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:ff30076c3f5bcfcf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(C(=O)NC2CCSc3ccccc32)cc1S(=O)(=O)N1CCOCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> COc1ccc(C(=O)NC2CCSc3ccccc32)cc1F </SMILES> | {"source_smiles": "COc1ccc(C(=O)NC2CCSc3ccccc32)cc1S(=O)(=O)N1CCOCC1", "properties": {"plogp": {"source": 0.66, "target": 1.77, "change": 1.11}, "qed": {"source": 0.76, "target": 0.94, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.4, "target": 0.98, "change": 0.58}, "mutag... | bbbp+plogp+qed | COc1ccc(C(=O)NC2CCSc3ccccc32)cc1S(=O)(=O)N1CCOCC1 | COc1ccc(C(=O)NC2CCSc3ccccc32)cc1F | {
"plogp": {
"source": 0.66,
"target": 1.77,
"change": 1.11
},
"qed": {
"source": 0.76,
"target": 0.94,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.4,
"target": 0.98,
"change": 0.58
},
"mutagenicity": {
... | 2 | val | seen | COc1ccc(C(=O)NC2CCSc3ccccc32)cc1F | bbbp+plogp+qed |
mumoinstruct:train:22507d29e7897149 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(OC3CCN(C(=O)CO)CC3)cc2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> COc1ccc(N2CC(CNC(C)=O)OC2=O)cc1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(OC3CCN(C(=O)CO)CC3)cc2)C(=O)O1", "properties": {"plogp": {"source": -0.99, "target": 0.02, "change": 1.01}, "qed": {"source": 0.73, "target": 0.89, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.51, "target": 0.95, "change": 0.44}, "mut... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(OC3CCN(C(=O)CO)CC3)cc2)C(=O)O1 | COc1ccc(N2CC(CNC(C)=O)OC2=O)cc1 | {
"plogp": {
"source": -0.99,
"target": 0.02,
"change": 1.01
},
"qed": {
"source": 0.73,
"target": 0.89,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.51,
"target": 0.95,
"change": 0.44
},
"mutagenicity": {
... | 1 | val | seen | COc1ccc(N2CC(CNC(C)=O)OC2=O)cc1 | bbbp+plogp+qed |
mumoinstruct:train:8905b7fda0c59a65 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1nnc(NC(=O)NCc2cccc(C[NH+](C)C)c2)s1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> CCc1nnc(NC(=O)NCc2cccc(C(C)(C)C)c2)s1 </SMILES> | {"source_smiles": "CCc1nnc(NC(=O)NCc2cccc(C[NH+](C)C)c2)s1", "properties": {"plogp": {"source": -0.8, "target": 2.14, "change": 2.94}, "qed": {"source": 0.75, "target": 0.9, "change": 0.15}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.5, "target": 0.94, "change": 0.44}, "mutagenicity"... | bbbp+plogp+qed | CCc1nnc(NC(=O)NCc2cccc(C[NH+](C)C)c2)s1 | CCc1nnc(NC(=O)NCc2cccc(C(C)(C)C)c2)s1 | {
"plogp": {
"source": -0.8,
"target": 2.14,
"change": 2.94
},
"qed": {
"source": 0.75,
"target": 0.9,
"change": 0.15
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.5,
"target": 0.94,
"change": 0.44
},
"mutagenicity": ... | 0 | val | seen | CCc1nnc(NC(=O)NCc2cccc(C(C)(C)C)c2)s1 | bbbp+plogp+qed |
mumoinstruct:train:f2ca506a85629a8c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COCc1cc(CNC(=O)C2CCC(=O)N(Cc3cccc(OC)c3)C2)[nH]n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> COc1cccc(CN2CC(C(=O)NCc3ccc(C)c(F)c3)CCC2=O)c1 </SMILES> | {"source_smiles": "COCc1cc(CNC(=O)C2CCC(=O)N(Cc3cccc(OC)c3)C2)[nH]n1", "properties": {"plogp": {"source": -0.28, "target": 1.33, "change": 1.61}, "qed": {"source": 0.72, "target": 0.83, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.66, "target": 0.95, "change": 0.29}, "mut... | bbbp+plogp+qed | COCc1cc(CNC(=O)C2CCC(=O)N(Cc3cccc(OC)c3)C2)[nH]n1 | COc1cccc(CN2CC(C(=O)NCc3ccc(C)c(F)c3)CCC2=O)c1 | {
"plogp": {
"source": -0.28,
"target": 1.33,
"change": 1.61
},
"qed": {
"source": 0.72,
"target": 0.83,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.66,
"target": 0.95,
"change": 0.29
},
"mutagenicity": {
... | 1 | val | seen | COc1cccc(CN2CC(C(=O)NCc3ccc(C)c(F)c3)CCC2=O)c1 | bbbp+plogp+qed |
mumoinstruct:train:c87fca2281ce0894 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C([O-])C1CC[NH+](c2nc[nH+]c3c2CCCCC3)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> Cc1cccc(NC(=O)C2CC[NH+](c3nc[nH+]c4c3CCCCC4)C2)c1 </SMILES> | {"source_smiles": "O=C([O-])C1CC[NH+](c2nc[nH+]c3c2CCCCC3)C1", "properties": {"plogp": {"source": -9.47, "target": -5.88, "change": 3.59}, "qed": {"source": 0.66, "target": 0.83, "change": 0.17}, "drd2": {"source": 0.02, "target": 0.01, "change": -0.01}, "bbbp": {"source": 0.4, "target": 0.67, "change": 0.27}, "mutagen... | bbbp+plogp+qed | O=C([O-])C1CC[NH+](c2nc[nH+]c3c2CCCCC3)C1 | Cc1cccc(NC(=O)C2CC[NH+](c3nc[nH+]c4c3CCCCC4)C2)c1 | {
"plogp": {
"source": -9.47,
"target": -5.88,
"change": 3.59
},
"qed": {
"source": 0.66,
"target": 0.83,
"change": 0.17
},
"drd2": {
"source": 0.02,
"target": 0.01,
"change": -0.01
},
"bbbp": {
"source": 0.4,
"target": 0.67,
"change": 0.27
},
"mutagenic... | 4 | val | seen | Cc1cccc(NC(=O)C2CC[NH+](c3nc[nH+]c4c3CCCCC4)C2)c1 | bbbp+plogp+qed |
mumoinstruct:train:8d54c0a5a4fc1bcc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(SCc1ccccc1)C(=O)Nc1ccc(OC2CC[NH+](C)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> COc1ccc(NC(=O)C(C)SCc2ccccc2)cc1 </SMILES> | {"source_smiles": "CC(SCc1ccccc1)C(=O)Nc1ccc(OC2CC[NH+](C)CC2)cc1", "properties": {"plogp": {"source": 0.13, "target": 2.4, "change": 2.27}, "qed": {"source": 0.77, "target": 0.88, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.48, "target": 0.86, "change": 0.38}, "mutageni... | bbbp+plogp+qed | CC(SCc1ccccc1)C(=O)Nc1ccc(OC2CC[NH+](C)CC2)cc1 | COc1ccc(NC(=O)C(C)SCc2ccccc2)cc1 | {
