552 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC(CC)N(CCO)C(=O)C1CCC(C[NH3+])O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> CCC(CC)N(CC(F)(F)F)C(=O)C1CCC(C[NH3+])O1 </SMILES> | {"source_smiles": "CCC(CC)N(CCO)C(=O)C1CCC(C[NH3+])O1", "properties": {"plogp": {"source": -3.09, "target": -2.04, "change": 1.05}, "qed": {"source": 0.66, "target": 0.8, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.55, "target": 0.95, "change": 0.4}, "mutagenicity": {"so... | bbbp+plogp+qed | CCC(CC)N(CCO)C(=O)C1CCC(C[NH3+])O1 | CCC(CC)N(CC(F)(F)F)C(=O)C1CCC(C[NH3+])O1 | {
"plogp": {
"source": -3.09,
"target": -2.04,
"change": 1.05
},
"qed": {
"source": 0.66,
"target": 0.8,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.55,
"target": 0.95,
"change": 0.4
},
"mutagenicity": {
... | 5 | train | seen | CCC(CC)N(CC(F)(F)F)C(=O)C1CCC(C[NH3+])O1 | bbbp+plogp+qed |
mumoinstruct:train:1fb6c2f8798a454c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CC(=O)N3)cc1C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> Cc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc1C </SMILES> | {"source_smiles": "Cc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CC(=O)N3)cc1C", "properties": {"plogp": {"source": -2.45, "target": 1.26, "change": 3.71}, "qed": {"source": 0.73, "target": 0.9, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.47, "target": 0.78, "change": 0.31}, "mutage... | bbbp+plogp+qed | Cc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CC(=O)N3)cc1C | Cc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc1C | {
"plogp": {
"source": -2.45,
"target": 1.26,
"change": 3.71
},
"qed": {
"source": 0.73,
"target": 0.9,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.47,
"target": 0.78,
"change": 0.31
},
"mutagenicity": {
... | 0 | train | seen | Cc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc1C | bbbp+plogp+qed |
mumoinstruct:train:524a2ce6acf7689b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C(=NC)NC#N)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and inc... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCN(C(=NC)NC#N)CC3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.33, "target": 1.06, "change": 1.39}, "qed": {"source": 0.18, "target": 0.56, "change": 0.38}, "drd2": {"source": 0.02, "target": 0.57, "change": 0.55}, "bbbp": {"source": 0.15, "target": 0.86, "c... | bbbp+plogp+qed | CCc1ncnc(-c2ccc(C(=O)N3CCN(C(=NC)NC#N)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.33,
"target": 1.06,
"change": 1.39
},
"qed": {
"source": 0.18,
"target": 0.56,
"change": 0.38
},
"drd2": {
"source": 0.02,
"target": 0.57,
"change": 0.55
},
"bbbp": {
"source": 0.15,
"target": 0.86,
"change": 0.71
},
"mutagenici... | 4 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+plogp+qed |
mumoinstruct:train:3c4904de19c6ac88 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)CC(NC1CCCC([NH3+])C1)c1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> CC(C)C(NC1CCCC([NH3+])C1)c1ccccc1 </SMILES> | {"source_smiles": "C[NH+](C)CC(NC1CCCC([NH3+])C1)c1ccccc1", "properties": {"plogp": {"source": -3.48, "target": -0.59, "change": 2.89}, "qed": {"source": 0.69, "target": 0.84, "change": 0.15}, "drd2": {"source": 0.03, "target": 0.01, "change": -0.02}, "bbbp": {"source": 0.59, "target": 0.93, "change": 0.34}, "mutagenic... | bbbp+plogp+qed | C[NH+](C)CC(NC1CCCC([NH3+])C1)c1ccccc1 | CC(C)C(NC1CCCC([NH3+])C1)c1ccccc1 | {
"plogp": {
"source": -3.48,
"target": -0.59,
"change": 2.89
},
"qed": {
"source": 0.69,
"target": 0.84,
"change": 0.15
},
"drd2": {
"source": 0.03,
"target": 0.01,
"change": -0.02
},
"bbbp": {
"source": 0.59,
"target": 0.93,
"change": 0.34
},
