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:0553ad9eb0cefc3b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1csc(=O)n1CCC(=O)NCc1ccc(C[NH+]2CC(C)CC(C)C2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> COc1ccc(CNC(=O)CCn2c(C)csc2=O)cc1 </SMILES> | {"source_smiles": "Cc1csc(=O)n1CCC(=O)NCc1ccc(C[NH+]2CC(C)CC(C)C2)cc1", "properties": {"plogp": {"source": -1.38, "target": 1.07, "change": 2.45}, "qed": {"source": 0.74, "target": 0.89, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.27, "target": 0.82, "change": 0.55}, "mu... | bbbp+plogp+qed | Cc1csc(=O)n1CCC(=O)NCc1ccc(C[NH+]2CC(C)CC(C)C2)cc1 | COc1ccc(CNC(=O)CCn2c(C)csc2=O)cc1 | {
"plogp": {
"source": -1.38,
"target": 1.07,
"change": 2.45
},
"qed": {
"source": 0.74,
"target": 0.89,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.27,
"target": 0.82,
"change": 0.55
},
"mutagenicity": {
... | 5 | train | seen | COc1ccc(CNC(=O)CCn2c(C)csc2=O)cc1 | bbbp+plogp+qed |
mumoinstruct:train:5a8fb78e3f86c3af | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCCN(CCO)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> COc1cc2nnc(C(N)=O)c(Nc3cc(C)ccc3F)c2cc1N1CCN(C)CC1 </SMILES> | {"source_smiles": "COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCCN(CCO)CC1", "properties": {"plogp": {"source": -2.91, "target": 0.87, "change": 3.78}, "qed": {"source": 0.48, "target": 0.65, "change": 0.17}, "drd2": {"source": 0.32, "target": 0.06, "change": -0.26}, "bbbp": {"source": 0.47, "target": 0.74, "change": 0.2... | bbbp+plogp+qed | COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCCN(CCO)CC1 | COc1cc2nnc(C(N)=O)c(Nc3cc(C)ccc3F)c2cc1N1CCN(C)CC1 | {
"plogp": {
"source": -2.91,
"target": 0.87,
"change": 3.78
},
"qed": {
"source": 0.48,
"target": 0.65,
"change": 0.17
},
"drd2": {
"source": 0.32,
"target": 0.06,
"change": -0.26
},
"bbbp": {
"source": 0.47,
"target": 0.74,
"change": 0.27
},
"mutagenic... | 2 | train | seen | COc1cc2nnc(C(N)=O)c(Nc3cc(C)ccc3F)c2cc1N1CCN(C)CC1 | bbbp+plogp+qed |
mumoinstruct:train:e5c856c8f48bae5e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=S(=O)(c1ccc(Cl)s1)N1CCCN(S(=O)(=O)c2ccc(Cl)s2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> O=S(=O)(c1ccc(Cl)s1)N1CCN(c2ncccn2)CC1 </SMILES> | {"source_smiles": "O=S(=O)(c1ccc(Cl)s1)N1CCCN(S(=O)(=O)c2ccc(Cl)s2)CC1", "properties": {"plogp": {"source": -2.03, "target": 0.63, "change": 2.66}, "qed": {"source": 0.7, "target": 0.85, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.73, "target": 0.98, "change": 0.25}, "mu... | bbbp+plogp+qed | O=S(=O)(c1ccc(Cl)s1)N1CCCN(S(=O)(=O)c2ccc(Cl)s2)CC1 | O=S(=O)(c1ccc(Cl)s1)N1CCN(c2ncccn2)CC1 | {
"plogp": {
"source": -2.03,
"target": 0.63,
"change": 2.66
},
"qed": {
"source": 0.7,
"target": 0.85,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.73,
"target": 0.98,
"change": 0.25
},
"mutagenicity": {
... | 2 | train | seen | O=S(=O)(c1ccc(Cl)s1)N1CCN(c2ncccn2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:d562061221e49da1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(CNC(=O)c1ccc(=O)n(Cc2ccccc2)n1)[NH+](C)C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> CC(C)CNC(=O)c1ccc(=O)n(Cc2ccccc2)n1 </SMILES> | {"source_smiles": "CC(CNC(=O)c1ccc(=O)n(Cc2ccccc2)n1)[NH+](C)C", "properties": {"plogp": {"source": -2.13, "target": 1.03, "change": 3.16}, "qed": {"source": 0.76, "target": 0.91, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.29, "target": 0.93, "change": 0.64}, "mutagenic... | bbbp+plogp+qed | CC(CNC(=O)c1ccc(=O)n(Cc2ccccc2)n1)[NH+](C)C | CC(C)CNC(=O)c1ccc(=O)n(Cc2ccccc2)n1 | {
"plogp": {
"source": -2.13,
"target": 1.03,
"change": 3.16
},
"qed": {
"source": 0.76,
"target": 0.91,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.29,
"target": 0.93,
"change": 0.64
},
"mutagenicity": {
... | 4 | train | seen | CC(C)CNC(=O)c1ccc(=O)n(Cc2ccccc2)n1 | bbbp+plogp+qed |
mumoinstruct:train:63d487e8bcb7b417 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(N2CCCC(NC(=O)N(C)CC3CC[NH+](C)C3)C2=O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> Cc1ccc(N2CCCC(NC(=O)N(C)CC(C)C)C2=O)cc1 </SMILES> | {"source_smiles": "Cc1ccc(N2CCCC(NC(=O)N(C)CC3CC[NH+](C)C3)C2=O)cc1", "properties": {"plogp": {"source": -2.43, "target": 0.84, "change": 3.27}, "qed": {"source": 0.83, "target": 0.93, "change": 0.1}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.62, "target": 0.99, "change": 0.37}, "mutag... | bbbp+plogp+qed | Cc1ccc(N2CCCC(NC(=O)N(C)CC3CC[NH+](C)C3)C2=O)cc1 | Cc1ccc(N2CCCC(NC(=O)N(C)CC(C)C)C2=O)cc1 | {
"plogp": {
"source": -2.43,
"target": 0.84,
"change": 3.27
},
"qed": {
"source": 0.83,
"target": 0.93,
"change": 0.1
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.62,
"target": 0.99,
"change": 0.37
},
"mutagenicity": {
... | 2 | train | seen | Cc1ccc(N2CCCC(NC(=O)N(C)CC(C)C)C2=O)cc1 | bbbp+plogp+qed |
mumoinstruct:train:04d2f22e4d0c87d1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N=C(N)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> O=C(Oc1cccc2[nH]c3c(c12)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5)c1ccccc1 </SMILES> | {"source_smiles": "N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -29.18, "target": -18.28, "change": 10.9}, "qed": {"source": 0.16, "target": 0.26, "change": 0.1}, "drd2": {"source": 0.03, "target": 0.52, "change": 0.49}, "bbbp": {"source... | bbbp+plogp+qed | N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | O=C(Oc1cccc2[nH]c3c(c12)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5)c1ccccc1 | {
"plogp": {
"source": -29.18,
"target": -18.28,
"change": 10.9
},
"qed": {
"source": 0.16,
"target": 0.26,
"change": 0.1
},
"drd2": {
"source": 0.03,
"target": 0.52,
"change": 0.49
},
"bbbp": {
"source": 0.3,
"target": 0.77,
"change": 0.47
},
"mutagenic... | 5 | train | seen | O=C(Oc1cccc2[nH]c3c(c12)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5)c1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:4e66a86e359e91a0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+](CC)c1ccc(C2C(C#N)=C(N)Oc3n[nH]c(-c4ccc(OC)cc4)c32)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> COc1ccc(-c2[nH]nc3c2C(c2ccc(F)cc2F)C(C#N)=C(N)O3)cc1 </SMILES> | {"source_smiles": "CC[NH+](CC)c1ccc(C2C(C#N)=C(N)Oc3n[nH]c(-c4ccc(OC)cc4)c32)cc1", "properties": {"plogp": {"source": -0.54, "target": 1.03, "change": 1.57}, "qed": {"source": 0.57, "target": 0.72, "change": 0.15}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.15, "target": 0.46, "change... | bbbp+plogp+qed | CC[NH+](CC)c1ccc(C2C(C#N)=C(N)Oc3n[nH]c(-c4ccc(OC)cc4)c32)cc1 | COc1ccc(-c2[nH]nc3c2C(c2ccc(F)cc2F)C(C#N)=C(N)O3)cc1 | {
"plogp": {
"source": -0.54,
"target": 1.03,
"change": 1.57
},
"qed": {
"source": 0.57,
"target": 0.72,
"change": 0.15
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.15,
"target": 0.46,
"change": 0.31
},
"mutagenicity"... | 1 | train | seen | COc1ccc(-c2[nH]nc3c2C(c2ccc(F)cc2F)C(C#N)=C(N)O3)cc1 | bbbp+plogp+qed |
mumoinstruct:train:658f91379038de7e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=S1(=O)N=C(NCCNC2=NS(=O)(=O)c3ccccc32)c2ccccc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> O=S1(=O)N=C(NCC2(c3ccccc3)CC2)c2ccccc21 </SMILES> | {"source_smiles": "O=S1(=O)N=C(NCCNC2=NS(=O)(=O)c3ccccc32)c2ccccc21", "properties": {"plogp": {"source": -0.78, "target": 0.89, "change": 1.67}, "qed": {"source": 0.74, "target": 0.95, "change": 0.21}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.49, "target": 0.94, "change": 0.45}, "m... | bbbp+plogp+qed | O=S1(=O)N=C(NCCNC2=NS(=O)(=O)c3ccccc32)c2ccccc21 | O=S1(=O)N=C(NCC2(c3ccccc3)CC2)c2ccccc21 | {
"plogp": {
"source": -0.78,
"target": 0.89,
"change": 1.67
},
"qed": {
"source": 0.74,
"target": 0.95,
"change": 0.21
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.49,
"target": 0.94,
"change": 0.45
},
"mutagenicity... | 1 | train | seen | O=S1(=O)N=C(NCC2(c3ccccc3)CC2)c2ccccc21 | bbbp+plogp+qed |
mumoinstruct:train:0682f3b246c69d60 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC1CCN(c2ncc(F)c(N3CCC(Oc4ccc(C(C)NC(C)=O)cc4)C3)n2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> CC(=O)NC(C)c1ccc(OC2CCN(c3nc(C)ccc3F)C2)cc1 </SMILES> | {"source_smiles": "COC1CCN(c2ncc(F)c(N3CCC(Oc4ccc(C(C)NC(C)=O)cc4)C3)n2)C1", "properties": {"plogp": {"source": -0.27, "target": 0.87, "change": 1.14}, "qed": {"source": 0.7, "target": 0.89, "change": 0.19}, "drd2": {"source": 0.02, "target": 0.0, "change": -0.02}, "bbbp": {"source": 0.69, "target": 0.91, "change": 0.2... | bbbp+plogp+qed | COC1CCN(c2ncc(F)c(N3CCC(Oc4ccc(C(C)NC(C)=O)cc4)C3)n2)C1 | CC(=O)NC(C)c1ccc(OC2CCN(c3nc(C)ccc3F)C2)cc1 | {
"plogp": {
"source": -0.27,
"target": 0.87,
"change": 1.14
},
"qed": {
"source": 0.7,
"target": 0.89,
"change": 0.19
},
"drd2": {
"source": 0.02,
"target": 0,
"change": -0.02
},
"bbbp": {
"source": 0.69,
"target": 0.91,
"change": 0.22
},
"mutagenicity"... | 4 | train | seen | CC(=O)NC(C)c1ccc(OC2CCN(c3nc(C)ccc3F)C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:11ba2ded184ccacf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1cc(N2CCC(NC(=O)c3ccccc3Cn3cncn3)C2=O)cn1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> Cn1cc(N2CCC(NC(=O)c3ccccc3Cl)C2=O)cn1 </SMILES> | {"source_smiles": "Cn1cc(N2CCC(NC(=O)c3ccccc3Cn3cncn3)C2=O)cn1", "properties": {"plogp": {"source": -1.13, "target": -0.03, "change": 1.1}, "qed": {"source": 0.71, "target": 0.93, "change": 0.22}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.74, "target": 0.96, "change": 0.22}, "mutagenic... | bbbp+plogp+qed | Cn1cc(N2CCC(NC(=O)c3ccccc3Cn3cncn3)C2=O)cn1 | Cn1cc(N2CCC(NC(=O)c3ccccc3Cl)C2=O)cn1 | {
"plogp": {
"source": -1.13,
"target": -0.03,
"change": 1.1
},
"qed": {
"source": 0.71,
"target": 0.93,
"change": 0.22
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.74,
"target": 0.96,
"change": 0.22
},
"mutagenicity": {
... | 2 | train | seen | Cn1cc(N2CCC(NC(=O)c3ccccc3Cl)C2=O)cn1 | bbbp+plogp+qed |
mumoinstruct:train:5de57eb3e8e298bd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCc1ccccc1)c1ccc(O)c(O)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only ... | <SMILES> O=C(NCc1ccccc1)c1ccc(Br)cc1 </SMILES> | {"source_smiles": "O=C(NCc1ccccc1)c1ccc(O)c(O)c1", "properties": {"plogp": {"source": 1.67, "target": 2.9, "change": 1.23}, "qed": {"source": 0.72, "target": 0.92, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.38, "target": 0.96, "change": 0.58}, "mutagenicity": {"source": ... | bbbp+plogp+qed | O=C(NCc1ccccc1)c1ccc(O)c(O)c1 | O=C(NCc1ccccc1)c1ccc(Br)cc1 | {
"plogp": {
"source": 1.67,
"target": 2.9,
"change": 1.23
},
"qed": {
"source": 0.72,
"target": 0.92,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.38,
"target": 0.96,
"change": 0.58
},
"mutagenicity": {
"... | 5 | train | seen | O=C(NCc1ccccc1)c1ccc(Br)cc1 | bbbp+plogp+qed |
mumoinstruct:train:d77448cf3cdef5f0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCC1COc2ccccc2O1)c1cccc(S(=O)(=O)N2CCOCC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> O=C(NCC1COc2ccccc2O1)c1ccccc1 </SMILES> | {"source_smiles": "O=C(NCC1COc2ccccc2O1)c1cccc(S(=O)(=O)N2CCOCC2)c1", "properties": {"plogp": {"source": -0.16, "target": 1.04, "change": 1.2}, "qed": {"source": 0.79, "target": 0.93, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.68, "target": 0.97, "change": 0.29}, "mu... | bbbp+plogp+qed | O=C(NCC1COc2ccccc2O1)c1cccc(S(=O)(=O)N2CCOCC2)c1 | O=C(NCC1COc2ccccc2O1)c1ccccc1 | {
"plogp": {
"source": -0.16,
"target": 1.04,
"change": 1.2
},
"qed": {
"source": 0.79,
"target": 0.93,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.68,
"target": 0.97,
"change": 0.29
},