"plogp": {
"source": 0.13,
"target": 2.4,
"change": 2.27
},
"qed": {
"source": 0.77,
"target": 0.88,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.48,
"target": 0.86,
"change": 0.38
},
"mutagenicity": {
... | 2 | val | seen | COc1ccc(NC(=O)C(C)SCc2ccccc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:50622d8e5dc9fb65 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(C(CO)Cn1ccnc1)N1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and incre... | <SMILES> CN1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 </SMILES> | {"source_smiles": "O=C(C(CO)Cn1ccnc1)N1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1", "properties": {"plogp": {"source": -1.1, "target": 0.04, "change": 1.14}, "qed": {"source": 0.45, "target": 0.78, "change": 0.33}, "drd2": {"source": 0.02, "target": 0.55, "change": 0.53}, "bbbp": {"source": 0.45, "target": 0.97, "chan... | bbbp+plogp+qed | O=C(C(CO)Cn1ccnc1)N1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 | CN1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 | {
"plogp": {
"source": -1.1,
"target": 0.04,
"change": 1.14
},
"qed": {
"source": 0.45,
"target": 0.78,
"change": 0.33
},
"drd2": {
"source": 0.02,
"target": 0.55,
"change": 0.53
},
"bbbp": {
"source": 0.45,
"target": 0.97,
"change": 0.52
},
"mutagenicit... | 2 | val | seen | CN1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 | bbbp+plogp+qed |
mumoinstruct:train:d9b2f5d5a0d51a80 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(COS(N)(=O)=O)C4)n3)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and in... | <SMILES> CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(F)C4)n3)cc2)CC1 </SMILES> | {"source_smiles": "CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(COS(N)(=O)=O)C4)n3)cc2)CC1", "properties": {"plogp": {"source": -1.29, "target": -0.0, "change": 1.29}, "qed": {"source": 0.51, "target": 0.65, "change": 0.14}, "drd2": {"source": 0.05, "target": 0.34, "change": 0.29}, "bbbp": {"source": 0.61, "target": 0.81, "... | bbbp+plogp+qed | CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(COS(N)(=O)=O)C4)n3)cc2)CC1 | CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(F)C4)n3)cc2)CC1 | {
"plogp": {
"source": -1.29,
"target": 0,
"change": 1.29
},
"qed": {
"source": 0.51,
"target": 0.65,
"change": 0.14
},
"drd2": {
"source": 0.05,
"target": 0.34,
"change": 0.29
},
"bbbp": {
"source": 0.61,
"target": 0.81,
"change": 0.2
},
"mutagenicity":... | 5 | val | seen | CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(F)C4)n3)cc2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:039a051b4fd2105a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> Cc1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)c1 </SMILES> | {"source_smiles": "CN(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)c1", "properties": {"plogp": {"source": 0.64, "target": 1.68, "change": 1.04}, "qed": {"source": 0.71, "target": 0.87, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.75, "target": 0.97, "change": 0.22}, "... | bbbp+plogp+qed | CN(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)c1 | Cc1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)c1 | {
"plogp": {
"source": 0.64,
"target": 1.68,
"change": 1.04
},
"qed": {
"source": 0.71,
"target": 0.87,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.75,
"target": 0.97,
"change": 0.22
},
"mutagenicity": {
... | 2 | val | seen | Cc1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)c1 | bbbp+plogp+qed |
mumoinstruct:train:dfdaab499ac1144c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+]1CCN(c2ncc(C[NH+]3CCCCC3C(=O)N3CCOCC3)cn2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CC(C)(C)n1cc(C[NH+]2CCCCC2C(=O)N2CCOCC2)cn1 </SMILES> | {"source_smiles": "C[NH+]1CCN(c2ncc(C[NH+]3CCCCC3C(=O)N3CCOCC3)cn2)CC1", "properties": {"plogp": {"source": -5.6, "target": -2.91, "change": 2.69}, "qed": {"source": 0.6, "target": 0.87, "change": 0.27}, "drd2": {"source": 0.02, "target": 0.01, "change": -0.01}, "bbbp": {"source": 0.4, "target": 0.8, "change": 0.4}, "m... | bbbp+plogp+qed | C[NH+]1CCN(c2ncc(C[NH+]3CCCCC3C(=O)N3CCOCC3)cn2)CC1 | CC(C)(C)n1cc(C[NH+]2CCCCC2C(=O)N2CCOCC2)cn1 | {
"plogp": {
"source": -5.6,
"target": -2.91,
"change": 2.69
},
"qed": {
"source": 0.6,
"target": 0.87,
"change": 0.27
},
"drd2": {
"source": 0.02,
"target": 0.01,
"change": -0.01
},
"bbbp": {
"source": 0.4,
"target": 0.8,
"change": 0.4
},
"mutagenicity"... | 0 | val | seen | CC(C)(C)n1cc(C[NH+]2CCCCC2C(=O)N2CCOCC2)cn1 | bbbp+plogp+qed |
mumoinstruct:train:c5190dc0529bd68a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)CC(=O)Nc1ccc(NC(=O)Nc2nccs2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> CC(C)(C)C(=O)Nc1ccc(NC(=O)Nc2nccs2)cc1 </SMILES> | {"source_smiles": "C[NH+](C)CC(=O)Nc1ccc(NC(=O)Nc2nccs2)cc1", "properties": {"plogp": {"source": -0.71, "target": 2.31, "change": 3.02}, "qed": {"source": 0.66, "target": 0.81, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.41, "target": 0.8, "change": 0.39}, "mutagenicity"... | bbbp+plogp+qed | C[NH+](C)CC(=O)Nc1ccc(NC(=O)Nc2nccs2)cc1 | CC(C)(C)C(=O)Nc1ccc(NC(=O)Nc2nccs2)cc1 | {
"plogp": {
"source": -0.71,
"target": 2.31,
"change": 3.02
},
"qed": {
"source": 0.66,
"target": 0.81,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.41,
"target": 0.8,
"change": 0.39
},
"mutagenicity": {