"mutageni... | 2 | train | seen | CC(C)C(NC1CCCC([NH3+])C1)c1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:89c6df47564cd8e4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C([O-])c1ccccc1N1CC[NH+]2CCCCC2C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should... | <SMILES> Cc1cccc(NC(=O)c2ccccc2N2CC[NH+]3CCCCC3C2)c1 </SMILES> | {"source_smiles": "O=C([O-])c1ccccc1N1CC[NH+]2CCCCC2C1", "properties": {"plogp": {"source": -4.02, "target": -0.7, "change": 3.32}, "qed": {"source": 0.77, "target": 0.89, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.37, "target": 0.85, "change": 0.48}, "mutagenicity": {"... | bbbp+plogp+qed | O=C([O-])c1ccccc1N1CC[NH+]2CCCCC2C1 | Cc1cccc(NC(=O)c2ccccc2N2CC[NH+]3CCCCC3C2)c1 | {
"plogp": {
"source": -4.02,
"target": -0.7,
"change": 3.32
},
"qed": {
"source": 0.77,
"target": 0.89,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.37,
"target": 0.85,
"change": 0.48
},
"mutagenicity": {
... | 4 | train | seen | Cc1cccc(NC(=O)c2ccccc2N2CC[NH+]3CCCCC3C2)c1 | bbbp+plogp+qed |
mumoinstruct:train:910f61cfa6257e90 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc(CNC(=O)c2cccc(C(=O)O)n2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc(CNC(=O)c2cccc(C(=O)O)n2)cc1", "properties": {"plogp": {"source": 0.0, "target": 1.18, "change": 1.18}, "qed": {"source": 0.72, "target": 0.89, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.23, "target": 0.73, "change": 0.5}, "mutagenicity... | bbbp+plogp+qed | NS(=O)(=O)c1ccc(CNC(=O)c2cccc(C(=O)O)n2)cc1 | NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1 | {
"plogp": {
"source": 0,
"target": 1.18,
"change": 1.18
},
"qed": {
"source": 0.72,
"target": 0.89,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.23,
"target": 0.73,
"change": 0.5
},
"mutagenicity": {
"so... | 4 | train | seen | NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:377262e67748f52d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)C(C)S4)CC2)cc1C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase... | <SMILES> Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C)c(C)c3)CC2)cc1 </SMILES> | {"source_smiles": "Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)C(C)S4)CC2)cc1C", "properties": {"plogp": {"source": 1.33, "target": 2.45, "change": 1.12}, "qed": {"source": 0.7, "target": 0.87, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.67, "target": 0.92, "change": 0.... | bbbp+plogp+qed | Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)C(C)S4)CC2)cc1C | Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C)c(C)c3)CC2)cc1 | {
"plogp": {
"source": 1.33,
"target": 2.45,
"change": 1.12
},
"qed": {
"source": 0.7,
"target": 0.87,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.67,
"target": 0.92,
"change": 0.25
},
"mutagenicity": {
... | 4 | train | seen | Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C)c(C)c3)CC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:359703d9fe3c146a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(C2=NOC(C(=O)NCO)C2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only... | <SMILES> CCc1ccccc1NC(=O)C1CC(c2ccc(OC)cc2)=NO1 </SMILES> | {"source_smiles": "COc1ccc(C2=NOC(C(=O)NCO)C2)cc1", "properties": {"plogp": {"source": -1.05, "target": 1.48, "change": 2.53}, "qed": {"source": 0.75, "target": 0.92, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.68, "target": 0.93, "change": 0.25}, "mutagenicity": {"sourc... | bbbp+plogp+qed | COc1ccc(C2=NOC(C(=O)NCO)C2)cc1 | CCc1ccccc1NC(=O)C1CC(c2ccc(OC)cc2)=NO1 | {
"plogp": {
"source": -1.05,
"target": 1.48,
"change": 2.53
},
"qed": {
"source": 0.75,
"target": 0.92,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.68,
"target": 0.93,
"change": 0.25
},
"mutagenicity": {
... | 4 | train | seen | CCc1ccccc1NC(=O)C1CC(c2ccc(OC)cc2)=NO1 | bbbp+plogp+qed |