"mutagenicity"... | 1 | train | seen | O=C(NCC1COc2ccccc2O1)c1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:74f2c38d7ac75ad5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+]1CCC(NC(=O)C[NH+]2CCCC(c3nnc4n3CCCCC4)C2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CC1CC(C)CN(C(=O)C[NH+]2CCCC(c3nnc4n3CCCCC4)C2)C1 </SMILES> | {"source_smiles": "CC[NH+]1CCC(NC(=O)C[NH+]2CCCC(c3nnc4n3CCCCC4)C2)CC1", "properties": {"plogp": {"source": -8.32, "target": -6.07, "change": 2.25}, "qed": {"source": 0.6, "target": 0.87, "change": 0.27}, "drd2": {"source": 0.02, "target": 0.01, "change": -0.01}, "bbbp": {"source": 0.18, "target": 0.63, "change": 0.45}... | bbbp+plogp+qed | CC[NH+]1CCC(NC(=O)C[NH+]2CCCC(c3nnc4n3CCCCC4)C2)CC1 | CC1CC(C)CN(C(=O)C[NH+]2CCCC(c3nnc4n3CCCCC4)C2)C1 | {
"plogp": {
"source": -8.32,
"target": -6.07,
"change": 2.25
},
"qed": {
"source": 0.6,
"target": 0.87,
"change": 0.27
},
"drd2": {
"source": 0.02,
"target": 0.01,
"change": -0.01
},
"bbbp": {
"source": 0.18,
"target": 0.63,
"change": 0.45
},
"mutagenic... | 5 | train | seen | CC1CC(C)CN(C(=O)C[NH+]2CCCC(c3nnc4n3CCCCC4)C2)C1 | bbbp+plogp+qed |
mumoinstruct:train:d5df8a18252e7a8c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(CO)NC1=NS(=O)(=O)c2cc(F)ccc2N1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should o... | <SMILES> CC(C)C(C)NC1=NS(=O)(=O)c2cc(F)ccc2N1 </SMILES> | {"source_smiles": "CC(CO)NC1=NS(=O)(=O)c2cc(F)ccc2N1", "properties": {"plogp": {"source": -1.65, "target": -0.45, "change": 1.2}, "qed": {"source": 0.72, "target": 0.87, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.16, "target": 0.46, "change": 0.3}, "mutagenicity": {"sou... | bbbp+plogp+qed | CC(CO)NC1=NS(=O)(=O)c2cc(F)ccc2N1 | CC(C)C(C)NC1=NS(=O)(=O)c2cc(F)ccc2N1 | {
"plogp": {
"source": -1.65,
"target": -0.45,
"change": 1.2
},
"qed": {
"source": 0.72,
"target": 0.87,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.16,
"target": 0.46,
"change": 0.3
},
"mutagenicity": {
... | 2 | train | seen | CC(C)C(C)NC1=NS(=O)(=O)c2cc(F)ccc2N1 | bbbp+plogp+qed |
mumoinstruct:train:ccb1b523a994ea67 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)CCN(Cc1cccnc1)C(=O)NC1CCC([NH+](C)C)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> C[NH+](C)CCN(Cc1cccnc1)C(=O)NC1CC2CC1C1CCCC21 </SMILES> | {"source_smiles": "C[NH+](C)CCN(Cc1cccnc1)C(=O)NC1CCC([NH+](C)C)C1", "properties": {"plogp": {"source": -4.46, "target": -3.08, "change": 1.38}, "qed": {"source": 0.59, "target": 0.81, "change": 0.22}, "drd2": {"source": 0.02, "target": 0.02, "change": 0.0}, "bbbp": {"source": 0.37, "target": 0.79, "change": 0.42}, "mu... | bbbp+plogp+qed | C[NH+](C)CCN(Cc1cccnc1)C(=O)NC1CCC([NH+](C)C)C1 | C[NH+](C)CCN(Cc1cccnc1)C(=O)NC1CC2CC1C1CCCC21 | {
"plogp": {
"source": -4.46,
"target": -3.08,
"change": 1.38
},
"qed": {
"source": 0.59,
"target": 0.81,
"change": 0.22
},
"drd2": {
"source": 0.02,
"target": 0.02,
"change": 0
},
"bbbp": {
"source": 0.37,
"target": 0.79,
"change": 0.42
},
"mutagenicity... | 0 | train | seen | C[NH+](C)CCN(Cc1cccnc1)C(=O)NC1CC2CC1C1CCCC21 | bbbp+plogp+qed |
mumoinstruct:train:14bf7ec9eb0f5ac7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(N(CC(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)S(C)(=O)=O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> Cc1cccc(N(CC(=O)Nc2cccc(Br)c2)S(C)(=O)=O)c1 </SMILES> | {"source_smiles": "Cc1ccc(N(CC(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)S(C)(=O)=O)cc1", "properties": {"plogp": {"source": 0.7, "target": 1.97, "change": 1.27}, "qed": {"source": 0.73, "target": 0.84, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.72, "target": 0.94, "change": 0.22}, ... | bbbp+plogp+qed | Cc1ccc(N(CC(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)S(C)(=O)=O)cc1 | Cc1cccc(N(CC(=O)Nc2cccc(Br)c2)S(C)(=O)=O)c1 | {
"plogp": {
"source": 0.7,
"target": 1.97,
"change": 1.27
},
"qed": {
"source": 0.73,
"target": 0.84,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.72,
"target": 0.94,
"change": 0.22
},
"mutagenicity": {
... | 0 | train | seen | Cc1cccc(N(CC(=O)Nc2cccc(Br)c2)S(C)(=O)=O)c1 | bbbp+plogp+qed |
mumoinstruct:train:fa6dc4047a33b96a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCNS3(=O)=O)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CC(=O)NCC1CN(c2ccc(N3C=CC(=O)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCNS3(=O)=O)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -2.04, "target": -0.7, "change": 1.34}, "qed": {"source": 0.77, "target": 0.89, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.53, "target": 0.9, "change": 0.37}, "mutage... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCNS3(=O)=O)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3C=CC(=O)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -2.04,
"target": -0.7,
"change": 1.34
},
"qed": {
"source": 0.77,
"target": 0.89,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.53,
"target": 0.9,
"change": 0.37
},
"mutagenicity": {
... | 1 | train | seen | CC(=O)NCC1CN(c2ccc(N3C=CC(=O)CC3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:1313664eb3ed9db9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc(NC(=O)N2CCN(c3ncccc3C(F)(F)F)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> O=C(Nc1ccccc1)N1CCN(c2ncccc2C(F)(F)F)CC1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc(NC(=O)N2CCN(c3ncccc3C(F)(F)F)CC2)cc1", "properties": {"plogp": {"source": 0.91, "target": 2.13, "change": 1.22}, "qed": {"source": 0.78, "target": 0.9, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.65, "target": 0.98, "change": 0.33}, "mu... | bbbp+plogp+qed | NS(=O)(=O)c1ccc(NC(=O)N2CCN(c3ncccc3C(F)(F)F)CC2)cc1 | O=C(Nc1ccccc1)N1CCN(c2ncccc2C(F)(F)F)CC1 | {
"plogp": {
"source": 0.91,
"target": 2.13,
"change": 1.22
},
"qed": {
"source": 0.78,
"target": 0.9,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.65,
"target": 0.98,
"change": 0.33
},
"mutagenicity": {
... | 4 | train | seen | O=C(Nc1ccccc1)N1CCN(c2ncccc2C(F)(F)F)CC1 | bbbp+plogp+qed |
mumoinstruct:train:ef19f662d3534275 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CC(c2ccc(N3CC(CNC(C)=O)OC3=O)cc2F)=NO1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> CC(=O)NCC1CN(c2ccc(-c3nc(C)no3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CC(c2ccc(N3CC(CNC(C)=O)OC3=O)cc2F)=NO1", "properties": {"plogp": {"source": -1.36, "target": -0.27, "change": 1.09}, "qed": {"source": 0.75, "target": 0.91, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.55, "target": 0.92, "change": 0.37}, "mut... | bbbp+plogp+qed | CC(=O)NCC1CC(c2ccc(N3CC(CNC(C)=O)OC3=O)cc2F)=NO1 | CC(=O)NCC1CN(c2ccc(-c3nc(C)no3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.36,
"target": -0.27,
"change": 1.09
},
"qed": {
"source": 0.75,
"target": 0.91,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.55,
"target": 0.92,
"change": 0.37
},
"mutagenicity": {
... | 0 | train | seen | CC(=O)NCC1CN(c2ccc(-c3nc(C)no3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:1185c75c463f84ec | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)[NH+]1CCCC1CC(=O)[O-] </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only con... | <SMILES> CC(C)NC(=O)CC1CCC[NH+]1C(C)C </SMILES> | {"source_smiles": "CC(C)[NH+]1CCCC1CC(=O)[O-]", "properties": {"plogp": {"source": -5.84, "target": -3.27, "change": 2.57}, "qed": {"source": 0.57, "target": 0.69, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.2, "target": 0.52, "change": 0.32}, "mutagenicity": {"source": ... | bbbp+plogp+qed | CC(C)[NH+]1CCCC1CC(=O)[O-] | CC(C)NC(=O)CC1CCC[NH+]1C(C)C | {
"plogp": {
"source": -5.84,
"target": -3.27,
"change": 2.57
},
"qed": {
"source": 0.57,
"target": 0.69,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.2,
"target": 0.52,
"change": 0.32
},
"mutagenicity": {
... | 5 | train | seen | CC(C)NC(=O)CC1CCC[NH+]1C(C)C | bbbp+plogp+qed |
mumoinstruct:train:5d5bc43b37ce7a45 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(C[NH+](Cc1ccc(O)cc1O)CC1CCCO1)N1CCCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> CCc1ccc(C[NH+](CC(=O)N2CCCC2)CC2CCCO2)cc1 </SMILES> | {"source_smiles": "O=C(C[NH+](Cc1ccc(O)cc1O)CC1CCCO1)N1CCCC1", "properties": {"plogp": {"source": -2.54, "target": -1.47, "change": 1.07}, "qed": {"source": 0.7, "target": 0.82, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.37, "target": 0.78, "change": 0.41}, "mutageni... | bbbp+plogp+qed | O=C(C[NH+](Cc1ccc(O)cc1O)CC1CCCO1)N1CCCC1 | CCc1ccc(C[NH+](CC(=O)N2CCCC2)CC2CCCO2)cc1 | {
"plogp": {
"source": -2.54,
"target": -1.47,
"change": 1.07
},
"qed": {
"source": 0.7,
"target": 0.82,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.37,
"target": 0.78,
"change": 0.41
},
"mutagenicity... | 5 | train | seen | CCc1ccc(C[NH+](CC(=O)N2CCCC2)CC2CCCO2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:51b967aadca52228 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (pen... | <SMILES> CCC(=O)NCCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -28.47, "target": -19.12, "change": 9.35}, "qed": {"source": 0.3, "target": 0.4, "change": 0.1}, "drd2": {"source": 0.04, "target": 0.36, "change": 0.32}, "bbbp": {"source": 0.64... | bbbp+plogp+qed | CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | CCC(=O)NCCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -28.47,
"target": -19.12,
"change": 9.35
},
"qed": {
"source": 0.3,
"target": 0.4,
"change": 0.1
},
"drd2": {
"source": 0.04,
"target": 0.36,
"change": 0.32
},
"bbbp": {
"source": 0.64,
"target": 0.86,
"change": 0.22
},
"mutagenici... | 1 | train | seen | CCC(=O)NCCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | bbbp+plogp+qed |
mumoinstruct:train:4d8fdae131459e44 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cccc(NC(=O)Nc2ccc3c(c2)S(=O)(=O)NC3=O)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> COc1ccc(NC(=O)Nc2cccc(OC)c2)cc1 </SMILES> | {"source_smiles": "COc1cccc(NC(=O)Nc2ccc3c(c2)S(=O)(=O)NC3=O)c1", "properties": {"plogp": {"source": 0.58, "target": 2.72, "change": 2.14}, "qed": {"source": 0.78, "target": 0.9, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.64, "target": 0.86, "change": 0.22}, "mutagenici... | bbbp+plogp+qed | COc1cccc(NC(=O)Nc2ccc3c(c2)S(=O)(=O)NC3=O)c1 | COc1ccc(NC(=O)Nc2cccc(OC)c2)cc1 | {
"plogp": {
"source": 0.58,
"target": 2.72,
"change": 2.14
},
"qed": {
"source": 0.78,
"target": 0.9,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.64,
"target": 0.86,
"change": 0.22
},
"mutagenicity": {
... | 0 | train | seen | COc1ccc(NC(=O)Nc2cccc(OC)c2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:3bc3ccf55921d784 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OCCNC1=NCCN1OCc1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain... | <SMILES> c1ccc(CNC2=NCCN2OCc2ccccc2)cc1 </SMILES> | {"source_smiles": "OCCNC1=NCCN1OCc1ccccc1", "properties": {"plogp": {"source": -0.77, "target": 1.18, "change": 1.95}, "qed": {"source": 0.77, "target": 0.91, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.54, "target": 0.8, "change": 0.26}, "mutagenicity": {"source": 0.62,... | bbbp+plogp+qed | OCCNC1=NCCN1OCc1ccccc1 | c1ccc(CNC2=NCCN2OCc2ccccc2)cc1 | {
"plogp": {
"source": -0.77,
"target": 1.18,
"change": 1.95
},
"qed": {
"source": 0.77,
"target": 0.91,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.54,
"target": 0.8,
"change": 0.26
},
"mutagenicity": {
... | 1 | train | seen | c1ccc(CNC2=NCCN2OCc2ccccc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:a004052675a0bcb3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C(=O)NCCn1ncc(-c2cnccn2)c1-c1cccs1)[NH+]1CCCCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> CCC(=O)NCCn1ncc(-c2cnccn2)c1-c1cccs1 </SMILES> | {"source_smiles": "CC(C(=O)NCCn1ncc(-c2cnccn2)c1-c1cccs1)[NH+]1CCCCC1", "properties": {"plogp": {"source": -1.67, "target": 0.75, "change": 2.42}, "qed": {"source": 0.62, "target": 0.76, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.5, "target": 0.84, "change": 0.34}, "m... | bbbp+plogp+qed | CC(C(=O)NCCn1ncc(-c2cnccn2)c1-c1cccs1)[NH+]1CCCCC1 | CCC(=O)NCCn1ncc(-c2cnccn2)c1-c1cccs1 | {