... | 1 | val | seen | CC(C)(C)C(=O)Nc1ccc(NC(=O)Nc2nccs2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:64cb9a09578c3061 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COCC(NC(=O)C1CCCC[NH+]1Cc1cccnc1)C(N)=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> O=C(NCC1CCC1)C1CCCC[NH+]1Cc1cccnc1 </SMILES> | {"source_smiles": "COCC(NC(=O)C1CCCC[NH+]1Cc1cccnc1)C(N)=O", "properties": {"plogp": {"source": -4.19, "target": -2.24, "change": 1.95}, "qed": {"source": 0.58, "target": 0.85, "change": 0.27}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.58, "target": 0.86, "change": 0.28}, "mutagenici... | bbbp+plogp+qed | COCC(NC(=O)C1CCCC[NH+]1Cc1cccnc1)C(N)=O | O=C(NCC1CCC1)C1CCCC[NH+]1Cc1cccnc1 | {
"plogp": {
"source": -4.19,
"target": -2.24,
"change": 1.95
},
"qed": {
"source": 0.58,
"target": 0.85,
"change": 0.27
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.58,
"target": 0.86,
"change": 0.28
},
"mutagenicity... | 5 | val | seen | O=C(NCC1CCC1)C1CCCC[NH+]1Cc1cccnc1 | bbbp+plogp+qed |
mumoinstruct:train:43ed8043db163c0c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(CC(=O)NCCO)c4ccccc43)CC2)C(C)C)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and inc... | <SMILES> COc1ccc(C)c(OC(CCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)C(C)C)c1 </SMILES> | {"source_smiles": "COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(CC(=O)NCCO)c4ccccc43)CC2)C(C)C)c1", "properties": {"plogp": {"source": 0.63, "target": 1.9, "change": 1.27}, "qed": {"source": 0.37, "target": 0.55, "change": 0.18}, "drd2": {"source": 0.06, "target": 0.7, "change": 0.64}, "bbbp": {"source": 0.39, "target": 0.82, "chan... | bbbp+plogp+qed | COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(CC(=O)NCCO)c4ccccc43)CC2)C(C)C)c1 | COc1ccc(C)c(OC(CCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)C(C)C)c1 | {
"plogp": {
"source": 0.63,
"target": 1.9,
"change": 1.27
},
"qed": {
"source": 0.37,
"target": 0.55,
"change": 0.18
},
"drd2": {
"source": 0.06,
"target": 0.7,
"change": 0.64
},
"bbbp": {
"source": 0.39,
"target": 0.82,
"change": 0.43
},
"mutagenicity"... | 4 | val | seen | COc1ccc(C)c(OC(CCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)C(C)C)c1 | bbbp+plogp+qed |
mumoinstruct:train:965c8cf2f3184e6d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(OC)c(S(=O)(=O)NC2CC[NH+](Cc3ccccc3C)CC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> COc1ccc(OC)c(S(=O)(=O)NC2CC2)c1 </SMILES> | {"source_smiles": "COc1ccc(OC)c(S(=O)(=O)NC2CC[NH+](Cc3ccccc3C)CC2)c1", "properties": {"plogp": {"source": -0.59, "target": 0.74, "change": 1.33}, "qed": {"source": 0.73, "target": 0.86, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.33, "target": 0.9, "change": 0.57}, "... | bbbp+plogp+qed | COc1ccc(OC)c(S(=O)(=O)NC2CC[NH+](Cc3ccccc3C)CC2)c1 | COc1ccc(OC)c(S(=O)(=O)NC2CC2)c1 | {
"plogp": {
"source": -0.59,
"target": 0.74,
"change": 1.33
},
"qed": {
"source": 0.73,
"target": 0.86,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.33,
"target": 0.9,
"change": 0.57
},
"mutagenicity"... | 2 | val | seen | COc1ccc(OC)c(S(=O)(=O)NC2CC2)c1 | bbbp+plogp+qed |
mumoinstruct:train:6bac41e7a7516889 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(Cl)cc1C(=O)NCCc1ccc(CC(C)C(=O)O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> COc1ccc(Cl)cc1C(=O)NCCc1ccc(C(F)(F)F)cc1 </SMILES> | {"source_smiles": "COc1ccc(Cl)cc1C(=O)NCCc1ccc(CC(C)C(=O)O)cc1", "properties": {"plogp": {"source": 1.82, "target": 2.98, "change": 1.16}, "qed": {"source": 0.74, "target": 0.86, "change": 0.12}, "drd2": {"source": 0.03, "target": 0.02, "change": -0.01}, "bbbp": {"source": 0.36, "target": 0.96, "change": 0.6}, "mutagen... | bbbp+plogp+qed | COc1ccc(Cl)cc1C(=O)NCCc1ccc(CC(C)C(=O)O)cc1 | COc1ccc(Cl)cc1C(=O)NCCc1ccc(C(F)(F)F)cc1 | {
"plogp": {
"source": 1.82,
"target": 2.98,
"change": 1.16
},
"qed": {
"source": 0.74,
"target": 0.86,
"change": 0.12
},
"drd2": {
"source": 0.03,
"target": 0.02,
"change": -0.01
},
"bbbp": {
"source": 0.36,
"target": 0.96,
"change": 0.6
},
"mutagenicit... | 4 | val | seen | COc1ccc(Cl)cc1C(=O)NCCc1ccc(C(F)(F)F)cc1 | bbbp+plogp+qed |
mumoinstruct:train:eb30b50918485dde | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C[NH+]1CCCC1)NC1=[NH+]C(C(C)C)CS1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> CC(CSC1CCCC1)NC1=[NH+]C(C(C)C)CS1 </SMILES> | {"source_smiles": "CC(C[NH+]1CCCC1)NC1=[NH+]C(C(C)C)CS1", "properties": {"plogp": {"source": -6.15, "target": -2.32, "change": 3.83}, "qed": {"source": 0.59, "target": 0.81, "change": 0.22}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.18, "target": 0.89, "change": 0.71}, "mutagenicity... | bbbp+plogp+qed | CC(C[NH+]1CCCC1)NC1=[NH+]C(C(C)C)CS1 | CC(CSC1CCCC1)NC1=[NH+]C(C(C)C)CS1 | {
"plogp": {
"source": -6.15,
"target": -2.32,
"change": 3.83
},
"qed": {
"source": 0.59,
"target": 0.81,
"change": 0.22
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.18,
"target": 0.89,
"change": 0.71
},
"mutagenicit... | 0 | val | seen | CC(CSC1CCCC1)NC1=[NH+]C(C(C)C)CS1 | bbbp+plogp+qed |