mumoinstruct:train:078bec3641174d61 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CN1CCN(c2ccc(F)cc2)CC1)Nc1ccc(-n2cnnn2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> O=C(CN1CCN(c2ccc(F)cc2)CC1)Nc1ccc(Br)cc1 </SMILES> | {"source_smiles": "O=C(CN1CCN(c2ccc(F)cc2)CC1)Nc1ccc(-n2cnnn2)cc1", "properties": {"plogp": {"source": 0.74, "target": 2.4, "change": 1.66}, "qed": {"source": 0.72, "target": 0.87, "change": 0.15}, "drd2": {"source": 0.02, "target": 0.02, "change": 0.0}, "bbbp": {"source": 0.76, "target": 0.98, "change": 0.22}, "mutage... | bbbp+plogp+qed | O=C(CN1CCN(c2ccc(F)cc2)CC1)Nc1ccc(-n2cnnn2)cc1 | O=C(CN1CCN(c2ccc(F)cc2)CC1)Nc1ccc(Br)cc1 | {
"plogp": {
"source": 0.74,
"target": 2.4,
"change": 1.66
},
"qed": {
"source": 0.72,
"target": 0.87,
"change": 0.15
},
"drd2": {
"source": 0.02,
"target": 0.02,
"change": 0
},
"bbbp": {
"source": 0.76,
"target": 0.98,
"change": 0.22
},
"mutagenicity": ... | 5 | train | seen | O=C(CN1CCN(c2ccc(F)cc2)CC1)Nc1ccc(Br)cc1 | bbbp+plogp+qed |
mumoinstruct:train:6bb8e624ab011851 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)CNC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> O=C(NCc1cccnc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 </SMILES> | {"source_smiles": "O=C(O)CNC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1", "properties": {"plogp": {"source": -0.46, "target": 0.55, "change": 1.01}, "qed": {"source": 0.75, "target": 0.86, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.42, "target": 0.64, "change": 0.22}, "mutagenicity... | bbbp+plogp+qed | O=C(O)CNC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 | O=C(NCc1cccnc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 | {
"plogp": {
"source": -0.46,
"target": 0.55,
"change": 1.01
},
"qed": {
"source": 0.75,
"target": 0.86,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.42,
"target": 0.64,
"change": 0.22
},
"mutagenicity": {
... | 0 | train | seen | O=C(NCc1cccnc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:0b14e88c7f01dac8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCN(CC(=O)NCc1cccs1)C(=O)c1cccc(S(=O)(=O)N(C)C)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> CCN(CC(=O)NCc1cccs1)C(=O)c1cccc(Cl)c1 </SMILES> | {"source_smiles": "CCN(CC(=O)NCc1cccs1)C(=O)c1cccc(S(=O)(=O)N(C)C)c1", "properties": {"plogp": {"source": 0.71, "target": 1.93, "change": 1.22}, "qed": {"source": 0.72, "target": 0.88, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.6, "target": 0.93, "change": 0.33}, "mutag... | bbbp+plogp+qed | CCN(CC(=O)NCc1cccs1)C(=O)c1cccc(S(=O)(=O)N(C)C)c1 | CCN(CC(=O)NCc1cccs1)C(=O)c1cccc(Cl)c1 | {
"plogp": {
"source": 0.71,
"target": 1.93,
"change": 1.22
},
"qed": {
"source": 0.72,
"target": 0.88,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.6,
"target": 0.93,
"change": 0.33
},
"mutagenicity": {
... | 1 | train | seen | CCN(CC(=O)NCc1cccs1)C(=O)c1cccc(Cl)c1 | bbbp+plogp+qed |
mumoinstruct:train:6b85591457d4ca31 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Nc1cnn(CC[NH+]2CCCCC2)c1)N1CCCC1CO </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> O=C(Nc1cnn(CC[NH+]2CCCCC2)c1)N1CCCC2CCCC21 </SMILES> | {"source_smiles": "O=C(Nc1cnn(CC[NH+]2CCCCC2)c1)N1CCCC1CO", "properties": {"plogp": {"source": -2.83, "target": -1.8, "change": 1.03}, "qed": {"source": 0.71, "target": 0.87, "change": 0.16}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.21, "target": 0.87, "change": 0.66}, "mutagenicity... | bbbp+plogp+qed | O=C(Nc1cnn(CC[NH+]2CCCCC2)c1)N1CCCC1CO | O=C(Nc1cnn(CC[NH+]2CCCCC2)c1)N1CCCC2CCCC21 | {
"plogp": {
"source": -2.83,
"target": -1.8,
"change": 1.03
},
"qed": {
"source": 0.71,
"target": 0.87,
"change": 0.16
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.21,
"target": 0.87,
"change": 0.66
},
"mutagenicity"... | 4 | train | seen | O=C(Nc1cnn(CC[NH+]2CCCCC2)c1)N1CCCC2CCCC21 | bbbp+plogp+qed |