"plogp": {
"source": -1.67,
"target": 0.75,
"change": 2.42
},
"qed": {
"source": 0.62,
"target": 0.76,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.5,
"target": 0.84,
"change": 0.34
},
"mutagenicity":... | 1 | train | seen | CCC(=O)NCCn1ncc(-c2cnccn2)c1-c1cccs1 | bbbp+plogp+qed |
mumoinstruct:train:5d7fff432bc4b937 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NC1CCCN(C(=O)NC(CC(C)C)C[NH+](C)C)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> CCC(CC(C)C)NC(=O)N1CCCC(NC(C)=O)C1 </SMILES> | {"source_smiles": "CC(=O)NC1CCCN(C(=O)NC(CC(C)C)C[NH+](C)C)C1", "properties": {"plogp": {"source": -2.72, "target": -0.05, "change": 2.67}, "qed": {"source": 0.64, "target": 0.81, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.6, "target": 0.99, "change": 0.39}, "mutagenici... | bbbp+plogp+qed | CC(=O)NC1CCCN(C(=O)NC(CC(C)C)C[NH+](C)C)C1 | CCC(CC(C)C)NC(=O)N1CCCC(NC(C)=O)C1 | {
"plogp": {
"source": -2.72,
"target": -0.05,
"change": 2.67
},
"qed": {
"source": 0.64,
"target": 0.81,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.6,
"target": 0.99,
"change": 0.39
},
"mutagenicity": {
... | 0 | train | seen | CCC(CC(C)C)NC(=O)N1CCCC(NC(C)=O)C1 | bbbp+plogp+qed |
mumoinstruct:train:7be4d804bb4a9d05 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc(NC(=O)CN2CCN(c3ccc(F)cc3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> O=C(CN1CCN(c2ccc(F)cc2)CC1)Nc1ccccc1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc(NC(=O)CN2CCN(c3ccc(F)cc3)CC2)cc1", "properties": {"plogp": {"source": 0.76, "target": 2.02, "change": 1.26}, "qed": {"source": 0.8, "target": 0.94, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.71, "target": 0.99, "change": 0.28}, "mutage... | bbbp+plogp+qed | NS(=O)(=O)c1ccc(NC(=O)CN2CCN(c3ccc(F)cc3)CC2)cc1 | O=C(CN1CCN(c2ccc(F)cc2)CC1)Nc1ccccc1 | {
"plogp": {
"source": 0.76,
"target": 2.02,
"change": 1.26
},
"qed": {
"source": 0.8,
"target": 0.94,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.71,
"target": 0.99,
"change": 0.28
},
"mutagenicity": {
... | 1 | train | seen | O=C(CN1CCN(c2ccc(F)cc2)CC1)Nc1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:6f955dece9439e09 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(Nc1nccc(N2C(=O)OCC2C(C)C)n1)c1ccc(NS(C)(=O)=O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> CC(Nc1nccc(N2C(=O)OCC2C(C)C)n1)c1ccc(Cl)cc1 </SMILES> | {"source_smiles": "CC(Nc1nccc(N2C(=O)OCC2C(C)C)n1)c1ccc(NS(C)(=O)=O)cc1", "properties": {"plogp": {"source": 0.13, "target": 1.18, "change": 1.05}, "qed": {"source": 0.71, "target": 0.86, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.42, "target": 0.74, "change": 0.32}, "m... | bbbp+plogp+qed | CC(Nc1nccc(N2C(=O)OCC2C(C)C)n1)c1ccc(NS(C)(=O)=O)cc1 | CC(Nc1nccc(N2C(=O)OCC2C(C)C)n1)c1ccc(Cl)cc1 | {
"plogp": {
"source": 0.13,
"target": 1.18,
"change": 1.05
},
"qed": {
"source": 0.71,
"target": 0.86,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.42,
"target": 0.74,
"change": 0.32
},
"mutagenicity": {
... | 1 | train | seen | CC(Nc1nccc(N2C(=O)OCC2C(C)C)n1)c1ccc(Cl)cc1 | bbbp+plogp+qed |
mumoinstruct:train:7ff2422d24e9af94 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C(=O)N1CCn2nc(C(=O)NCc3ccccn3)cc2C1)[NH+](C)C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> CCC(=O)N1CCn2nc(C(=O)NCc3ccccn3)cc2C1 </SMILES> | {"source_smiles": "CC(C(=O)N1CCn2nc(C(=O)NCc3ccccn3)cc2C1)[NH+](C)C", "properties": {"plogp": {"source": -2.93, "target": -0.16, "change": 2.77}, "qed": {"source": 0.73, "target": 0.91, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.2, "target": 0.89, "change": 0.69}, "muta... | bbbp+plogp+qed | CC(C(=O)N1CCn2nc(C(=O)NCc3ccccn3)cc2C1)[NH+](C)C | CCC(=O)N1CCn2nc(C(=O)NCc3ccccn3)cc2C1 | {
"plogp": {
"source": -2.93,
"target": -0.16,
"change": 2.77
},
"qed": {
"source": 0.73,
"target": 0.91,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.2,
"target": 0.89,
"change": 0.69
},
"mutagenicity": {
... | 5 | train | seen | CCC(=O)N1CCn2nc(C(=O)NCc3ccccn3)cc2C1 | bbbp+plogp+qed |
mumoinstruct:train:aba0dc725a3db2db | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)CC(=O)Nc1cccc(NC(=O)CCc2ccccc2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> CNC(=O)c1cccc(NC(=O)CCc2ccccc2)c1 </SMILES> | {"source_smiles": "C[NH+](C)CC(=O)Nc1cccc(NC(=O)CCc2ccccc2)c1", "properties": {"plogp": {"source": 0.07, "target": 2.11, "change": 2.04}, "qed": {"source": 0.72, "target": 0.89, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.65, "target": 0.95, "change": 0.3}, "mutagenicity... | bbbp+plogp+qed | C[NH+](C)CC(=O)Nc1cccc(NC(=O)CCc2ccccc2)c1 | CNC(=O)c1cccc(NC(=O)CCc2ccccc2)c1 | {
"plogp": {
"source": 0.07,
"target": 2.11,
"change": 2.04
},
"qed": {
"source": 0.72,
"target": 0.89,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.65,
"target": 0.95,
"change": 0.3
},
"mutagenicity": {
... | 1 | train | seen | CNC(=O)c1cccc(NC(=O)CCc2ccccc2)c1 | bbbp+plogp+qed |
mumoinstruct:train:49e7db130b72e339 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCc1ccccc1)C(=O)NCC(c1ccco1)N1CCOCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> O=C(NCC(c1ccco1)N1CCOCC1)c1ccc(Cl)cc1 </SMILES> | {"source_smiles": "O=C(NCc1ccccc1)C(=O)NCC(c1ccco1)N1CCOCC1", "properties": {"plogp": {"source": -0.26, "target": 1.05, "change": 1.31}, "qed": {"source": 0.76, "target": 0.91, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.72, "target": 0.94, "change": 0.22}, "mutagenicity... | bbbp+plogp+qed | O=C(NCc1ccccc1)C(=O)NCC(c1ccco1)N1CCOCC1 | O=C(NCC(c1ccco1)N1CCOCC1)c1ccc(Cl)cc1 | {
"plogp": {
"source": -0.26,
"target": 1.05,
"change": 1.31
},
"qed": {
"source": 0.76,
"target": 0.91,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.72,
"target": 0.94,
"change": 0.22
},
"mutagenicity": {
... | 2 | train | seen | O=C(NCC(c1ccco1)N1CCOCC1)c1ccc(Cl)cc1 | bbbp+plogp+qed |
mumoinstruct:train:43f7bb7201085b8a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1Cc2ccc(NS(=O)(=O)c3ccc4c(c3)NC(=O)CO4)cc2N1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> Cc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc1 </SMILES> | {"source_smiles": "O=C1Cc2ccc(NS(=O)(=O)c3ccc4c(c3)NC(=O)CO4)cc2N1", "properties": {"plogp": {"source": 0.06, "target": 1.16, "change": 1.1}, "qed": {"source": 0.76, "target": 0.91, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.47, "target": 0.74, "change": 0.27}, "mutagen... | bbbp+plogp+qed | O=C1Cc2ccc(NS(=O)(=O)c3ccc4c(c3)NC(=O)CO4)cc2N1 | Cc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc1 | {
"plogp": {
"source": 0.06,
"target": 1.16,
"change": 1.1
},
"qed": {
"source": 0.76,
"target": 0.91,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.47,
"target": 0.74,
"change": 0.27
},
"mutagenicity": {
... | 5 | train | seen | Cc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc1 | bbbp+plogp+qed |
mumoinstruct:train:01cfb0e80b726a1b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(S(=O)(=O)NCCNS(=O)(=O)c2ccc(C)cc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> Cc1ccc(S(=O)(=O)NCCc2ccccc2)cc1 </SMILES> | {"source_smiles": "Cc1ccc(S(=O)(=O)NCCNS(=O)(=O)c2ccc(C)cc2)cc1", "properties": {"plogp": {"source": 1.07, "target": 2.08, "change": 1.01}, "qed": {"source": 0.73, "target": 0.91, "change": 0.18}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.45, "target": 0.82, "change": 0.37}, "mutage... | bbbp+plogp+qed | Cc1ccc(S(=O)(=O)NCCNS(=O)(=O)c2ccc(C)cc2)cc1 | Cc1ccc(S(=O)(=O)NCCc2ccccc2)cc1 | {
"plogp": {
"source": 1.07,
"target": 2.08,
"change": 1.01
},
"qed": {
"source": 0.73,
"target": 0.91,
"change": 0.18
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.45,
"target": 0.82,
"change": 0.37
},
"mutagenicity"... | 1 | train | seen | Cc1ccc(S(=O)(=O)NCCc2ccccc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:53c976b1cf73ec08 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OCCNC1=NCCN1OCc1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain... | <SMILES> c1ccc(CCNC2=NCCN2OCc2ccccc2)cc1 </SMILES> | {"source_smiles": "OCCNC1=NCCN1OCc1ccccc1", "properties": {"plogp": {"source": -0.77, "target": 1.18, "change": 1.95}, "qed": {"source": 0.77, "target": 0.89, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.54, "target": 0.83, "change": 0.29}, "mutagenicity": {"source": 0.62... | bbbp+plogp+qed | OCCNC1=NCCN1OCc1ccccc1 | c1ccc(CCNC2=NCCN2OCc2ccccc2)cc1 | {
"plogp": {
"source": -0.77,
"target": 1.18,
"change": 1.95
},
"qed": {
"source": 0.77,
"target": 0.89,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.54,
"target": 0.83,
"change": 0.29
},
"mutagenicity": {
... | 4 | train | seen | c1ccc(CCNC2=NCCN2OCc2ccccc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:1079a16fedfce693 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c(c1)OC(C1=NCCN1)CO2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only co... | <SMILES> c1ccc2cc3c(cc2c1)OCC(C1=NCCN1)O3 </SMILES> | {"source_smiles": "Oc1ccc2c(c1)OC(C1=NCCN1)CO2", "properties": {"plogp": {"source": -1.47, "target": -0.2, "change": 1.27}, "qed": {"source": 0.72, "target": 0.85, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.72, "target": 0.96, "change": 0.24}, "mutagenicity": {"source":... | bbbp+plogp+qed | Oc1ccc2c(c1)OC(C1=NCCN1)CO2 | c1ccc2cc3c(cc2c1)OCC(C1=NCCN1)O3 | {
"plogp": {
"source": -1.47,
"target": -0.2,
"change": 1.27
},
"qed": {
"source": 0.72,
"target": 0.85,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.72,
"target": 0.96,
"change": 0.24
},
"mutagenicity": {
... | 1 | train | seen | c1ccc2cc3c(cc2c1)OCC(C1=NCCN1)O3 | bbbp+plogp+qed |
mumoinstruct:train:05e276c2331edd53 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1C(=O)COc2ccc(NC(=O)C(=O)NCCC[NH+](C)C)cc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CN1C(=O)COc2ccc(NC(=O)C(=O)NCCc3ccccc3)cc21 </SMILES> | {"source_smiles": "CN1C(=O)COc2ccc(NC(=O)C(=O)NCCC[NH+](C)C)cc21", "properties": {"plogp": {"source": -2.64, "target": 0.52, "change": 3.16}, "qed": {"source": 0.46, "target": 0.81, "change": 0.35}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.53, "target": 0.9, "change": 0.37}, "mutageni... | bbbp+plogp+qed | CN1C(=O)COc2ccc(NC(=O)C(=O)NCCC[NH+](C)C)cc21 | CN1C(=O)COc2ccc(NC(=O)C(=O)NCCc3ccccc3)cc21 | {
"plogp": {
"source": -2.64,
"target": 0.52,
"change": 3.16
},
"qed": {
"source": 0.46,
"target": 0.81,
"change": 0.35
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.53,
"target": 0.9,
"change": 0.37
},
"mutagenicity": {
... | 0 | train | seen | CN1C(=O)COc2ccc(NC(=O)C(=O)NCCc3ccccc3)cc21 | bbbp+plogp+qed |
mumoinstruct:train:f81f7c6e7739e55e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1nn(CCO)c(C)c1C[NH+]1CCC(CC[NH+](C)C)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> COCCCC1CC[NH+](Cc2c(C)nn(CCO)c2C)CC1 </SMILES> | {"source_smiles": "Cc1nn(CCO)c(C)c1C[NH+]1CCC(CC[NH+](C)C)CC1", "properties": {"plogp": {"source": -4.33, "target": -1.87, "change": 2.46}, "qed": {"source": 0.59, "target": 0.7, "change": 0.11}, "drd2": {"source": 0.02, "target": 0.01, "change": -0.01}, "bbbp": {"source": 0.26, "target": 0.57, "change": 0.31}, "mutage... | bbbp+plogp+qed | Cc1nn(CCO)c(C)c1C[NH+]1CCC(CC[NH+](C)C)CC1 | COCCCC1CC[NH+](Cc2c(C)nn(CCO)c2C)CC1 | {
"plogp": {
"source": -4.33,
"target": -1.87,
"change": 2.46
},
"qed": {
"source": 0.59,
"target": 0.7,
"change": 0.11
},
"drd2": {
"source": 0.02,
"target": 0.01,
"change": -0.01
},
"bbbp": {
"source": 0.26,
"target": 0.57,
"change": 0.31
},
"mutagenic... | 0 | train | seen | COCCCC1CC[NH+](Cc2c(C)nn(CCO)c2C)CC1 | bbbp+plogp+qed |