mumoinstruct:train:1f702f2d9adaecd7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc2nc(N3CCC(C(N)=O)CC3)c(C=C3SC(=S)N(CC(=O)[O-])C3=O)c(=O)n2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and in... | <SMILES> CCN1C(=O)C(=Cc2c(N3CCC(C(N)=O)CC3)nc3ccc(C)cn3c2=O)SC1=S </SMILES> | {"source_smiles": "Cc1ccc2nc(N3CCC(C(N)=O)CC3)c(C=C3SC(=S)N(CC(=O)[O-])C3=O)c(=O)n2c1", "properties": {"plogp": {"source": -1.81, "target": 0.18, "change": 1.99}, "qed": {"source": 0.44, "target": 0.55, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.68, "target": 0.89, "cha... | bbbp+plogp+qed | Cc1ccc2nc(N3CCC(C(N)=O)CC3)c(C=C3SC(=S)N(CC(=O)[O-])C3=O)c(=O)n2c1 | CCN1C(=O)C(=Cc2c(N3CCC(C(N)=O)CC3)nc3ccc(C)cn3c2=O)SC1=S | {
"plogp": {
"source": -1.81,
"target": 0.18,
"change": 1.99
},
"qed": {
"source": 0.44,
"target": 0.55,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.68,
"target": 0.89,
"change": 0.21
},
"mutagenicity": {
... | 4 | val | seen | CCN1C(=O)C(=Cc2c(N3CCC(C(N)=O)CC3)nc3ccc(C)cn3c2=O)SC1=S | bbbp+plogp+qed |
mumoinstruct:train:72a4ade5912e87ca | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)Cc1ccc(C(C)C(=O)NC(CO)C(=O)O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> CNC(=O)C(C)c1ccc(CC(C)C)cc1 </SMILES> | {"source_smiles": "CC(C)Cc1ccc(C(C)C(=O)NC(CO)C(=O)O)cc1", "properties": {"plogp": {"source": -0.04, "target": 1.23, "change": 1.27}, "qed": {"source": 0.71, "target": 0.83, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.27, "target": 0.96, "change": 0.69}, "mutagenicity": ... | bbbp+plogp+qed | CC(C)Cc1ccc(C(C)C(=O)NC(CO)C(=O)O)cc1 | CNC(=O)C(C)c1ccc(CC(C)C)cc1 | {
"plogp": {
"source": -0.04,
"target": 1.23,
"change": 1.27
},
"qed": {
"source": 0.71,
"target": 0.83,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.27,
"target": 0.96,
"change": 0.69
},
"mutagenicity": {
... | 5 | val | seen | CNC(=O)C(C)c1ccc(CC(C)C)cc1 | bbbp+plogp+qed |
mumoinstruct:train:dd1f18e71508d272 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(Nc1nccc(N2C(=O)OCC2C(C)C)n1)c1cn2ncsc2n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> CC(Nc1nccc(N2C(=O)OCC2C(C)C)n1)c1ccccc1 </SMILES> | {"source_smiles": "CC(Nc1nccc(N2C(=O)OCC2C(C)C)n1)c1cn2ncsc2n1", "properties": {"plogp": {"source": -0.87, "target": 0.79, "change": 1.66}, "qed": {"source": 0.73, "target": 0.91, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.63, "target": 0.85, "change": 0.22}, "mutagenic... | bbbp+plogp+qed | CC(Nc1nccc(N2C(=O)OCC2C(C)C)n1)c1cn2ncsc2n1 | CC(Nc1nccc(N2C(=O)OCC2C(C)C)n1)c1ccccc1 | {
"plogp": {
"source": -0.87,
"target": 0.79,
"change": 1.66
},
"qed": {
"source": 0.73,
"target": 0.91,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.63,
"target": 0.85,
"change": 0.22
},
"mutagenicity": {
... | 5 | val | seen | CC(Nc1nccc(N2C(=O)OCC2C(C)C)n1)c1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:9cb1fa7e36755290 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1noc(CC)c1CNC(=O)c1ccc(N2CC[NH+](CC)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> CCc1noc(CC)c1CNC(=O)c1ccc(Cl)cc1 </SMILES> | {"source_smiles": "CCc1noc(CC)c1CNC(=O)c1ccc(N2CC[NH+](CC)CC2)cc1", "properties": {"plogp": {"source": -1.03, "target": 1.76, "change": 2.79}, "qed": {"source": 0.77, "target": 0.92, "change": 0.15}, "drd2": {"source": 0.03, "target": 0.01, "change": -0.02}, "bbbp": {"source": 0.33, "target": 0.95, "change": 0.62}, "mu... | bbbp+plogp+qed | CCc1noc(CC)c1CNC(=O)c1ccc(N2CC[NH+](CC)CC2)cc1 | CCc1noc(CC)c1CNC(=O)c1ccc(Cl)cc1 | {
"plogp": {
"source": -1.03,
"target": 1.76,
"change": 2.79
},
"qed": {
"source": 0.77,
"target": 0.92,
"change": 0.15
},
"drd2": {
"source": 0.03,
"target": 0.01,
"change": -0.02
},
"bbbp": {
"source": 0.33,
"target": 0.95,
"change": 0.62
},
"mutagenic... | 4 | val | seen | CCc1noc(CC)c1CNC(=O)c1ccc(Cl)cc1 | bbbp+plogp+qed |
mumoinstruct:train:0337a2567599210d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C([O-])CC1C[NH+](C2CCOC3(CCOC3)C2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> CCCNC(=O)CC1C[NH+](C2CCOC3(CCOC3)C2)C1 </SMILES> | {"source_smiles": "O=C([O-])CC1C[NH+](C2CCOC3(CCOC3)C2)C1", "properties": {"plogp": {"source": -6.3, "target": -4.09, "change": 2.21}, "qed": {"source": 0.63, "target": 0.74, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.23, "target": 0.47, "change": 0.24}, "mutagenicity":... | bbbp+plogp+qed | O=C([O-])CC1C[NH+](C2CCOC3(CCOC3)C2)C1 | CCCNC(=O)CC1C[NH+](C2CCOC3(CCOC3)C2)C1 | {
"plogp": {
"source": -6.3,
"target": -4.09,
"change": 2.21
},
"qed": {
"source": 0.63,
"target": 0.74,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.23,
"target": 0.47,
"change": 0.24
},
"mutagenicity": {
... | 5 | val | seen | CCCNC(=O)CC1C[NH+](C2CCOC3(CCOC3)C2)C1 | bbbp+plogp+qed |
mumoinstruct:train:faa6f8bc9a5361d7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(CCO)CNC(=O)C1CCCN1C(=O)c1ccccc1O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should... | <SMILES> O=C(NCC1CCC1)C1CCCN1C(=O)c1ccccc1O </SMILES> | {"source_smiles": "CC(CCO)CNC(=O)C1CCCN1C(=O)c1ccccc1O", "properties": {"plogp": {"source": -0.54, "target": 0.52, "change": 1.06}, "qed": {"source": 0.73, "target": 0.89, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.46, "target": 0.93, "change": 0.47}, "mutagenicity": {"... | bbbp+plogp+qed | CC(CCO)CNC(=O)C1CCCN1C(=O)c1ccccc1O | O=C(NCC1CCC1)C1CCCN1C(=O)c1ccccc1O | {
"plogp": {
"source": -0.54,
"target": 0.52,
"change": 1.06
},
"qed": {
"source": 0.73,
"target": 0.89,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.46,
"target": 0.93,
"change": 0.47
},
"mutagenicity": {
... | 2 | val | seen | O=C(NCC1CCC1)C1CCCN1C(=O)c1ccccc1O | bbbp+plogp+qed |