mumoinstruct:train:1d37bb717901d0e4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCCC(=O)Nc1cccc(NC(=O)NC2CC[NH+](C3CC3)CC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CCCC(=O)Nc1cccc(NC(=O)NC2CC2)c1 </SMILES> | {"source_smiles": "CCCC(=O)Nc1cccc(NC(=O)NC2CC[NH+](C3CC3)CC2)c1", "properties": {"plogp": {"source": -0.5, "target": 1.95, "change": 2.45}, "qed": {"source": 0.63, "target": 0.76, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.68, "target": 0.97, "change": 0.29}, "mutag... | bbbp+plogp+qed | CCCC(=O)Nc1cccc(NC(=O)NC2CC[NH+](C3CC3)CC2)c1 | CCCC(=O)Nc1cccc(NC(=O)NC2CC2)c1 | {
"plogp": {
"source": -0.5,
"target": 1.95,
"change": 2.45
},
"qed": {
"source": 0.63,
"target": 0.76,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.68,
"target": 0.97,
"change": 0.29
},
"mutagenicity"... | 0 | train | seen | CCCC(=O)Nc1cccc(NC(=O)NC2CC2)c1 | bbbp+plogp+qed |
mumoinstruct:train:2bd0a89bf2243d66 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(NC(=O)NCC1([NH+](C)C)CCCCC1)c1nncn1C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> CC(NC(=O)NCC1(c2ccccc2)CCC1)c1nncn1C </SMILES> | {"source_smiles": "CC(NC(=O)NCC1([NH+](C)C)CCCCC1)c1nncn1C", "properties": {"plogp": {"source": -2.76, "target": 0.26, "change": 3.02}, "qed": {"source": 0.72, "target": 0.89, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.57, "target": 0.97, "change": 0.4}, "mutagenicity":... | bbbp+plogp+qed | CC(NC(=O)NCC1([NH+](C)C)CCCCC1)c1nncn1C | CC(NC(=O)NCC1(c2ccccc2)CCC1)c1nncn1C | {
"plogp": {
"source": -2.76,
"target": 0.26,
"change": 3.02
},
"qed": {
"source": 0.72,
"target": 0.89,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.57,
"target": 0.97,
"change": 0.4
},
"mutagenicity": {
... | 4 | train | seen | CC(NC(=O)NCC1(c2ccccc2)CCC1)c1nncn1C | bbbp+plogp+qed |
mumoinstruct:train:ba2d0250b94d4a7a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)NCC1CCCO1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> Cc1ccccc1OCC(=O)NCC1CCCO1 </SMILES> | {"source_smiles": "Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)NCC1CCCO1", "properties": {"plogp": {"source": -0.57, "target": 0.6, "change": 1.17}, "qed": {"source": 0.73, "target": 0.86, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.75, "target": 0.99, "change": 0.24}, "mutagenic... | bbbp+plogp+qed | Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)NCC1CCCO1 | Cc1ccccc1OCC(=O)NCC1CCCO1 | {
"plogp": {
"source": -0.57,
"target": 0.6,
"change": 1.17
},
"qed": {
"source": 0.73,
"target": 0.86,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.75,
"target": 0.99,
"change": 0.24
},
"mutagenicity": {
... | 1 | train | seen | Cc1ccccc1OCC(=O)NCC1CCCO1 | bbbp+plogp+qed |
mumoinstruct:train:51f3021e7e41fa56 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccccc4)S3(=O)=O)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase Q... | <SMILES> CC(=O)NCC1CN(c2ccc(N3Cc4ccccc4C3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccccc4)S3(=O)=O)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -0.45, "target": 0.69, "change": 1.14}, "qed": {"source": 0.71, "target": 0.9, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.5, "target": 0.89, "change": 0.39... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccccc4)S3(=O)=O)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3Cc4ccccc4C3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -0.45,
"target": 0.69,
"change": 1.14
},
"qed": {
"source": 0.71,
"target": 0.9,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.5,
"target": 0.89,
"change": 0.39
},
"mutagenicity": {
... | 1 | train | seen | CC(=O)NCC1CN(c2ccc(N3Cc4ccccc4C3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:8fc443f78bbe9260 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CCN(CCN2CCN(C(=O)c3ccc(F)cc3)CC2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and ... | <SMILES> Cc1ccc(CN2CCC(NC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)C2)c(C)c1 </SMILES> | {"source_smiles": "O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CCN(CCN2CCN(C(=O)c3ccc(F)cc3)CC2)C1", "properties": {"plogp": {"source": 0.27, "target": 1.37, "change": 1.1}, "qed": {"source": 0.49, "target": 0.73, "change": 0.24}, "drd2": {"source": 0.28, "target": 0.03, "change": -0.25}, "bbbp": {"source": 0.69, "target": 0.95, ... | bbbp+plogp+qed | O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CCN(CCN2CCN(C(=O)c3ccc(F)cc3)CC2)C1 | Cc1ccc(CN2CCC(NC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)C2)c(C)c1 | {