mumoinstruct:train:9ac4845d35e92f13 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (p... | <SMILES> Cc1[nH]c2c(c1C)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 </SMILES> | {"source_smiles": "NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -29.03, "target": -19.67, "change": 9.36}, "qed": {"source": 0.25, "target": 0.73, "change": 0.48}, "drd2": {"source": 0.03, "target": 0.87, "change": 0.84}, "bbbp": {"source":... | bbbp+plogp+qed | NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Cc1[nH]c2c(c1C)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | {
"plogp": {
"source": -29.03,
"target": -19.67,
"change": 9.36
},
"qed": {
"source": 0.25,
"target": 0.73,
"change": 0.48
},
"drd2": {
"source": 0.03,
"target": 0.87,
"change": 0.84
},
"bbbp": {
"source": 0.62,
"target": 0.97,
"change": 0.35
},
"mutagen... | 4 | train | seen | Cc1[nH]c2c(c1C)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | bbbp+plogp+qed |
mumoinstruct:train:5253c03ef2077d5e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C=CC(NC)C1([NH+](C)C)CCC(C)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only... | <SMILES> C=CC(Nc1ccccc1)C1([NH+](C)C)CCC(C)CC1 </SMILES> | {"source_smiles": "C=CC(NC)C1([NH+](C)C)CCC(C)CC1", "properties": {"plogp": {"source": -3.23, "target": -0.86, "change": 2.37}, "qed": {"source": 0.66, "target": 0.79, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.02, "change": 0.01}, "bbbp": {"source": 0.72, "target": 0.95, "change": 0.23}, "mutagenicity": {"s... | bbbp+plogp+qed | C=CC(NC)C1([NH+](C)C)CCC(C)CC1 | C=CC(Nc1ccccc1)C1([NH+](C)C)CCC(C)CC1 | {
"plogp": {
"source": -3.23,
"target": -0.86,
"change": 2.37
},
"qed": {
"source": 0.66,
"target": 0.79,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0.02,
"change": 0.01
},
"bbbp": {
"source": 0.72,
"target": 0.95,
"change": 0.23
},
"mutagenic... | 4 | train | seen | C=CC(Nc1ccccc1)C1([NH+](C)C)CCC(C)CC1 | bbbp+plogp+qed |
mumoinstruct:train:18cda3f67d646974 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OC(COc1ccc(F)cc1)CN1CC[NH2+]CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should onl... | <SMILES> OC(COc1ccc(F)cc1)CN1CCN(c2ccccc2F)CC1 </SMILES> | {"source_smiles": "OC(COc1ccc(F)cc1)CN1CC[NH2+]CC1", "properties": {"plogp": {"source": -2.53, "target": 1.09, "change": 3.62}, "qed": {"source": 0.74, "target": 0.87, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.17, "change": 0.17}, "bbbp": {"source": 0.44, "target": 0.93, "change": 0.49}, "mutagenicity": {"so... | bbbp+plogp+qed | OC(COc1ccc(F)cc1)CN1CC[NH2+]CC1 | OC(COc1ccc(F)cc1)CN1CCN(c2ccccc2F)CC1 | {
"plogp": {
"source": -2.53,
"target": 1.09,
"change": 3.62
},
"qed": {
"source": 0.74,
"target": 0.87,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0.17,
"change": 0.17
},
"bbbp": {
"source": 0.44,
"target": 0.93,
"change": 0.49
},
"mutagenicity"... | 0 | train | seen | OC(COc1ccc(F)cc1)CN1CCN(c2ccccc2F)CC1 | bbbp+plogp+qed |
mumoinstruct:train:3eee38333e1f16fc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+]1CCC(CCNC(=O)C(=O)Nc2nn(C(C)(C)C)cc2C#N)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> CCCCC1CCC(NC(=O)C(=O)Nc2nn(C(C)(C)C)cc2C#N)CC1 </SMILES> | {"source_smiles": "CC[NH+]1CCC(CCNC(=O)C(=O)Nc2nn(C(C)(C)C)cc2C#N)CC1", "properties": {"plogp": {"source": -2.5, "target": 0.94, "change": 3.44}, "qed": {"source": 0.64, "target": 0.77, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.5, "target": 0.96, "change": 0.46}, "muta... | bbbp+plogp+qed | CC[NH+]1CCC(CCNC(=O)C(=O)Nc2nn(C(C)(C)C)cc2C#N)CC1 | CCCCC1CCC(NC(=O)C(=O)Nc2nn(C(C)(C)C)cc2C#N)CC1 | {
"plogp": {
"source": -2.5,
"target": 0.94,
"change": 3.44
},
"qed": {
"source": 0.64,
"target": 0.77,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.5,
"target": 0.96,
"change": 0.46
},
"mutagenicity": {
... | 2 | train | seen | CCCCC1CCC(NC(=O)C(=O)Nc2nn(C(C)(C)C)cc2C#N)CC1 | bbbp+plogp+qed |
mumoinstruct:train:7c60929f498f397e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Nc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> Nc1ccc(S(=O)(=O)Nc2ccc(C(F)(F)F)cc2)cc1 </SMILES> | {"source_smiles": "Nc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1", "properties": {"plogp": {"source": 0.43, "target": 2.09, "change": 1.66}, "qed": {"source": 0.71, "target": 0.85, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.32, "target": 0.73, "change": 0.41}, "mutagenicity... | bbbp+plogp+qed | Nc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1 | Nc1ccc(S(=O)(=O)Nc2ccc(C(F)(F)F)cc2)cc1 | {
"plogp": {
"source": 0.43,
"target": 2.09,
"change": 1.66
},
"qed": {
"source": 0.71,
"target": 0.85,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.32,
"target": 0.73,
"change": 0.41
},
"mutagenicity": {
... | 0 | train | seen | Nc1ccc(S(=O)(=O)Nc2ccc(C(F)(F)F)cc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:06541ec683bf5198 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)C(=O)N3)cc1C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> Cc1ccc(NS(=O)(=O)c2ccc3c(c2)C(C(C)C)C(=O)N3)cc1C </SMILES> | {"source_smiles": "Cc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)C(=O)N3)cc1C", "properties": {"plogp": {"source": -2.89, "target": 1.4, "change": 4.29}, "qed": {"source": 0.72, "target": 0.87, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.47, "target": 0.72, "change": 0.25}, "mut... | bbbp+plogp+qed | Cc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)C(=O)N3)cc1C | Cc1ccc(NS(=O)(=O)c2ccc3c(c2)C(C(C)C)C(=O)N3)cc1C | {
"plogp": {
"source": -2.89,
"target": 1.4,
"change": 4.29
},
"qed": {
"source": 0.72,
"target": 0.87,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.47,
"target": 0.72,
"change": 0.25
},
"mutagenicity": {
... | 1 | train | seen | Cc1ccc(NS(=O)(=O)c2ccc3c(c2)C(C(C)C)C(=O)N3)cc1C | bbbp+plogp+qed |
mumoinstruct:train:66854e2f5eb78af4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc(NC(=S)NCc2cccnc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> S=C(NCc1cccnc1)Nc1ccc(Cl)cc1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc(NC(=S)NCc2cccnc2)cc1", "properties": {"plogp": {"source": 0.65, "target": 2.28, "change": 1.63}, "qed": {"source": 0.73, "target": 0.84, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.52, "target": 0.79, "change": 0.27}, "mutagenicity": {"... | bbbp+plogp+qed | NS(=O)(=O)c1ccc(NC(=S)NCc2cccnc2)cc1 | S=C(NCc1cccnc1)Nc1ccc(Cl)cc1 | {
"plogp": {
"source": 0.65,
"target": 2.28,
"change": 1.63
},
"qed": {
"source": 0.73,
"target": 0.84,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.52,
"target": 0.79,
"change": 0.27
},
"mutagenicity": {
... | 1 | train | seen | S=C(NCc1cccnc1)Nc1ccc(Cl)cc1 | bbbp+plogp+qed |
mumoinstruct:train:b85892549fb48b52 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CC1C(NC(=O)NC1CCC([NH+](C)C)C1)c1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> CC1CCCC1NC(=O)NC(c1ccccc1)C1CC1C </SMILES> | {"source_smiles": "CC1CC1C(NC(=O)NC1CCC([NH+](C)C)C1)c1ccccc1", "properties": {"plogp": {"source": -1.97, "target": 0.73, "change": 2.7}, "qed": {"source": 0.76, "target": 0.87, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.73, "target": 0.99, "change": 0.26}, "mutagenicit... | bbbp+plogp+qed | CC1CC1C(NC(=O)NC1CCC([NH+](C)C)C1)c1ccccc1 | CC1CCCC1NC(=O)NC(c1ccccc1)C1CC1C | {
"plogp": {
"source": -1.97,
"target": 0.73,
"change": 2.7
},
"qed": {
"source": 0.76,
"target": 0.87,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.73,
"target": 0.99,
"change": 0.26
},
"mutagenicity": {
... | 0 | train | seen | CC1CCCC1NC(=O)NC(c1ccccc1)C1CC1C | bbbp+plogp+qed |
mumoinstruct:train:911a3cfaee481512 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)Nc1ccc(F)c(NC(=O)C(=O)NCc2ccccc2C[NH+](C)C)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CC(=O)Nc1ccc(F)c(NC(=O)C(=O)NCc2ccc(Cl)cc2Cl)c1 </SMILES> | {"source_smiles": "CC(=O)Nc1ccc(F)c(NC(=O)C(=O)NCc2ccccc2C[NH+](C)C)c1", "properties": {"plogp": {"source": -0.77, "target": 2.03, "change": 2.8}, "qed": {"source": 0.55, "target": 0.69, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.31, "target": 0.9, "change": 0.59}, "mut... | bbbp+plogp+qed | CC(=O)Nc1ccc(F)c(NC(=O)C(=O)NCc2ccccc2C[NH+](C)C)c1 | CC(=O)Nc1ccc(F)c(NC(=O)C(=O)NCc2ccc(Cl)cc2Cl)c1 | {
"plogp": {
"source": -0.77,
"target": 2.03,
"change": 2.8
},
"qed": {
"source": 0.55,
"target": 0.69,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.31,
"target": 0.9,
"change": 0.59
},
"mutagenicity": {
... | 0 | train | seen | CC(=O)Nc1ccc(F)c(NC(=O)C(=O)NCc2ccc(Cl)cc2Cl)c1 | bbbp+plogp+qed |
mumoinstruct:train:25ae10645aa930f0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(NC(=O)C[NH+](C)C)c1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only c... | <SMILES> CC(NC(=O)Cc1ccccc1)c1ccccc1 </SMILES> | {"source_smiles": "CC(NC(=O)C[NH+](C)C)c1ccccc1", "properties": {"plogp": {"source": -1.89, "target": 2.11, "change": 4.0}, "qed": {"source": 0.72, "target": 0.87, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.66, "target": 0.91, "change": 0.25}, "mutagenicity": {"source":... | bbbp+plogp+qed | CC(NC(=O)C[NH+](C)C)c1ccccc1 | CC(NC(=O)Cc1ccccc1)c1ccccc1 | {
"plogp": {
"source": -1.89,
"target": 2.11,
"change": 4
},
"qed": {
"source": 0.72,
"target": 0.87,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.66,
"target": 0.91,
"change": 0.25
},
"mutagenicity": {
"... | 4 | train | seen | CC(NC(=O)Cc1ccccc1)c1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:7044d0ed7fd0ed26 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CCc1nc2cccnc2[nH]1)NCc1ccc2c(c1)OCO2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> O=C(CCc1ccccc1)NCc1ccc2c(c1)OCO2 </SMILES> | {"source_smiles": "O=C(CCc1nc2cccnc2[nH]1)NCc1ccc2c(c1)OCO2", "properties": {"plogp": {"source": 0.67, "target": 1.93, "change": 1.26}, "qed": {"source": 0.75, "target": 0.92, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.73, "target": 0.97, "change": 0.24}, "mutagenicity"... | bbbp+plogp+qed | O=C(CCc1nc2cccnc2[nH]1)NCc1ccc2c(c1)OCO2 | O=C(CCc1ccccc1)NCc1ccc2c(c1)OCO2 | {
"plogp": {
"source": 0.67,
"target": 1.93,
"change": 1.26
},
"qed": {
"source": 0.75,
"target": 0.92,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.73,
"target": 0.97,
"change": 0.24
},
"mutagenicity": {
... | 2 | train | seen | O=C(CCc1ccccc1)NCc1ccc2c(c1)OCO2 | bbbp+plogp+qed |
mumoinstruct:train:25841c1fa82142b4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC12CCC(O)CC1=CCC1C2CCC2(C)C1CCC2(O)C[NH+]1CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> CC12CCC(O)CC1=CCC1C2CCC2(C)C1CCC2(C)O </SMILES> | {"source_smiles": "CC12CCC(O)CC1=CCC1C2CCC2(C)C1CCC2(O)C[NH+]1CC1", "properties": {"plogp": {"source": -2.59, "target": -0.04, "change": 2.55}, "qed": {"source": 0.53, "target": 0.66, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.4, "target": 0.93, "change": 0.53}, "muta... | bbbp+plogp+qed | CC12CCC(O)CC1=CCC1C2CCC2(C)C1CCC2(O)C[NH+]1CC1 | CC12CCC(O)CC1=CCC1C2CCC2(C)C1CCC2(C)O | {
"plogp": {
"source": -2.59,
"target": -0.04,
"change": 2.55
},
"qed": {
"source": 0.53,
"target": 0.66,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.4,
"target": 0.93,
"change": 0.53
},
"mutagenicity"... | 5 | train | seen | CC12CCC(O)CC1=CCC1C2CCC2(C)C1CCC2(C)O | bbbp+plogp+qed |
mumoinstruct:train:b8af00bb45333d47 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1ccc2c(c1)C(=O)OC2=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase... | <SMILES> O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(F)cc1)c1ccc(F)cc1 </SMILES> | {"source_smiles": "O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1ccc2c(c1)C(=O)OC2=O", "properties": {"plogp": {"source": -0.84, "target": 0.24, "change": 1.08}, "qed": {"source": 0.51, "target": 0.79, "change": 0.28}, "drd2": {"source": 0.18, "target": 0.92, "change": 0.74}, "bbbp": {"source": 0.67, "target": 0.91, "change... | bbbp+plogp+qed | O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1ccc2c(c1)C(=O)OC2=O | O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(F)cc1)c1ccc(F)cc1 | {
"plogp": {
"source": -0.84,