mumoinstruct:train:ca09707b373af062 | 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> CC(=O)Nc1cccc(NC(=O)CCc2ccccc2)c1 </SMILES> | {"source_smiles": "C[NH+](C)CC(=O)Nc1cccc(NC(=O)CCc2ccccc2)c1", "properties": {"plogp": {"source": 0.07, "target": 2.56, "change": 2.49}, "qed": {"source": 0.72, "target": 0.88, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.65, "target": 0.96, "change": 0.31}, "mutagenicit... | bbbp+plogp+qed | C[NH+](C)CC(=O)Nc1cccc(NC(=O)CCc2ccccc2)c1 | CC(=O)Nc1cccc(NC(=O)CCc2ccccc2)c1 | {
"plogp": {
"source": 0.07,
"target": 2.56,
"change": 2.49
},
"qed": {
"source": 0.72,
"target": 0.88,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.65,
"target": 0.96,
"change": 0.31
},
"mutagenicity": {
... | 2 | val | seen | CC(=O)Nc1cccc(NC(=O)CCc2ccccc2)c1 | bbbp+plogp+qed |
mumoinstruct:train:0f3dfc5279746dc7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1c(=O)n(CC(=O)NC2CC[NH+]3CCCCC23)c2ccccc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CCn1c(=O)n(CC(=O)NC2CCCCC2)c2ccccc21 </SMILES> | {"source_smiles": "CCn1c(=O)n(CC(=O)NC2CC[NH+]3CCCCC23)c2ccccc21", "properties": {"plogp": {"source": -2.98, "target": 1.29, "change": 4.27}, "qed": {"source": 0.83, "target": 0.94, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.39, "target": 0.97, "change": 0.58}, "mutagen... | bbbp+plogp+qed | CCn1c(=O)n(CC(=O)NC2CC[NH+]3CCCCC23)c2ccccc21 | CCn1c(=O)n(CC(=O)NC2CCCCC2)c2ccccc21 | {
"plogp": {
"source": -2.98,
"target": 1.29,
"change": 4.27
},
"qed": {
"source": 0.83,
"target": 0.94,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.39,
"target": 0.97,
"change": 0.58
},
"mutagenicity": {
... | 0 | val | seen | CCn1c(=O)n(CC(=O)NC2CCCCC2)c2ccccc21 | bbbp+plogp+qed |
mumoinstruct:train:f27eaf802f698639 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(C(N)=O)cc1NC(=O)N1CCC2CCC(C1)[NH+]2C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> Cc1ccc(C(N)=O)cc1NC(=O)N1CCCCCC1 </SMILES> | {"source_smiles": "Cc1ccc(C(N)=O)cc1NC(=O)N1CCC2CCC(C1)[NH+]2C", "properties": {"plogp": {"source": -6.93, "target": -1.78, "change": 5.15}, "qed": {"source": 0.74, "target": 0.87, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.53, "target": 0.98, "change": 0.45}, "mutageni... | bbbp+plogp+qed | Cc1ccc(C(N)=O)cc1NC(=O)N1CCC2CCC(C1)[NH+]2C | Cc1ccc(C(N)=O)cc1NC(=O)N1CCCCCC1 | {
"plogp": {
"source": -6.93,
"target": -1.78,
"change": 5.15
},
"qed": {
"source": 0.74,
"target": 0.87,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.53,
"target": 0.98,
"change": 0.45
},
"mutagenicity": {
... | 2 | val | seen | Cc1ccc(C(N)=O)cc1NC(=O)N1CCCCCC1 | bbbp+plogp+qed |
mumoinstruct:train:bfb13adcad10ffc9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)C1CCC(NC(=O)c2cc(S(N)(=O)=O)ccc2Br)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> C[NH+](C)C1CCC(NC(=O)c2ccccc2Br)C1 </SMILES> | {"source_smiles": "C[NH+](C)C1CCC(NC(=O)c2cc(S(N)(=O)=O)ccc2Br)C1", "properties": {"plogp": {"source": -2.67, "target": -1.62, "change": 1.05}, "qed": {"source": 0.67, "target": 0.87, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.24, "target": 0.74, "change": 0.5}, "mutagen... | bbbp+plogp+qed | C[NH+](C)C1CCC(NC(=O)c2cc(S(N)(=O)=O)ccc2Br)C1 | C[NH+](C)C1CCC(NC(=O)c2ccccc2Br)C1 | {
"plogp": {
"source": -2.67,
"target": -1.62,
"change": 1.05
},
"qed": {
"source": 0.67,
"target": 0.87,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.24,
"target": 0.74,
"change": 0.5
},
"mutagenicity": {
... | 2 | val | seen | C[NH+](C)C1CCC(NC(=O)c2ccccc2Br)C1 | bbbp+plogp+qed |
mumoinstruct:train:63a9ee80d30f9abe | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Clc1ccc2c(N3CCCN(c4ccnc5cc(Cl)ccc45)CCN(c4ccnc5cc(Cl)ccc45)CCCNCC3)ccnc2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP... | <SMILES> Clc1ccc2c(N3CCNCCNCC3)ccnc2c1 </SMILES> | {"source_smiles": "Clc1ccc2c(N3CCCN(c4ccnc5cc(Cl)ccc45)CCN(c4ccnc5cc(Cl)ccc45)CCCNCC3)ccnc2c1", "properties": {"plogp": {"source": -23.8, "target": -10.32, "change": 13.48}, "qed": {"source": 0.2, "target": 0.84, "change": 0.64}, "drd2": {"source": 0.03, "target": 0.47, "change": 0.44}, "bbbp": {"source": 0.54, "target... | bbbp+plogp+qed | Clc1ccc2c(N3CCCN(c4ccnc5cc(Cl)ccc45)CCN(c4ccnc5cc(Cl)ccc45)CCCNCC3)ccnc2c1 | Clc1ccc2c(N3CCNCCNCC3)ccnc2c1 | {
"plogp": {
"source": -23.8,
"target": -10.32,
"change": 13.48
},
"qed": {
"source": 0.2,
"target": 0.84,
"change": 0.64
},
"drd2": {
"source": 0.03,
"target": 0.47,
"change": 0.44
},
"bbbp": {
"source": 0.54,
"target": 0.93,
"change": 0.39
},
"mutageni... | 1 | val | seen | Clc1ccc2c(N3CCNCCNCC3)ccnc2c1 | bbbp+plogp+qed |
mumoinstruct:train:ceac50e02a48618d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1nsc(N(C)C(=O)c2ccc(=O)n(C)n2)c1C(=O)[O-] </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> Cc1nsc(N(C)C(=O)c2ccc(=O)n(C)n2)c1Cl </SMILES> | {"source_smiles": "Cc1nsc(N(C)C(=O)c2ccc(=O)n(C)n2)c1C(=O)[O-]", "properties": {"plogp": {"source": -2.47, "target": -0.47, "change": 2.0}, "qed": {"source": 0.73, "target": 0.84, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.53, "target": 0.98, "change": 0.45}, "mutagenic... | bbbp+plogp+qed | Cc1nsc(N(C)C(=O)c2ccc(=O)n(C)n2)c1C(=O)[O-] | Cc1nsc(N(C)C(=O)c2ccc(=O)n(C)n2)c1Cl | {
"plogp": {
"source": -2.47,
"target": -0.47,
"change": 2
},
"qed": {
"source": 0.73,
"target": 0.84,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.53,
"target": 0.98,
"change": 0.45
},