"plogp": {
"source": 0.27,
"target": 1.37,
"change": 1.1
},
"qed": {
"source": 0.49,
"target": 0.73,
"change": 0.24
},
"drd2": {
"source": 0.28,
"target": 0.03,
"change": -0.25
},
"bbbp": {
"source": 0.69,
"target": 0.95,
"change": 0.26
},
"mutagenicit... | 5 | train | seen | Cc1ccc(CN2CCC(NC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)C2)c(C)c1 | bbbp+plogp+qed |
mumoinstruct:train:0f332bd7c512f5eb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NC(C)c1ccc(OC2CCN(c3nc(N4CC5CCC(C4)O5)ncc3F)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(c3ncc(C4CC4)cn3)C2)cc1 </SMILES> | {"source_smiles": "CC(=O)NC(C)c1ccc(OC2CCN(c3nc(N4CC5CCC(C4)O5)ncc3F)C2)cc1", "properties": {"plogp": {"source": -1.35, "target": 0.6, "change": 1.95}, "qed": {"source": 0.72, "target": 0.85, "change": 0.13}, "drd2": {"source": 0.03, "target": 0.01, "change": -0.02}, "bbbp": {"source": 0.69, "target": 0.94, "change": 0... | bbbp+plogp+qed | CC(=O)NC(C)c1ccc(OC2CCN(c3nc(N4CC5CCC(C4)O5)ncc3F)C2)cc1 | CC(=O)NC(C)c1ccc(OC2CCN(c3ncc(C4CC4)cn3)C2)cc1 | {
"plogp": {
"source": -1.35,
"target": 0.6,
"change": 1.95
},
"qed": {
"source": 0.72,
"target": 0.85,
"change": 0.13
},
"drd2": {
"source": 0.03,
"target": 0.01,
"change": -0.02
},
"bbbp": {
"source": 0.69,
"target": 0.94,
"change": 0.25
},
"mutagenici... | 5 | train | seen | CC(=O)NC(C)c1ccc(OC2CCN(c3ncc(C4CC4)cn3)C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:0785938372442ea3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OCC1CC[NH+](C2CCOC3(CCOC3)C2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should onl... | <SMILES> c1ccc(OCC2CC[NH+](C3CCOC4(CCOC4)C3)C2)cc1 </SMILES> | {"source_smiles": "OCC1CC[NH+](C2CCOC3(CCOC3)C2)C1", "properties": {"plogp": {"source": -5.56, "target": -3.18, "change": 2.38}, "qed": {"source": 0.67, "target": 0.91, "change": 0.24}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.25, "target": 0.6, "change": 0.35}, "mutagenicity": {"sour... | bbbp+plogp+qed | OCC1CC[NH+](C2CCOC3(CCOC3)C2)C1 | c1ccc(OCC2CC[NH+](C3CCOC4(CCOC4)C3)C2)cc1 | {
"plogp": {
"source": -5.56,
"target": -3.18,
"change": 2.38
},
"qed": {
"source": 0.67,
"target": 0.91,
"change": 0.24
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.25,
"target": 0.6,
"change": 0.35
},
"mutagenicity": {
... | 4 | train | seen | c1ccc(OCC2CC[NH+](C3CCOC4(CCOC4)C3)C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:c9b4330129330dce | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(C(CNC(=O)c2ccc3[nH]nnc3c2)N2CCOCC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> COc1ccc(C(CNC(=O)c2cc(F)cc(F)c2)N2CCOCC2)cc1 </SMILES> | {"source_smiles": "COc1ccc(C(CNC(=O)c2ccc3[nH]nnc3c2)N2CCOCC2)cc1", "properties": {"plogp": {"source": -0.11, "target": 1.02, "change": 1.13}, "qed": {"source": 0.68, "target": 0.84, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.11, "change": 0.11}, "bbbp": {"source": 0.6, "target": 0.92, "change": 0.32}, "mutag... | bbbp+plogp+qed | COc1ccc(C(CNC(=O)c2ccc3[nH]nnc3c2)N2CCOCC2)cc1 | COc1ccc(C(CNC(=O)c2cc(F)cc(F)c2)N2CCOCC2)cc1 | {
"plogp": {
"source": -0.11,
"target": 1.02,
"change": 1.13
},
"qed": {
"source": 0.68,
"target": 0.84,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0.11,
"change": 0.11
},
"bbbp": {
"source": 0.6,
"target": 0.92,
"change": 0.32
},
"mutagenicity":... | 0 | train | seen | COc1ccc(C(CNC(=O)c2cc(F)cc(F)c2)N2CCOCC2)cc1 | bbbp+plogp+qed |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.