"target": 0.24,
"change": 1.08
},
"qed": {
"source": 0.51,
"target": 0.79,
"change": 0.28
},
"drd2": {
"source": 0.18,
"target": 0.92,
"change": 0.74
},
"bbbp": {
"source": 0.67,
"target": 0.91,
"change": 0.24
},
"mutagenici... | 4 | train | seen | O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(F)cc1)c1ccc(F)cc1 | bbbp+plogp+qed |
mumoinstruct:train:96e04cecea2f166d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1ccc(C#CC2(O)CN3CCC2CC3)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> OC1(C#Cc2ccc(OCc3ccccc3)cc2)CN2CCC1CC2 </SMILES> | {"source_smiles": "O=C(O)c1ccc(C#CC2(O)CN3CCC2CC3)cc1", "properties": {"plogp": {"source": -1.56, "target": 0.01, "change": 1.57}, "qed": {"source": 0.75, "target": 0.88, "change": 0.13}, "drd2": {"source": 0.02, "target": 0.17, "change": 0.15}, "bbbp": {"source": 0.49, "target": 0.85, "change": 0.36}, "mutagenicity": ... | bbbp+plogp+qed | O=C(O)c1ccc(C#CC2(O)CN3CCC2CC3)cc1 | OC1(C#Cc2ccc(OCc3ccccc3)cc2)CN2CCC1CC2 | {
"plogp": {
"source": -1.56,
"target": 0.01,
"change": 1.57
},
"qed": {
"source": 0.75,
"target": 0.88,
"change": 0.13
},
"drd2": {
"source": 0.02,
"target": 0.17,
"change": 0.15
},
"bbbp": {
"source": 0.49,
"target": 0.85,
"change": 0.36
},
"mutagenici... | 4 | train | seen | OC1(C#Cc2ccc(OCc3ccccc3)cc2)CN2CCC1CC2 | bbbp+plogp+qed |
mumoinstruct:train:54cc26298e387412 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Nc1cc(O)nc(O)n1)c1cccc(Br)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> Cc1cc(C)nc(NC(=O)c2cccc(Br)c2)c1 </SMILES> | {"source_smiles": "O=C(Nc1cc(O)nc(O)n1)c1cccc(Br)c1", "properties": {"plogp": {"source": 0.48, "target": 2.47, "change": 1.99}, "qed": {"source": 0.79, "target": 0.92, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.69, "target": 0.98, "change": 0.29}, "mutagenicity": {"sour... | bbbp+plogp+qed | O=C(Nc1cc(O)nc(O)n1)c1cccc(Br)c1 | Cc1cc(C)nc(NC(=O)c2cccc(Br)c2)c1 | {
"plogp": {
"source": 0.48,
"target": 2.47,
"change": 1.99
},
"qed": {
"source": 0.79,
"target": 0.92,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.69,
"target": 0.98,
"change": 0.29
},
"mutagenicity": {
... | 4 | train | seen | Cc1cc(C)nc(NC(=O)c2cccc(Br)c2)c1 | bbbp+plogp+qed |
mumoinstruct:train:06541ec683bf5198 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)C(=O)N3)cc1C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> Cc1ccc(NS(=O)(=O)c2ccc3c(c2)CC(=O)N3)cc1C </SMILES> | {"source_smiles": "Cc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)C(=O)N3)cc1C", "properties": {"plogp": {"source": -2.89, "target": 1.43, "change": 4.32}, "qed": {"source": 0.72, "target": 0.91, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.47, "target": 0.74, "change": 0.27}, "mu... | bbbp+plogp+qed | Cc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)C(=O)N3)cc1C | Cc1ccc(NS(=O)(=O)c2ccc3c(c2)CC(=O)N3)cc1C | {
"plogp": {
"source": -2.89,
"target": 1.43,
"change": 4.32
},
"qed": {
"source": 0.72,
"target": 0.91,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.47,
"target": 0.74,
"change": 0.27
},
"mutagenicity": {
... | 1 | train | seen | Cc1ccc(NS(=O)(=O)c2ccc3c(c2)CC(=O)N3)cc1C | bbbp+plogp+qed |
mumoinstruct:train:47677d4346a8b928 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CCN(C(=O)COc2ccc(S(=O)(=O)NC(C)c3ccccc3)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> CC1CCN(C(=O)COc2ccc(Nc3ccccc3)cc2)CC1 </SMILES> | {"source_smiles": "CC1CCN(C(=O)COc2ccc(S(=O)(=O)NC(C)c3ccccc3)cc2)CC1", "properties": {"plogp": {"source": 1.54, "target": 2.83, "change": 1.29}, "qed": {"source": 0.75, "target": 0.9, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.71, "target": 0.98, "change": 0.27}, "muta... | bbbp+plogp+qed | CC1CCN(C(=O)COc2ccc(S(=O)(=O)NC(C)c3ccccc3)cc2)CC1 | CC1CCN(C(=O)COc2ccc(Nc3ccccc3)cc2)CC1 | {
"plogp": {
"source": 1.54,
"target": 2.83,
"change": 1.29
},
"qed": {
"source": 0.75,
"target": 0.9,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.71,
"target": 0.98,
"change": 0.27
},
"mutagenicity": {
... | 2 | train | seen | CC1CCN(C(=O)COc2ccc(Nc3ccccc3)cc2)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> Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1 </SMILES> | {"source_smiles": "Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1", "properties": {"plogp": {"source": 0.68, "target": 2.16, "change": 1.48}, "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": 0.73, "change": 0.34}, "mutage... | bbbp+plogp+qed | Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1 | Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1 | {
"plogp": {
"source": 0.68,
"target": 2.16,
"change": 1.48
},
"qed": {
"source": 0.74,
"target": 0.86,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.39,
"target": 0.73,
"change": 0.34
},
"mutagenicity": {
... | 0 | train | seen | Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:58cc3820cd489ba3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(CCC[NH+](C)C)C(=O)C1C=CC([NH3+])C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> CN(CCC(F)(F)F)C(=O)C1C=CC([NH3+])C1 </SMILES> | {"source_smiles": "CN(CCC[NH+](C)C)C(=O)C1C=CC([NH3+])C1", "properties": {"plogp": {"source": -5.9, "target": -2.91, "change": 2.99}, "qed": {"source": 0.53, "target": 0.72, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.41, "target": 0.97, "change": 0.56}, "mutagenicity": ... | bbbp+plogp+qed | CN(CCC[NH+](C)C)C(=O)C1C=CC([NH3+])C1 | CN(CCC(F)(F)F)C(=O)C1C=CC([NH3+])C1 | {
"plogp": {
"source": -5.9,
"target": -2.91,
"change": 2.99
},
"qed": {
"source": 0.53,
"target": 0.72,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.41,
"target": 0.97,
"change": 0.56
},
"mutagenicity": {
... | 5 | train | seen | CN(CCC(F)(F)F)C(=O)C1C=CC([NH3+])C1 | bbbp+plogp+qed |
mumoinstruct:train:dc3d598bf4344d82 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(Cl)cc1C(=O)NCCc1ccc(OCC(=O)O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> COc1ccc(Cl)cc1C(=O)NCCc1ccc(C(F)(F)F)cc1 </SMILES> | {"source_smiles": "COc1ccc(Cl)cc1C(=O)NCCc1ccc(OCC(=O)O)cc1", "properties": {"plogp": {"source": 1.92, "target": 2.98, "change": 1.06}, "qed": {"source": 0.75, "target": 0.86, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.02, "change": 0.01}, "bbbp": {"source": 0.54, "target": 0.96, "change": 0.42}, "mutagenici... | bbbp+plogp+qed | COc1ccc(Cl)cc1C(=O)NCCc1ccc(OCC(=O)O)cc1 | COc1ccc(Cl)cc1C(=O)NCCc1ccc(C(F)(F)F)cc1 | {
"plogp": {
"source": 1.92,
"target": 2.98,
"change": 1.06
},
"qed": {
"source": 0.75,
"target": 0.86,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0.02,
"change": 0.01
},
"bbbp": {
"source": 0.54,
"target": 0.96,
"change": 0.42
},
"mutagenicit... | 0 | train | seen | COc1ccc(Cl)cc1C(=O)NCCc1ccc(C(F)(F)F)cc1 | bbbp+plogp+qed |
mumoinstruct:train:512a20c506c0ad64 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(c1csc(-c2cccs2)n1)N1CCC([NH+]2CCC(O)CC2)C(O)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> CC1CCN(C(=O)c2csc(-c3cccs3)n2)CC1O </SMILES> | {"source_smiles": "O=C(c1csc(-c2cccs2)n1)N1CCC([NH+]2CCC(O)CC2)C(O)C1", "properties": {"plogp": {"source": -2.81, "target": 0.22, "change": 3.03}, "qed": {"source": 0.71, "target": 0.93, "change": 0.22}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.05, "target": 0.93, "change": 0.88}, ... | bbbp+plogp+qed | O=C(c1csc(-c2cccs2)n1)N1CCC([NH+]2CCC(O)CC2)C(O)C1 | CC1CCN(C(=O)c2csc(-c3cccs3)n2)CC1O | {
"plogp": {
"source": -2.81,
"target": 0.22,
"change": 3.03
},
"qed": {
"source": 0.71,
"target": 0.93,
"change": 0.22
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.05,
"target": 0.93,
"change": 0.88
},
"mutagenicity... | 4 | train | seen | CC1CCN(C(=O)c2csc(-c3cccs3)n2)CC1O | bbbp+plogp+qed |
mumoinstruct:train:2cb96e8964b56f06 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1n[nH]c(C)c1C1C[NH+]=C(N)N1C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only... | <SMILES> Cc1ccc(-c2n[nH]c(C)c2C2C[NH+]=C(N)N2C)cc1 </SMILES> | {"source_smiles": "Cc1n[nH]c(C)c1C1C[NH+]=C(N)N1C", "properties": {"plogp": {"source": -4.65, "target": -2.4, "change": 2.25}, "qed": {"source": 0.5, "target": 0.72, "change": 0.22}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.19, "target": 0.39, "change": 0.2}, "mutagenicity": {"sour... | bbbp+plogp+qed | Cc1n[nH]c(C)c1C1C[NH+]=C(N)N1C | Cc1ccc(-c2n[nH]c(C)c2C2C[NH+]=C(N)N2C)cc1 | {
"plogp": {
"source": -4.65,
"target": -2.4,
"change": 2.25
},
"qed": {
"source": 0.5,
"target": 0.72,
"change": 0.22
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.19,
"target": 0.39,
"change": 0.2
},
"mutagenicity":... | 1 | train | seen | Cc1ccc(-c2n[nH]c(C)c2C2C[NH+]=C(N)N2C)cc1 | bbbp+plogp+qed |
mumoinstruct:train:13ad72a037c55a8b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+]1CCCC1CN(C)CC([NH3+])C(=O)[O-] </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> CCC(C)C([NH3+])CN(C)CC1CCC[NH+]1CC </SMILES> | {"source_smiles": "CC[NH+]1CCCC1CN(C)CC([NH3+])C(=O)[O-]", "properties": {"plogp": {"source": -7.94, "target": -5.19, "change": 2.75}, "qed": {"source": 0.49, "target": 0.63, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.08, "target": 0.59, "change": 0.51}, "mutagenicity... | bbbp+plogp+qed | CC[NH+]1CCCC1CN(C)CC([NH3+])C(=O)[O-] | CCC(C)C([NH3+])CN(C)CC1CCC[NH+]1CC | {
"plogp": {
"source": -7.94,
"target": -5.19,
"change": 2.75
},
"qed": {
"source": 0.49,
"target": 0.63,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.08,
"target": 0.59,
"change": 0.51
},
"mutagenicity... | 4 | train | seen | CCC(C)C([NH3+])CN(C)CC1CCC[NH+]1CC | bbbp+plogp+qed |
mumoinstruct:train:ce0339655a710007 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOCC1CCCN(C(=O)NC(C)CN2CC[NH+](C)CC2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> CCOCC1CCCN(C(=O)NC(C)Cn2nc(C)cc2C)C1 </SMILES> | {"source_smiles": "CCOCC1CCCN(C(=O)NC(C)CN2CC[NH+](C)CC2)C1", "properties": {"plogp": {"source": -3.15, "target": -0.06, "change": 3.09}, "qed": {"source": 0.7, "target": 0.87, "change": 0.17}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.72, "target": 0.98, "change": 0.26}, "mutagenic... | bbbp+plogp+qed | CCOCC1CCCN(C(=O)NC(C)CN2CC[NH+](C)CC2)C1 | CCOCC1CCCN(C(=O)NC(C)Cn2nc(C)cc2C)C1 | {
"plogp": {
"source": -3.15,
"target": -0.06,
"change": 3.09
},
"qed": {
"source": 0.7,
"target": 0.87,
"change": 0.17
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.72,
"target": 0.98,
"change": 0.26
},
"mutagenicity... | 2 | train | seen | CCOCC1CCCN(C(=O)NC(C)Cn2nc(C)cc2C)C1 | bbbp+plogp+qed |
mumoinstruct:train:98c5f4e9e8d71938 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1ccc(F)cc1 </SMILES> | {"source_smiles": "O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1ccc(S(=O)(=O)N2CCOCC2)cc1", "properties": {"plogp": {"source": 1.27, "target": 2.48, "change": 1.21}, "qed": {"source": 0.73, "target": 0.93, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.51, "target": 0.94, "change": 0.43}, ... | bbbp+plogp+qed | O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 | O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1ccc(F)cc1 | {
"plogp": {
"source": 1.27,
"target": 2.48,
"change": 1.21
},
"qed": {
"source": 0.73,
"target": 0.93,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.51,
"target": 0.94,
"change": 0.43
},
"mutagenicity": {
... | 5 | train | seen | O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1ccc(F)cc1 | bbbp+plogp+qed |
mumoinstruct:train:b9c0d5e40cf7955e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(NC(=O)Cc1ccccc1F)C(=O)N1Cc2ccccc2OCC1C[NH+](C)C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> CCC1COc2ccccc2CN1C(=O)C(C)NC(=O)Cc1ccccc1F </SMILES> | {"source_smiles": "CC(NC(=O)Cc1ccccc1F)C(=O)N1Cc2ccccc2OCC1C[NH+](C)C", "properties": {"plogp": {"source": -5.31, "target": -2.89, "change": 2.42}, "qed": {"source": 0.74, "target": 0.86, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.27, "target": 0.87, "change": 0.6}, "mu... | bbbp+plogp+qed | CC(NC(=O)Cc1ccccc1F)C(=O)N1Cc2ccccc2OCC1C[NH+](C)C | CCC1COc2ccccc2CN1C(=O)C(C)NC(=O)Cc1ccccc1F | {