"mutagenicity": {
... | 2 | val | seen | Cc1nsc(N(C)C(=O)c2ccc(=O)n(C)n2)c1Cl | bbbp+plogp+qed |
mumoinstruct:train:edf4ddc8949dd170 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)[NH+]1CCC(C(=O)NCC(O)c2cccc(C(F)(F)F)c2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> CC1CC(C(=O)NCC(O)c2cccc(C(F)(F)F)c2)CC(C)O1 </SMILES> | {"source_smiles": "CC(C)[NH+]1CCC(C(=O)NCC(O)c2cccc(C(F)(F)F)c2)CC1", "properties": {"plogp": {"source": -1.3, "target": 0.24, "change": 1.54}, "qed": {"source": 0.75, "target": 0.88, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.54, "target": 0.95, "change": 0.41}, "mu... | bbbp+plogp+qed | CC(C)[NH+]1CCC(C(=O)NCC(O)c2cccc(C(F)(F)F)c2)CC1 | CC1CC(C(=O)NCC(O)c2cccc(C(F)(F)F)c2)CC(C)O1 | {
"plogp": {
"source": -1.3,
"target": 0.24,
"change": 1.54
},
"qed": {
"source": 0.75,
"target": 0.88,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.54,
"target": 0.95,
"change": 0.41
},
"mutagenicity"... | 1 | val | seen | CC1CC(C(=O)NCC(O)c2cccc(C(F)(F)F)c2)CC(C)O1 | bbbp+plogp+qed |
mumoinstruct:train:a29acc5a9187da67 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)OCC[NH+]1CCC(NC(=O)NC2CCC([NH+](C)C)C2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CC(C)OCC[NH+]1CCC(NC(=O)NC2CCCC2)CC1 </SMILES> | {"source_smiles": "CC(C)OCC[NH+]1CCC(NC(=O)NC2CCC([NH+](C)C)C2)CC1", "properties": {"plogp": {"source": -5.0, "target": -1.72, "change": 3.28}, "qed": {"source": 0.47, "target": 0.68, "change": 0.21}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.47, "target": 0.75, "change": 0.28}, "mu... | bbbp+plogp+qed | CC(C)OCC[NH+]1CCC(NC(=O)NC2CCC([NH+](C)C)C2)CC1 | CC(C)OCC[NH+]1CCC(NC(=O)NC2CCCC2)CC1 | {
"plogp": {
"source": -5,
"target": -1.72,
"change": 3.28
},
"qed": {
"source": 0.47,
"target": 0.68,
"change": 0.21
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.47,
"target": 0.75,
"change": 0.28
},
"mutagenicity":... | 0 | val | seen | CC(C)OCC[NH+]1CCC(NC(=O)NC2CCCC2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:530b6a443eb716c2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCNC(C(=O)O)C3)c(F)cc2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCOCC3)c(F)cc2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cn(C2CC2)c2cc(N3CCNC(C(=O)O)C3)c(F)cc2c1=O", "properties": {"plogp": {"source": -0.89, "target": 0.68, "change": 1.57}, "qed": {"source": 0.73, "target": 0.93, "change": 0.2}, "drd2": {"source": 0.02, "target": 0.0, "change": -0.02}, "bbbp": {"source": 0.3, "target": 0.51, "change": 0.21}, "m... | bbbp+plogp+qed | O=C(O)c1cn(C2CC2)c2cc(N3CCNC(C(=O)O)C3)c(F)cc2c1=O | O=C(O)c1cn(C2CC2)c2cc(N3CCOCC3)c(F)cc2c1=O | {
"plogp": {
"source": -0.89,
"target": 0.68,
"change": 1.57
},
"qed": {
"source": 0.73,
"target": 0.93,
"change": 0.2
},
"drd2": {
"source": 0.02,
"target": 0,
"change": -0.02
},
"bbbp": {
"source": 0.3,
"target": 0.51,
"change": 0.21
},
"mutagenicity":... | 5 | val | seen | O=C(O)c1cn(C2CC2)c2cc(N3CCOCC3)c(F)cc2c1=O | bbbp+plogp+qed |
mumoinstruct:train:7ca4dd600346c1cd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(NC(=O)c2cncc(Br)c2)cc1S(N)(=O)=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> COc1ccc(NC(=O)c2cncc(Br)c2)cc1 </SMILES> | {"source_smiles": "COc1ccc(NC(=O)c2cncc(Br)c2)cc1S(N)(=O)=O", "properties": {"plogp": {"source": 0.86, "target": 2.26, "change": 1.4}, "qed": {"source": 0.83, "target": 0.95, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.68, "target": 0.9, "change": 0.22}, "mutagenicity": ... | bbbp+plogp+qed | COc1ccc(NC(=O)c2cncc(Br)c2)cc1S(N)(=O)=O | COc1ccc(NC(=O)c2cncc(Br)c2)cc1 | {
"plogp": {
"source": 0.86,
"target": 2.26,
"change": 1.4
},
"qed": {
"source": 0.83,
"target": 0.95,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.68,
"target": 0.9,
"change": 0.22
},
"mutagenicity": {
"... | 5 | val | seen | COc1ccc(NC(=O)c2cncc(Br)c2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:bf2b7d3b9ee8c13a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C([O-])CS(=O)(=O)NCc1ccc(N2CCOCC2)[nH+]c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> O=S(=O)(CCc1ccco1)NCc1ccc(N2CCOCC2)[nH+]c1 </SMILES> | {"source_smiles": "O=C([O-])CS(=O)(=O)NCc1ccc(N2CCOCC2)[nH+]c1", "properties": {"plogp": {"source": -4.27, "target": -1.56, "change": 2.71}, "qed": {"source": 0.62, "target": 0.79, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.4, "target": 0.62, "change": 0.22}, "mutagenic... | bbbp+plogp+qed | O=C([O-])CS(=O)(=O)NCc1ccc(N2CCOCC2)[nH+]c1 | O=S(=O)(CCc1ccco1)NCc1ccc(N2CCOCC2)[nH+]c1 | {
"plogp": {
"source": -4.27,
"target": -1.56,
"change": 2.71
},
"qed": {
"source": 0.62,
"target": 0.79,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.4,
"target": 0.62,
"change": 0.22
},
"mutagenicity": {
... | 5 | val | seen | O=S(=O)(CCc1ccco1)NCc1ccc(N2CCOCC2)[nH+]c1 | bbbp+plogp+qed |
mumoinstruct:train:26b53a5640e27ba8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)c1ccccc1NC(=O)C(C)[NH+](C)CCC(C)O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> CC(=O)c1ccccc1NC(=O)C(C)[NH+](C)Cc1ccccc1C </SMILES> | {"source_smiles": "CC(=O)c1ccccc1NC(=O)C(C)[NH+](C)CCC(C)O", "properties": {"plogp": {"source": -2.32, "target": -0.5, "change": 1.82}, "qed": {"source": 0.64, "target": 0.8, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.53, "target": 0.87, "change": 0.34}, "mutagenicity":... | bbbp+plogp+qed | CC(=O)c1ccccc1NC(=O)C(C)[NH+](C)CCC(C)O | CC(=O)c1ccccc1NC(=O)C(C)[NH+](C)Cc1ccccc1C | {