"plogp": {
"source": -5.31,
"target": -2.89,
"change": 2.42
},
"qed": {
"source": 0.74,
"target": 0.86,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.27,
"target": 0.87,
"change": 0.6
},
"mutagenicity": {
... | 2 | train | seen | CCC1COc2ccccc2CN1C(=O)C(C)NC(=O)Cc1ccccc1F | bbbp+plogp+qed |
mumoinstruct:train:401d155195c95099 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+]1CCCC1CNC(=O)C(=O)Nc1ccc(S(C)=O)c(F)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> CS(=O)c1ccc(NC(=O)C(=O)NCC2CC2)cc1F </SMILES> | {"source_smiles": "C[NH+]1CCCC1CNC(=O)C(=O)Nc1ccc(S(C)=O)c(F)c1", "properties": {"plogp": {"source": -3.86, "target": -0.6, "change": 3.26}, "qed": {"source": 0.63, "target": 0.82, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.37, "target": 0.96, "change": 0.59}, "mutageni... | bbbp+plogp+qed | C[NH+]1CCCC1CNC(=O)C(=O)Nc1ccc(S(C)=O)c(F)c1 | CS(=O)c1ccc(NC(=O)C(=O)NCC2CC2)cc1F | {
"plogp": {
"source": -3.86,
"target": -0.6,
"change": 3.26
},
"qed": {
"source": 0.63,
"target": 0.82,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.37,
"target": 0.96,
"change": 0.59
},
"mutagenicity": {
... | 1 | train | seen | CS(=O)c1ccc(NC(=O)C(=O)NCC2CC2)cc1F | bbbp+plogp+qed |
mumoinstruct:train:bc887d6bc5724c13 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC([NH2+]C(C)c1c(C)noc1C)C(=O)[O-] </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should... | <SMILES> CCC([NH2+]C(C)c1c(C)noc1C)C(=O)Nc1cc(C)on1 </SMILES> | {"source_smiles": "CCC([NH2+]C(C)c1c(C)noc1C)C(=O)[O-]", "properties": {"plogp": {"source": -4.1, "target": -1.8, "change": 2.3}, "qed": {"source": 0.73, "target": 0.84, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.47, "target": 0.82, "change": 0.35}, "mutagenicity": {"so... | bbbp+plogp+qed | CCC([NH2+]C(C)c1c(C)noc1C)C(=O)[O-] | CCC([NH2+]C(C)c1c(C)noc1C)C(=O)Nc1cc(C)on1 | {
"plogp": {
"source": -4.1,
"target": -1.8,
"change": 2.3
},
"qed": {
"source": 0.73,
"target": 0.84,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.47,
"target": 0.82,
"change": 0.35
},
"mutagenicity": {
... | 0 | train | seen | CCC([NH2+]C(C)c1c(C)noc1C)C(=O)Nc1cc(C)on1 | bbbp+plogp+qed |
mumoinstruct:train:82b830dcf6707302 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CC4CO4)CC3)cc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(N(C)C)CC3)cc21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CC4CO4)CC3)cc21", "properties": {"plogp": {"source": -0.43, "target": 0.83, "change": 1.26}, "qed": {"source": 0.8, "target": 0.91, "change": 0.11}, "drd2": {"source": 0.06, "target": 0.01, "change": -0.05}, "bbbp": {"source": 0.43, "target": 0.67, "change": 0.24}, "... | bbbp+plogp+qed | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CC4CO4)CC3)cc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(N(C)C)CC3)cc21 | {
"plogp": {
"source": -0.43,
"target": 0.83,
"change": 1.26
},
"qed": {
"source": 0.8,
"target": 0.91,
"change": 0.11
},
"drd2": {
"source": 0.06,
"target": 0.01,
"change": -0.05
},
"bbbp": {
"source": 0.43,
"target": 0.67,
"change": 0.24
},
"mutagenici... | 1 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(N(C)C)CC3)cc21 | bbbp+plogp+qed |
mumoinstruct:train:c4688d2cfce1e2a0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCNS3(=O)=O)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCSCC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCNS3(=O)=O)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -2.04, "target": -0.15, "change": 1.89}, "qed": {"source": 0.77, "target": 0.89, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.53, "target": 0.81, "change": 0.28}, "muta... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCNS3(=O)=O)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCSCC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -2.04,
"target": -0.15,
"change": 1.89
},
"qed": {
"source": 0.77,
"target": 0.89,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.53,
"target": 0.81,
"change": 0.28
},
"mutagenicity": {
... | 0 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCSCC3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:cc0e8cc608af4639 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)NCC1CCCO1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> O=C(COc1ccc(F)cc1)NCC1CCCO1 </SMILES> | {"source_smiles": "O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)NCC1CCCO1", "properties": {"plogp": {"source": -0.65, "target": 0.52, "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": 0.72, "target": 1.0, "change": 0.28}, "mutagenici... | bbbp+plogp+qed | O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)NCC1CCCO1 | O=C(COc1ccc(F)cc1)NCC1CCCO1 | {
"plogp": {
"source": -0.65,
"target": 0.52,
"change": 1.17
},
"qed": {
"source": 0.73,
"target": 0.86,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.72,
"target": 1,
"change": 0.28
},
"mutagenicity": {
"... | 0 | train | seen | O=C(COc1ccc(F)cc1)NCC1CCCO1 | bbbp+plogp+qed |
mumoinstruct:train:02e2927b336ebd80 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(C=NNC(=O)c2cn3c4c(c(N5CCN(C)CC5)c(F)cc4c2=O)OCC3C)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)NCc4ccco4)cn1c23 </SMILES> | {"source_smiles": "COc1ccc(C=NNC(=O)c2cn3c4c(c(N5CCN(C)CC5)c(F)cc4c2=O)OCC3C)cc1", "properties": {"plogp": {"source": -20.89, "target": -0.07, "change": 20.82}, "qed": {"source": 0.43, "target": 0.67, "change": 0.24}, "drd2": {"source": 0.08, "target": 0.32, "change": 0.24}, "bbbp": {"source": 0.35, "target": 0.58, "ch... | bbbp+plogp+qed | COc1ccc(C=NNC(=O)c2cn3c4c(c(N5CCN(C)CC5)c(F)cc4c2=O)OCC3C)cc1 | CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)NCc4ccco4)cn1c23 | {
"plogp": {
"source": -20.89,
"target": -0.07,
"change": 20.82
},
"qed": {
"source": 0.43,
"target": 0.67,
"change": 0.24
},
"drd2": {
"source": 0.08,
"target": 0.32,
"change": 0.24
},
"bbbp": {
"source": 0.35,
"target": 0.58,
"change": 0.23
},
"mutagen... | 5 | train | seen | CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)NCc4ccco4)cn1c23 | bbbp+plogp+qed |
mumoinstruct:train:28f5854d4799b426 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(N(C)S(=O)(=O)c2ccc3c(c2)NC(=O)CC(=O)N3)c(OC)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> COc1ccc(N(C)S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)c(OC)c1 </SMILES> | {"source_smiles": "COc1ccc(N(C)S(=O)(=O)c2ccc3c(c2)NC(=O)CC(=O)N3)c(OC)c1", "properties": {"plogp": {"source": -3.09, "target": 0.6, "change": 3.69}, "qed": {"source": 0.73, "target": 0.85, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.35, "target": 0.79, "change": 0.44}, ... | bbbp+plogp+qed | COc1ccc(N(C)S(=O)(=O)c2ccc3c(c2)NC(=O)CC(=O)N3)c(OC)c1 | COc1ccc(N(C)S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)c(OC)c1 | {
"plogp": {
"source": -3.09,
"target": 0.6,
"change": 3.69
},
"qed": {
"source": 0.73,
"target": 0.85,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.35,
"target": 0.79,
"change": 0.44
},
"mutagenicity": {
... | 2 | train | seen | COc1ccc(N(C)S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)c(OC)c1 | bbbp+plogp+qed |
mumoinstruct:train:75804e5437b234de | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccccc1C(=O)NC(C(=O)N1CCCC(c2nnc3n2CCCCC3)C1)C(C)C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> Cc1ccccc1C(=O)NC(C(=O)N1CCCC(C)C1)C(C)C </SMILES> | {"source_smiles": "Cc1ccccc1C(=O)NC(C(=O)N1CCCC(c2nnc3n2CCCCC3)C1)C(C)C", "properties": {"plogp": {"source": -2.75, "target": 1.06, "change": 3.81}, "qed": {"source": 0.78, "target": 0.93, "change": 0.15}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.71, "target": 0.97, "change": 0.26}... | bbbp+plogp+qed | Cc1ccccc1C(=O)NC(C(=O)N1CCCC(c2nnc3n2CCCCC3)C1)C(C)C | Cc1ccccc1C(=O)NC(C(=O)N1CCCC(C)C1)C(C)C | {
"plogp": {
"source": -2.75,
"target": 1.06,
"change": 3.81
},
"qed": {
"source": 0.78,
"target": 0.93,
"change": 0.15
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.71,
"target": 0.97,
"change": 0.26
},
"mutagenicity... | 5 | train | seen | Cc1ccccc1C(=O)NC(C(=O)N1CCCC(C)C1)C(C)C | bbbp+plogp+qed |
mumoinstruct:train:dec5892c5660d4e5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> c1ncc(N2CCNCC2)cc1OCC1CCCN1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only co... | <SMILES> c1ccc2c(c1)CCN2c1cncc(OCC2CCCN2)c1 </SMILES> | {"source_smiles": "c1ncc(N2CCNCC2)cc1OCC1CCCN1", "properties": {"plogp": {"source": -1.04, "target": 0.67, "change": 1.71}, "qed": {"source": 0.83, "target": 0.94, "change": 0.11}, "drd2": {"source": 0.11, "target": 0.41, "change": 0.3}, "bbbp": {"source": 0.74, "target": 0.97, "change": 0.23}, "mutagenicity": {"source... | bbbp+plogp+qed | c1ncc(N2CCNCC2)cc1OCC1CCCN1 | c1ccc2c(c1)CCN2c1cncc(OCC2CCCN2)c1 | {
"plogp": {
"source": -1.04,
"target": 0.67,
"change": 1.71
},
"qed": {
"source": 0.83,
"target": 0.94,
"change": 0.11
},
"drd2": {
"source": 0.11,
"target": 0.41,
"change": 0.3
},
"bbbp": {
"source": 0.74,
"target": 0.97,
"change": 0.23
},
"mutagenicit... | 2 | train | seen | c1ccc2c(c1)CCN2c1cncc(OCC2CCCN2)c1 | bbbp+plogp+qed |
mumoinstruct:train:09bfffabc5871e15 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)N1CCc2cc(C(=O)O)ccc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should onl... | <SMILES> Cc1ccc(NC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)cc1C </SMILES> | {"source_smiles": "CS(=O)(=O)N1CCc2cc(C(=O)O)ccc21", "properties": {"plogp": {"source": 0.18, "target": 1.73, "change": 1.55}, "qed": {"source": 0.83, "target": 0.93, "change": 0.1}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.7, "target": 0.95, "change": 0.25}, "mutagenicity": {"source"... | bbbp+plogp+qed | CS(=O)(=O)N1CCc2cc(C(=O)O)ccc21 | Cc1ccc(NC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)cc1C | {
"plogp": {
"source": 0.18,
"target": 1.73,
"change": 1.55
},
"qed": {
"source": 0.83,
"target": 0.93,
"change": 0.1
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.7,
"target": 0.95,
"change": 0.25
},
"mutagenicity": {
"... | 4 | train | seen | Cc1ccc(NC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)cc1C | bbbp+plogp+qed |
mumoinstruct:train:3776275b7642a1f8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCc1ccccc1)c1ccc(O)c(O)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only ... | <SMILES> O=C(NCc1ccccc1)c1ccc(Cl)cc1 </SMILES> | {"source_smiles": "O=C(NCc1ccccc1)c1ccc(O)c(O)c1", "properties": {"plogp": {"source": 1.67, "target": 2.91, "change": 1.24}, "qed": {"source": 0.72, "target": 0.88, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.38, "target": 0.92, "change": 0.54}, "mutagenicity": {"source"... | bbbp+plogp+qed | O=C(NCc1ccccc1)c1ccc(O)c(O)c1 | O=C(NCc1ccccc1)c1ccc(Cl)cc1 | {
"plogp": {
"source": 1.67,
"target": 2.91,
"change": 1.24
},
"qed": {
"source": 0.72,
"target": 0.88,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.38,
"target": 0.92,
"change": 0.54
},
"mutagenicity": {
... | 0 | train | seen | O=C(NCc1ccccc1)c1ccc(Cl)cc1 | bbbp+plogp+qed |
mumoinstruct:train:873f8126c2eda727 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(N4CCC(C#N)C4)n3)C2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> CC(=O)NC(C)c1ccc(OC2CCN(c3ccc(F)c(C)n3)C2)cc1 </SMILES> | {"source_smiles": "CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(N4CCC(C#N)C4)n3)C2)cc1", "properties": {"plogp": {"source": -0.35, "target": 0.83, "change": 1.18}, "qed": {"source": 0.77, "target": 0.89, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.58, "target": 0.88, "change": 0.3}... | bbbp+plogp+qed | CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(N4CCC(C#N)C4)n3)C2)cc1 | CC(=O)NC(C)c1ccc(OC2CCN(c3ccc(F)c(C)n3)C2)cc1 | {
"plogp": {
"source": -0.35,
"target": 0.83,
"change": 1.18
},
"qed": {
"source": 0.77,
"target": 0.89,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.58,
"target": 0.88,
"change": 0.3
},
"mutagenicity"... | 1 | train | seen | CC(=O)NC(C)c1ccc(OC2CCN(c3ccc(F)c(C)n3)C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:bab153e4c00655eb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> Cc1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1", "properties": {"plogp": {"source": 0.32, "target": 1.65, "change": 1.33}, "qed": {"source": 0.82, "target": 0.95, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.47, "target": 0.86, "change": 0.39}, "mutagen... | bbbp+plogp+qed | NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 | Cc1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1 | {
"plogp": {
"source": 0.32,
"target": 1.65,
"change": 1.33
},
"qed": {
"source": 0.82,
"target": 0.95,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.47,
"target": 0.86,
"change": 0.39
},
"mutagenicity": {
... | 5 | train | seen | Cc1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1 | bbbp+plogp+qed |
mumoinstruct:train:30a6a393b94b9caa | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCNc1cc2c(nn1)CCN(C(=O)c1ccc(-n3cnnc3)cc1)C2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> CCNc1cc2c(nn1)CCN(C(=O)c1cccc(CSC)c1)C2 </SMILES> | {"source_smiles": "CCNc1cc2c(nn1)CCN(C(=O)c1ccc(-n3cnnc3)cc1)C2", "properties": {"plogp": {"source": 0.04, "target": 1.12, "change": 1.08}, "qed": {"source": 0.77, "target": 0.91, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.72, "target": 0.94, "change": 0.22}, "mutagenic... | bbbp+plogp+qed | CCNc1cc2c(nn1)CCN(C(=O)c1ccc(-n3cnnc3)cc1)C2 | CCNc1cc2c(nn1)CCN(C(=O)c1cccc(CSC)c1)C2 | {
"plogp": {
"source": 0.04,
"target": 1.12,
"change": 1.08
},
"qed": {
"source": 0.77,
"target": 0.91,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.72,
"target": 0.94,
"change": 0.22
},
"mutagenicity": {
... | 0 | train | seen | CCNc1cc2c(nn1)CCN(C(=O)c1cccc(CSC)c1)C2 | bbbp+plogp+qed |
mumoinstruct:train:7e9c849bc74875ab | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase Q... | <SMILES> COc1ccc(NC(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)cc1Cl </SMILES> | {"source_smiles": "COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1", "properties": {"plogp": {"source": 1.43, "target": 2.73, "change": 1.3}, "qed": {"source": 0.71, "target": 0.86, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.71, "target": 0.93, "change": 0.22... | bbbp+plogp+qed | COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1 | COc1ccc(NC(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)cc1Cl | {
"plogp": {
"source": 1.43,
"target": 2.73,
"change": 1.3
},
"qed": {
"source": 0.71,
"target": 0.86,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.71,
"target": 0.93,
"change": 0.22
},
"mutagenicity": {
... | 1 | train | seen | COc1ccc(NC(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)cc1Cl | bbbp+plogp+qed |
mumoinstruct:train:0e4e5c4235fd7e12 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(CNC(=O)NC(C)CN1CC[NH+](C)CC1)c1ccc(F)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> COC(CNC(=O)NC(C)C(C)C)c1ccc(F)cc1 </SMILES> | {"source_smiles": "COC(CNC(=O)NC(C)CN1CC[NH+](C)CC1)c1ccc(F)cc1", "properties": {"plogp": {"source": -2.74, "target": 0.64, "change": 3.38}, "qed": {"source": 0.65, "target": 0.84, "change": 0.19}, "drd2": {"source": 0.11, "target": 0.0, "change": -0.11}, "bbbp": {"source": 0.42, "target": 0.98, "change": 0.56}, "mutag... | bbbp+plogp+qed | COC(CNC(=O)NC(C)CN1CC[NH+](C)CC1)c1ccc(F)cc1 | COC(CNC(=O)NC(C)C(C)C)c1ccc(F)cc1 | {
"plogp": {
"source": -2.74,
"target": 0.64,
"change": 3.38
},
"qed": {
"source": 0.65,
"target": 0.84,
"change": 0.19
},
"drd2": {
"source": 0.11,
"target": 0,
"change": -0.11
},
"bbbp": {
"source": 0.42,
"target": 0.98,
"change": 0.56
},
"mutagenicity... | 2 | train | seen | COC(CNC(=O)NC(C)C(C)C)c1ccc(F)cc1 | bbbp+plogp+qed |
mumoinstruct:train:57147b19f23ea8ea | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C([O-])C1CCC(CNC(=O)N2CC[NH2+]CC2)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> CC1CN(C(=O)NCC2CCC(C(=O)[O-])O2)CC1C </SMILES> | {"source_smiles": "O=C([O-])C1CCC(CNC(=O)N2CC[NH2+]CC2)O1", "properties": {"plogp": {"source": -5.91, "target": -3.24, "change": 2.67}, "qed": {"source": 0.56, "target": 0.75, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.38, "target": 0.93, "change": 0.55}, "mutagenicity"... | bbbp+plogp+qed | O=C([O-])C1CCC(CNC(=O)N2CC[NH2+]CC2)O1 | CC1CN(C(=O)NCC2CCC(C(=O)[O-])O2)CC1C | {
"plogp": {
"source": -5.91,
"target": -3.24,
"change": 2.67
},
"qed": {
"source": 0.56,
"target": 0.75,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.38,
"target": 0.93,
"change": 0.55
},
"mutagenicity": {
... | 0 | train | seen | CC1CN(C(=O)NCC2CCC(C(=O)[O-])O2)CC1C | bbbp+plogp+qed |
mumoinstruct:train:d6f8e644ef0cc653 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)N1CCN(C(=O)c2ccc(=O)n(CCC(=O)[O-])n2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> CC(=O)N1CCN(C(=O)c2ccc(=O)n(CC3CCCCC3)n2)CC1 </SMILES> | {"source_smiles": "CC(=O)N1CCN(C(=O)c2ccc(=O)n(CCC(=O)[O-])n2)CC1", "properties": {"plogp": {"source": -2.65, "target": 0.18, "change": 2.83}, "qed": {"source": 0.61, "target": 0.82, "change": 0.21}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.65, "target": 0.95, "change": 0.3}, "mutagen... | bbbp+plogp+qed | CC(=O)N1CCN(C(=O)c2ccc(=O)n(CCC(=O)[O-])n2)CC1 | CC(=O)N1CCN(C(=O)c2ccc(=O)n(CC3CCCCC3)n2)CC1 | {
"plogp": {
"source": -2.65,
"target": 0.18,
"change": 2.83
},
"qed": {
"source": 0.61,
"target": 0.82,
"change": 0.21
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.65,
"target": 0.95,
"change": 0.3
},
"mutagenicity": {
... | 2 | train | seen | CC(=O)N1CCN(C(=O)c2ccc(=O)n(CC3CCCCC3)n2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:1ed13e52d2f557f6 | 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(Cc5ccccc5)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": 3.58, "change": 1.66}, "qed": {"source": 0.31, "target": 0.45, "change": 0.14}, "drd2": {"source": 0.26, "target": 0.98, "change": 0.72}, "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(Cc5ccccc5)CC4)cccc3[nH]2)cc1 | {
"plogp": {
"source": 1.92,
"target": 3.58,
"change": 1.66
},
"qed": {
"source": 0.31,
"target": 0.45,
"change": 0.14
},
"drd2": {
"source": 0.26,
"target": 0.98,
"change": 0.72
},
"bbbp": {
"source": 0.55,
"target": 0.92,
"change": 0.37
},
"mutagenicit... | 2 | train | seen | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccccc5)CC4)cccc3[nH]2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:2df327caa2545819 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(=O)C1CCN(S(=O)(=O)c2ccc(S(N)(=O)=O)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CSc1ccc(S(=O)(=O)N2CCC(C(N)=O)CC2)cc1 </SMILES> | {"source_smiles": "NC(=O)C1CCN(S(=O)(=O)c2ccc(S(N)(=O)=O)cc2)CC1", "properties": {"plogp": {"source": -0.8, "target": 0.63, "change": 1.43}, "qed": {"source": 0.73, "target": 0.85, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.64, "target": 0.9, "change": 0.26}, "mutagenic... | bbbp+plogp+qed | NC(=O)C1CCN(S(=O)(=O)c2ccc(S(N)(=O)=O)cc2)CC1 | CSc1ccc(S(=O)(=O)N2CCC(C(N)=O)CC2)cc1 | {
"plogp": {
"source": -0.8,
"target": 0.63,
"change": 1.43
},
"qed": {
"source": 0.73,
"target": 0.85,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.64,
"target": 0.9,
"change": 0.26
},
"mutagenicity": {
... | 0 | train | seen | CSc1ccc(S(=O)(=O)N2CCC(C(N)=O)CC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:58b7a18e83d05173 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)NS(=O)(=O)c1ccc(C(=O)NCC(=O)[O-])cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> CCNC(=O)c1ccc(S(=O)(=O)NC(C)(C)C)cc1 </SMILES> | {"source_smiles": "CC(C)(C)NS(=O)(=O)c1ccc(C(=O)NCC(=O)[O-])cc1", "properties": {"plogp": {"source": -1.31, "target": 0.95, "change": 2.26}, "qed": {"source": 0.74, "target": 0.88, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.41, "target": 0.75, "change": 0.34}, "mutageni... | bbbp+plogp+qed | CC(C)(C)NS(=O)(=O)c1ccc(C(=O)NCC(=O)[O-])cc1 | CCNC(=O)c1ccc(S(=O)(=O)NC(C)(C)C)cc1 | {
"plogp": {
"source": -1.31,
"target": 0.95,
"change": 2.26
},
"qed": {
"source": 0.74,
"target": 0.88,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.41,
"target": 0.75,
"change": 0.34
},
"mutagenicity": {
... | 2 | train | seen | CCNC(=O)c1ccc(S(=O)(=O)NC(C)(C)C)cc1 | bbbp+plogp+qed |
mumoinstruct:train:95e7f24ab51f089b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(COc1cc(F)c([N+](=O)[O-])cc1F)C(=O)NN </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> CC1CCN(C(=O)C(C)(C)COc2cc(F)c([N+](=O)[O-])cc2F)CC1 </SMILES> | {"source_smiles": "CC(C)(COc1cc(F)c([N+](=O)[O-])cc1F)C(=O)NN", "properties": {"plogp": {"source": -0.26, "target": 1.49, "change": 1.75}, "qed": {"source": 0.37, "target": 0.6, "change": 0.23}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.7, "target": 0.95, "change": 0.25}, "mutagenici... | bbbp+plogp+qed | CC(C)(COc1cc(F)c([N+](=O)[O-])cc1F)C(=O)NN | CC1CCN(C(=O)C(C)(C)COc2cc(F)c([N+](=O)[O-])cc2F)CC1 | {
"plogp": {
"source": -0.26,
"target": 1.49,
"change": 1.75
},
"qed": {
"source": 0.37,
"target": 0.6,
"change": 0.23
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.7,
"target": 0.95,
"change": 0.25
},
"mutagenicity": ... | 4 | train | seen | CC1CCN(C(=O)C(C)(C)COc2cc(F)c([N+](=O)[O-])cc2F)CC1 | bbbp+plogp+qed |
mumoinstruct:train:94263f0095339ced | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+]1CCN(c2ncnc(NNC(=O)c3ccccc3C)c2N)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> Cc1ccccc1C(=O)NNc1ncnc(N2CCCC(C)C2)c1N </SMILES> | {"source_smiles": "CC[NH+]1CCN(c2ncnc(NNC(=O)c3ccccc3C)c2N)CC1", "properties": {"plogp": {"source": -2.04, "target": 0.47, "change": 2.51}, "qed": {"source": 0.56, "target": 0.74, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.31, "target": 0.95, "change": 0.64}, "mutagenic... | bbbp+plogp+qed | CC[NH+]1CCN(c2ncnc(NNC(=O)c3ccccc3C)c2N)CC1 | Cc1ccccc1C(=O)NNc1ncnc(N2CCCC(C)C2)c1N | {
"plogp": {
"source": -2.04,
"target": 0.47,
"change": 2.51
},
"qed": {
"source": 0.56,
"target": 0.74,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.31,
"target": 0.95,
"change": 0.64
},
"mutagenicity": {
... | 0 | train | seen | Cc1ccccc1C(=O)NNc1ncnc(N2CCCC(C)C2)c1N | bbbp+plogp+qed |
mumoinstruct:train:8b44e8479fd87fc5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Nc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> CC(C)(C)c1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1 </SMILES> | {"source_smiles": "Nc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1", "properties": {"plogp": {"source": 0.43, "target": 2.32, "change": 1.89}, "qed": {"source": 0.71, "target": 0.85, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.32, "target": 0.72, "change": 0.4}, "mutagenicity"... | bbbp+plogp+qed | Nc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1 | CC(C)(C)c1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1 | {
"plogp": {
"source": 0.43,
"target": 2.32,
"change": 1.89
},
"qed": {
"source": 0.71,
"target": 0.85,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.32,
"target": 0.72,
"change": 0.4
},
"mutagenicity": {
... | 1 | train | seen | CC(C)(C)c1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:086fa56adde43730 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)C(CO)NC(=O)c1ccncc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only conta... | <SMILES> CC(C)C(CO)NC(=O)c1ccc(Br)cc1 </SMILES> | {"source_smiles": "CC(C)C(CO)NC(=O)c1ccncc1", "properties": {"plogp": {"source": -0.25, "target": 0.92, "change": 1.17}, "qed": {"source": 0.77, "target": 0.89, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.61, "target": 0.85, "change": 0.24}, "mutagenicity": {"source": 0.... | bbbp+plogp+qed | CC(C)C(CO)NC(=O)c1ccncc1 | CC(C)C(CO)NC(=O)c1ccc(Br)cc1 | {