"plogp": {
"source": -2.32,
"target": -0.5,
"change": 1.82
},
"qed": {
"source": 0.64,
"target": 0.8,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.53,
"target": 0.87,
"change": 0.34
},
"mutagenicity": {
... | 4 | val | seen | CC(=O)c1ccccc1NC(=O)C(C)[NH+](C)Cc1ccccc1C | bbbp+plogp+qed |
mumoinstruct:train:21afb82f54cfa2aa | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1cc2cc(CNCCO)sc2s1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only ... | <SMILES> CC(C)CNCc1cc2cc(S(N)(=O)=O)sc2s1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1cc2cc(CNCCO)sc2s1", "properties": {"plogp": {"source": -0.95, "target": 0.3, "change": 1.25}, "qed": {"source": 0.71, "target": 0.89, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.6, "target": 0.9, "change": 0.3}, "mutagenicity": {"source": 0... | bbbp+plogp+qed | NS(=O)(=O)c1cc2cc(CNCCO)sc2s1 | CC(C)CNCc1cc2cc(S(N)(=O)=O)sc2s1 | {
"plogp": {
"source": -0.95,
"target": 0.3,
"change": 1.25
},
"qed": {
"source": 0.71,
"target": 0.89,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.6,
"target": 0.9,
"change": 0.3
},
"mutagenicity": {
"s... | 1 | val | seen | CC(C)CNCc1cc2cc(S(N)(=O)=O)sc2s1 | bbbp+plogp+qed |
mumoinstruct:train:ee4971f5454b68ea | 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> CC1CCCN(S(=O)(=O)c2ccc(Cl)s2)C1 </SMILES> | {"source_smiles": "O=S(=O)(c1ccc(Cl)s1)N1CCCN(S(=O)(=O)c2ccc(Cl)s2)CC1", "properties": {"plogp": {"source": -2.03, "target": 0.97, "change": 3.0}, "qed": {"source": 0.7, "target": 0.83, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.73, "target": 0.99, "change": 0.26}, "mut... | bbbp+plogp+qed | O=S(=O)(c1ccc(Cl)s1)N1CCCN(S(=O)(=O)c2ccc(Cl)s2)CC1 | CC1CCCN(S(=O)(=O)c2ccc(Cl)s2)C1 | {
"plogp": {
"source": -2.03,
"target": 0.97,
"change": 3
},
"qed": {
"source": 0.7,
"target": 0.83,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.73,
"target": 0.99,
"change": 0.26
},
"mutagenicity": {
"s... | 0 | val | seen | CC1CCCN(S(=O)(=O)c2ccc(Cl)s2)C1 | bbbp+plogp+qed |
mumoinstruct:train:ac48b69745b8c836 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C([O-])CC[NH+]1CCC(n2nccc2NC(=O)c2ccccc2Cl)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> O=C(Nc1ccnn1C1CCN(C2CCC2)CC1)c1ccccc1Cl </SMILES> | {"source_smiles": "O=C([O-])CC[NH+]1CCC(n2nccc2NC(=O)c2ccccc2Cl)CC1", "properties": {"plogp": {"source": -2.2, "target": 2.2, "change": 4.4}, "qed": {"source": 0.75, "target": 0.9, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.04, "change": 0.04}, "bbbp": {"source": 0.26, "target": 0.99, "change": 0.73}, "mutage... | bbbp+plogp+qed | O=C([O-])CC[NH+]1CCC(n2nccc2NC(=O)c2ccccc2Cl)CC1 | O=C(Nc1ccnn1C1CCN(C2CCC2)CC1)c1ccccc1Cl | {
"plogp": {
"source": -2.2,
"target": 2.2,
"change": 4.4
},
"qed": {
"source": 0.75,
"target": 0.9,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0.04,
"change": 0.04
},
"bbbp": {
"source": 0.26,
"target": 0.99,
"change": 0.73
},
"mutagenicity": {
... | 0 | val | seen | O=C(Nc1ccnn1C1CCN(C2CCC2)CC1)c1ccccc1Cl | bbbp+plogp+qed |
mumoinstruct:train:3dffc799e7eaf317 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1OC(=O)N2c3ccc(-c4ccc(C(=O)N(C)C)nc4)cc3OCC12 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> CC(=O)NCC1OC(=O)N2c3ccc(-c4ccccc4)cc3OCC12 </SMILES> | {"source_smiles": "CC(=O)NCC1OC(=O)N2c3ccc(-c4ccc(C(=O)N(C)C)nc4)cc3OCC12", "properties": {"plogp": {"source": -0.92, "target": 0.13, "change": 1.05}, "qed": {"source": 0.82, "target": 0.93, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.62, "target": 0.91, "change": 0.29},... | bbbp+plogp+qed | CC(=O)NCC1OC(=O)N2c3ccc(-c4ccc(C(=O)N(C)C)nc4)cc3OCC12 | CC(=O)NCC1OC(=O)N2c3ccc(-c4ccccc4)cc3OCC12 | {
"plogp": {
"source": -0.92,
"target": 0.13,
"change": 1.05
},
"qed": {
"source": 0.82,
"target": 0.93,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.62,
"target": 0.91,
"change": 0.29
},
"mutagenicity": {
... | 5 | val | seen | CC(=O)NCC1OC(=O)N2c3ccc(-c4ccccc4)cc3OCC12 | bbbp+plogp+qed |
mumoinstruct:train:3f880103353fb755 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCNC(=O)c1ccc(NC(=O)C(=O)N2CCC(C[NH+](C)CC)C2)c(C)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> CCNC(=O)c1ccc(NC(=O)C(=O)N2CCC(c3ccccc3)CC2)c(C)c1 </SMILES> | {"source_smiles": "CCNC(=O)c1ccc(NC(=O)C(=O)N2CCC(C[NH+](C)CC)C2)c(C)c1", "properties": {"plogp": {"source": -2.33, "target": 1.76, "change": 4.09}, "qed": {"source": 0.62, "target": 0.78, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.3, "target": 0.91, "change": 0.61}, "m... | bbbp+plogp+qed | CCNC(=O)c1ccc(NC(=O)C(=O)N2CCC(C[NH+](C)CC)C2)c(C)c1 | CCNC(=O)c1ccc(NC(=O)C(=O)N2CCC(c3ccccc3)CC2)c(C)c1 | {
"plogp": {
"source": -2.33,
"target": 1.76,
"change": 4.09
},
"qed": {
"source": 0.62,
"target": 0.78,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.3,
"target": 0.91,
"change": 0.61
},
"mutagenicity": {
... | 5 | val | seen | CCNC(=O)c1ccc(NC(=O)C(=O)N2CCC(c3ccccc3)CC2)c(C)c1 | bbbp+plogp+qed |
mumoinstruct:train:52615a06eebed5f9 | 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> CCCNC(=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": 1.01, "change": 1.08}, "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": 0.89, "change": 0.27}, "mutagenicity": {... | bbbp+plogp+qed | O=C(Cn1cccc(NC(=O)c2ccccc2)c1=O)NCCO | CCCNC(=O)Cn1cccc(NC(=O)c2ccccc2)c1=O | {