"plogp": {
"source": -0.25,
"target": 0.92,
"change": 1.17
},
"qed": {
"source": 0.77,
"target": 0.89,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.61,
"target": 0.85,
"change": 0.24
},
"mutagenicity": {
... | 2 | train | seen | CC(C)C(CO)NC(=O)c1ccc(Br)cc1 | bbbp+plogp+qed |
mumoinstruct:train:2a7421c7f28e68ab | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cnc(C[NH+]2CCCC2CO)cn1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only cont... | <SMILES> Cc1cnc(C[NH+]2CCCC2COc2ccccc2)cn1 </SMILES> | {"source_smiles": "Cc1cnc(C[NH+]2CCCC2CO)cn1", "properties": {"plogp": {"source": -4.31, "target": -1.88, "change": 2.43}, "qed": {"source": 0.69, "target": 0.9, "change": 0.21}, "drd2": {"source": 0.03, "target": 0.0, "change": -0.03}, "bbbp": {"source": 0.12, "target": 0.64, "change": 0.52}, "mutagenicity": {"source"... | bbbp+plogp+qed | Cc1cnc(C[NH+]2CCCC2CO)cn1 | Cc1cnc(C[NH+]2CCCC2COc2ccccc2)cn1 | {
"plogp": {
"source": -4.31,
"target": -1.88,
"change": 2.43
},
"qed": {
"source": 0.69,
"target": 0.9,
"change": 0.21
},
"drd2": {
"source": 0.03,
"target": 0,
"change": -0.03
},
"bbbp": {
"source": 0.12,
"target": 0.64,
"change": 0.52
},
"mutagenicity... | 1 | train | seen | Cc1cnc(C[NH+]2CCCC2COc2ccccc2)cn1 | bbbp+plogp+qed |
mumoinstruct:train:c86ae314f63c25dd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Cn1cccc(NC(=O)c2ccccc2)c1=O)NCCO </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> CC(C)CNC(=O)Cn1cccc(NC(=O)c2ccccc2)c1=O </SMILES> | {"source_smiles": "O=C(Cn1cccc(NC(=O)c2ccccc2)c1=O)NCCO", "properties": {"plogp": {"source": -0.07, "target": 1.1, "change": 1.17}, "qed": {"source": 0.71, "target": 0.85, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.62, "target": 0.88, "change": 0.26}, "mutagenicity": {"... | bbbp+plogp+qed | O=C(Cn1cccc(NC(=O)c2ccccc2)c1=O)NCCO | CC(C)CNC(=O)Cn1cccc(NC(=O)c2ccccc2)c1=O | {
"plogp": {
"source": -0.07,
"target": 1.1,
"change": 1.17
},
"qed": {
"source": 0.71,
"target": 0.85,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.62,
"target": 0.88,
"change": 0.26
},
"mutagenicity": {
... | 5 | train | seen | CC(C)CNC(=O)Cn1cccc(NC(=O)c2ccccc2)c1=O | bbbp+plogp+qed |
mumoinstruct:train:379abd35ad900049 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)C[NH+]1CCN(CC(O)COc2ccc(F)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> CC1CCN(CC(O)COc2ccc(F)cc2)CC1 </SMILES> | {"source_smiles": "CC(C)C[NH+]1CCN(CC(O)COc2ccc(F)cc2)CC1", "properties": {"plogp": {"source": -2.12, "target": 0.98, "change": 3.1}, "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": 0.99, "change": 0.62}, "mutagenicity": ... | bbbp+plogp+qed | CC(C)C[NH+]1CCN(CC(O)COc2ccc(F)cc2)CC1 | CC1CCN(CC(O)COc2ccc(F)cc2)CC1 | {
"plogp": {
"source": -2.12,
"target": 0.98,
"change": 3.1
},
"qed": {
"source": 0.77,
"target": 0.89,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.37,
"target": 0.99,
"change": 0.62
},
"mutagenicity": {
... | 2 | train | seen | CC1CCN(CC(O)COc2ccc(F)cc2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:6aa7c7a0fbf39bfc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(NC(=O)C(=O)NC(C)CC[NH+](C)C)c(Br)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)NC(C)C)c(Br)c1 </SMILES> | {"source_smiles": "Cc1ccc(NC(=O)C(=O)NC(C)CC[NH+](C)C)c(Br)c1", "properties": {"plogp": {"source": -1.66, "target": 1.34, "change": 3.0}, "qed": {"source": 0.68, "target": 0.82, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.53, "target": 0.94, "change": 0.41}, "mutagenicit... | bbbp+plogp+qed | Cc1ccc(NC(=O)C(=O)NC(C)CC[NH+](C)C)c(Br)c1 | Cc1ccc(NC(=O)C(=O)NC(C)C)c(Br)c1 | {
"plogp": {
"source": -1.66,
"target": 1.34,
"change": 3
},
"qed": {
"source": 0.68,
"target": 0.82,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.53,
"target": 0.94,
"change": 0.41
},
"mutagenicity": {
"... | 4 | train | seen | Cc1ccc(NC(=O)C(=O)NC(C)C)c(Br)c1 | bbbp+plogp+qed |
mumoinstruct:train:f5000a3d34a9ba02 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccsc1C[NH+]1CCCC(C[NH3+])C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only... | <SMILES> Cc1ccsc1C[NH+]1CCCC(Cc2cccc(Br)c2)C1 </SMILES> | {"source_smiles": "Cc1ccsc1C[NH+]1CCCC(C[NH3+])C1", "properties": {"plogp": {"source": -4.34, "target": -0.23, "change": 4.11}, "qed": {"source": 0.73, "target": 0.84, "change": 0.11}, "drd2": {"source": 0.02, "target": 0.05, "change": 0.03}, "bbbp": {"source": 0.72, "target": 0.94, "change": 0.22}, "mutagenicity": {"s... | bbbp+plogp+qed | Cc1ccsc1C[NH+]1CCCC(C[NH3+])C1 | Cc1ccsc1C[NH+]1CCCC(Cc2cccc(Br)c2)C1 | {
"plogp": {
"source": -4.34,
"target": -0.23,
"change": 4.11
},
"qed": {
"source": 0.73,
"target": 0.84,
"change": 0.11
},
"drd2": {
"source": 0.02,
"target": 0.05,
"change": 0.03
},
"bbbp": {
"source": 0.72,
"target": 0.94,
"change": 0.22
},
"mutagenic... | 4 | train | seen | Cc1ccsc1C[NH+]1CCCC(Cc2cccc(Br)c2)C1 | bbbp+plogp+qed |
mumoinstruct:train:ef2eb90f320e2658 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NNC(=O)c1nccc2ccccc12)c1ccc(-n2cnnn2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> O=C(NNC(=O)c1nccc2ccccc12)c1ccc(Br)cc1 </SMILES> | {"source_smiles": "O=C(NNC(=O)c1nccc2ccccc12)c1ccc(-n2cnnn2)cc1", "properties": {"plogp": {"source": 0.34, "target": 1.97, "change": 1.63}, "qed": {"source": 0.53, "target": 0.68, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.44, "target": 0.83, "change": 0.39}, "mutagenic... | bbbp+plogp+qed | O=C(NNC(=O)c1nccc2ccccc12)c1ccc(-n2cnnn2)cc1 | O=C(NNC(=O)c1nccc2ccccc12)c1ccc(Br)cc1 | {
"plogp": {
"source": 0.34,
"target": 1.97,
"change": 1.63
},
"qed": {
"source": 0.53,
"target": 0.68,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.44,
"target": 0.83,
"change": 0.39
},
"mutagenicity": {
... | 2 | train | seen | O=C(NNC(=O)c1nccc2ccccc12)c1ccc(Br)cc1 | bbbp+plogp+qed |
mumoinstruct:train:2c7bde1645aacc5e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Nc1cnn(CC[NH+]2CCCCC2)c1)NC1CC(=O)N(C2CC2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> CCn1cc(NC(=O)NC2CC(=O)N(C3CC3)C2)cn1 </SMILES> | {"source_smiles": "O=C(Nc1cnn(CC[NH+]2CCCCC2)c1)NC1CC(=O)N(C2CC2)C1", "properties": {"plogp": {"source": -2.91, "target": -0.78, "change": 2.13}, "qed": {"source": 0.66, "target": 0.85, "change": 0.19}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.54, "target": 0.97, "change": 0.43}, "... | bbbp+plogp+qed | O=C(Nc1cnn(CC[NH+]2CCCCC2)c1)NC1CC(=O)N(C2CC2)C1 | CCn1cc(NC(=O)NC2CC(=O)N(C3CC3)C2)cn1 | {
"plogp": {
"source": -2.91,
"target": -0.78,
"change": 2.13
},
"qed": {
"source": 0.66,
"target": 0.85,
"change": 0.19
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.54,
"target": 0.97,
"change": 0.43
},
"mutagenicit... | 1 | train | seen | CCn1cc(NC(=O)NC2CC(=O)N(C3CC3)C2)cn1 | bbbp+plogp+qed |
mumoinstruct:train:882b97a979cd997d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and incre... | <SMILES> O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccccc1 </SMILES> | {"source_smiles": "CC(=O)NCC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -21.95, "target": -19.51, "change": 2.44}, "qed": {"source": 0.35, "target": 0.67, "change": 0.32}, "drd2": {"source": 0.02, "target": 0.67, "change": 0.65}, "bbbp": {"source": 0.56, "target": 0.82, "... | bbbp+plogp+qed | CC(=O)NCC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccccc1 | {
"plogp": {
"source": -21.95,
"target": -19.51,
"change": 2.44
},
"qed": {
"source": 0.35,
"target": 0.67,
"change": 0.32
},
"drd2": {
"source": 0.02,
"target": 0.67,
"change": 0.65
},
"bbbp": {
"source": 0.56,
"target": 0.82,
"change": 0.26
},
"mutagen... | 1 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:82689ebdd46f7a79 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Nc1cc(C(=O)[O-])[nH+]c2ccc(F)cc12 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should o... | <SMILES> CCCNC(=O)c1cc(N)c2cc(F)ccc2[nH+]1 </SMILES> | {"source_smiles": "Nc1cc(C(=O)[O-])[nH+]c2ccc(F)cc12", "properties": {"plogp": {"source": -2.98, "target": -0.92, "change": 2.06}, "qed": {"source": 0.7, "target": 0.86, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.62, "target": 0.96, "change": 0.34}, "mutagenicity": {"so... | bbbp+plogp+qed | Nc1cc(C(=O)[O-])[nH+]c2ccc(F)cc12 | CCCNC(=O)c1cc(N)c2cc(F)ccc2[nH+]1 | {
"plogp": {
"source": -2.98,
"target": -0.92,
"change": 2.06
},
"qed": {
"source": 0.7,
"target": 0.86,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.62,
"target": 0.96,
"change": 0.34
},
"mutagenicity": {
... | 2 | train | seen | CCCNC(=O)c1cc(N)c2cc(F)ccc2[nH+]1 | bbbp+plogp+qed |
mumoinstruct:train:d473ecddd50f3a68 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(C=NNC(=O)C(=O)NCc2ccncc2)c(C)n1-c1cccc(Cl)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> Cc1cc(C=NNC(=O)CC(C)C)c(C)n1-c1cccc(Cl)c1 </SMILES> | {"source_smiles": "Cc1cc(C=NNC(=O)C(=O)NCc2ccncc2)c(C)n1-c1cccc(Cl)c1", "properties": {"plogp": {"source": 1.32, "target": 2.39, "change": 1.07}, "qed": {"source": 0.39, "target": 0.65, "change": 0.26}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.59, "target": 0.92, "change": 0.33}, "mut... | bbbp+plogp+qed | Cc1cc(C=NNC(=O)C(=O)NCc2ccncc2)c(C)n1-c1cccc(Cl)c1 | Cc1cc(C=NNC(=O)CC(C)C)c(C)n1-c1cccc(Cl)c1 | {
"plogp": {
"source": 1.32,
"target": 2.39,
"change": 1.07
},
"qed": {
"source": 0.39,
"target": 0.65,
"change": 0.26
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.59,
"target": 0.92,
"change": 0.33
},
"mutagenicity": {
... | 5 | train | seen | Cc1cc(C=NNC(=O)CC(C)C)c(C)n1-c1cccc(Cl)c1 | bbbp+plogp+qed |
mumoinstruct:train:96d19fd616d9dc32 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(Cc1ccc(C(F)(F)F)cc1)NC(=O)NC1CCC([NH+](C)C)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> CC(Cc1ccc(C(F)(F)F)cc1)NC(=O)NC1CCCC1 </SMILES> | {"source_smiles": "CC(Cc1ccc(C(F)(F)F)cc1)NC(=O)NC1CCC([NH+](C)C)C1", "properties": {"plogp": {"source": -1.28, "target": 1.9, "change": 3.18}, "qed": {"source": 0.74, "target": 0.87, "change": 0.13}, "drd2": {"source": 0.04, "target": 0.01, "change": -0.03}, "bbbp": {"source": 0.74, "target": 0.99, "change": 0.25}, "m... | bbbp+plogp+qed | CC(Cc1ccc(C(F)(F)F)cc1)NC(=O)NC1CCC([NH+](C)C)C1 | CC(Cc1ccc(C(F)(F)F)cc1)NC(=O)NC1CCCC1 | {
"plogp": {
"source": -1.28,
"target": 1.9,
"change": 3.18
},
"qed": {
"source": 0.74,
"target": 0.87,
"change": 0.13
},
"drd2": {
"source": 0.04,
"target": 0.01,
"change": -0.03
},
"bbbp": {
"source": 0.74,
"target": 0.99,
"change": 0.25
},
"mutagenici... | 1 | train | seen | CC(Cc1ccc(C(F)(F)F)cc1)NC(=O)NC1CCCC1 | bbbp+plogp+qed |
mumoinstruct:train:76bd2abc5e97e26d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(C)n(Cc2ccc(C(=O)NN)cn2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should onl... | <SMILES> Cc1cc(C)n(Cc2ccc(C(=O)N3CCC(C)CC3)cn2)n1 </SMILES> | {"source_smiles": "Cc1cc(C)n(Cc2ccc(C(=O)NN)cn2)n1", "properties": {"plogp": {"source": -0.23, "target": 1.42, "change": 1.65}, "qed": {"source": 0.47, "target": 0.88, "change": 0.41}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.69, "target": 0.97, "change": 0.28}, "mutagenicity": {"sour... | bbbp+plogp+qed | Cc1cc(C)n(Cc2ccc(C(=O)NN)cn2)n1 | Cc1cc(C)n(Cc2ccc(C(=O)N3CCC(C)CC3)cn2)n1 | {
"plogp": {
"source": -0.23,
"target": 1.42,
"change": 1.65
},
"qed": {
"source": 0.47,
"target": 0.88,
"change": 0.41
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.69,
"target": 0.97,
"change": 0.28
},
"mutagenicity": {
... | 2 | train | seen | Cc1cc(C)n(Cc2ccc(C(=O)N3CCC(C)CC3)cn2)n1 | bbbp+plogp+qed |
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