"plogp": {
"source": -0.07,
"target": 1.01,
"change": 1.08
},
"qed": {
"source": 0.71,
"target": 0.85,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.62,
"target": 0.89,
"change": 0.27
},
"mutagenicity": {
... | 0 | val | seen | CCCNC(=O)Cn1cccc(NC(=O)c2ccccc2)c1=O | bbbp+plogp+qed |
mumoinstruct:train:ac99296cf75a64a8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)CC1NC(C(=O)NCCC(O)CO)C(c2cccc(Cl)c2F)C12C(=O)Nc1cc(Cl)ccc12 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and i... | <SMILES> CN1CCC(NC(=O)C2NC(CC(C)(C)C)C3(C(=O)Nc4cc(Cl)ccc43)C2c2cccc(Cl)c2F)CC1 </SMILES> | {"source_smiles": "CC(C)(C)CC1NC(C(=O)NCCC(O)CO)C(c2cccc(Cl)c2F)C12C(=O)Nc1cc(Cl)ccc12", "properties": {"plogp": {"source": -0.87, "target": 0.29, "change": 1.16}, "qed": {"source": 0.36, "target": 0.49, "change": 0.13}, "drd2": {"source": 0.04, "target": 0.29, "change": 0.25}, "bbbp": {"source": 0.55, "target": 0.91, ... | bbbp+plogp+qed | CC(C)(C)CC1NC(C(=O)NCCC(O)CO)C(c2cccc(Cl)c2F)C12C(=O)Nc1cc(Cl)ccc12 | CN1CCC(NC(=O)C2NC(CC(C)(C)C)C3(C(=O)Nc4cc(Cl)ccc43)C2c2cccc(Cl)c2F)CC1 | {
"plogp": {
"source": -0.87,
"target": 0.29,
"change": 1.16
},
"qed": {
"source": 0.36,
"target": 0.49,
"change": 0.13
},
"drd2": {
"source": 0.04,
"target": 0.29,
"change": 0.25
},
"bbbp": {
"source": 0.55,
"target": 0.91,
"change": 0.36
},
"mutagenici... | 4 | val | seen | CN1CCC(NC(=O)C2NC(CC(C)(C)C)C3(C(=O)Nc4cc(Cl)ccc43)C2c2cccc(Cl)c2F)CC1 | bbbp+plogp+qed |
mumoinstruct:train:7ad4503343563d29 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](CCNC(=O)NC(c1ccc(Cl)cc1)c1ncon1)C1CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> O=C(NCC(C1CC1)C1CC1)NC(c1ccc(Cl)cc1)c1ncon1 </SMILES> | {"source_smiles": "C[NH+](CCNC(=O)NC(c1ccc(Cl)cc1)c1ncon1)C1CC1", "properties": {"plogp": {"source": -2.49, "target": 0.66, "change": 3.15}, "qed": {"source": 0.69, "target": 0.79, "change": 0.1}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.53, "target": 0.96, "change": 0.43}, "mutagen... | bbbp+plogp+qed | C[NH+](CCNC(=O)NC(c1ccc(Cl)cc1)c1ncon1)C1CC1 | O=C(NCC(C1CC1)C1CC1)NC(c1ccc(Cl)cc1)c1ncon1 | {
"plogp": {
"source": -2.49,
"target": 0.66,
"change": 3.15
},
"qed": {
"source": 0.69,
"target": 0.79,
"change": 0.1
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.53,
"target": 0.96,
"change": 0.43
},
"mutagenicity":... | 0 | val | seen | O=C(NCC(C1CC1)C1CC1)NC(c1ccc(Cl)cc1)c1ncon1 | bbbp+plogp+qed |
mumoinstruct:train:58ed791fd5d7353f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NC(C)c1ccc(OC2CCN(c3ncnc(N4CC5CCC(C4)O5)c3F)C2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> CC(=O)NC(C)c1ccc(OC2CCN(c3nc(C)ccc3F)C2)cc1 </SMILES> | {"source_smiles": "CC(=O)NC(C)c1ccc(OC2CCN(c3ncnc(N4CC5CCC(C4)O5)c3F)C2)cc1", "properties": {"plogp": {"source": -1.41, "target": 0.87, "change": 2.28}, "qed": {"source": 0.72, "target": 0.89, "change": 0.17}, "drd2": {"source": 0.02, "target": 0.0, "change": -0.02}, "bbbp": {"source": 0.58, "target": 0.91, "change": 0... | bbbp+plogp+qed | CC(=O)NC(C)c1ccc(OC2CCN(c3ncnc(N4CC5CCC(C4)O5)c3F)C2)cc1 | CC(=O)NC(C)c1ccc(OC2CCN(c3nc(C)ccc3F)C2)cc1 | {
"plogp": {
"source": -1.41,
"target": 0.87,
"change": 2.28
},
"qed": {
"source": 0.72,
"target": 0.89,
"change": 0.17
},
"drd2": {
"source": 0.02,
"target": 0,
"change": -0.02
},
"bbbp": {
"source": 0.58,
"target": 0.91,
"change": 0.33
},
"mutagenicity... | 2 | val | seen | CC(=O)NC(C)c1ccc(OC2CCN(c3nc(C)ccc3F)C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:46534ea86aa9f2ec | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1occc1C(=O)N1CCn2c(Cn3cncn3)cnc2C1C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> Cc1occc1C(=O)N1CCn2c(COCC3CC3)cnc2C1C </SMILES> | {"source_smiles": "Cc1occc1C(=O)N1CCn2c(Cn3cncn3)cnc2C1C", "properties": {"plogp": {"source": -0.97, "target": 0.04, "change": 1.01}, "qed": {"source": 0.73, "target": 0.85, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.6, "target": 0.94, "change": 0.34}, "mutagenicity":... | bbbp+plogp+qed | Cc1occc1C(=O)N1CCn2c(Cn3cncn3)cnc2C1C | Cc1occc1C(=O)N1CCn2c(COCC3CC3)cnc2C1C | {
"plogp": {
"source": -0.97,
"target": 0.04,
"change": 1.01
},
"qed": {
"source": 0.73,
"target": 0.85,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.6,
"target": 0.94,
"change": 0.34
},
"mutagenicity":... | 2 | val | seen | Cc1occc1C(=O)N1CCn2c(COCC3CC3)cnc2C1C | bbbp+plogp+qed |
mumoinstruct:train:e53e0204a0297300 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccccc1C(=O)NC(=Cc1ccc2c(c1)OCO2)C(=O)Nc1ccc(C(=O)[O-])cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> COc1ccccc1C(=O)NC(=Cc1ccc2c(c1)OCO2)C(=O)N1CCCCC1 </SMILES> | {"source_smiles": "COc1ccccc1C(=O)NC(=Cc1ccc2c(c1)OCO2)C(=O)Nc1ccc(C(=O)[O-])cc1", "properties": {"plogp": {"source": 0.6, "target": 1.6, "change": 1.0}, "qed": {"source": 0.52, "target": 0.77, "change": 0.25}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.31, "target": 0.91, "change": 0.6... | bbbp+plogp+qed | COc1ccccc1C(=O)NC(=Cc1ccc2c(c1)OCO2)C(=O)Nc1ccc(C(=O)[O-])cc1 | COc1ccccc1C(=O)NC(=Cc1ccc2c(c1)OCO2)C(=O)N1CCCCC1 | {
"plogp": {
"source": 0.6,
"target": 1.6,
"change": 1
},
"qed": {
"source": 0.52,
"target": 0.77,
"change": 0.25
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.31,
"target": 0.91,
"change": 0.6
},
"mutagenicity": {
"sour... | 5 | val | seen | COc1ccccc1C(=O)NC(=Cc1ccc2c(c1)OCO2)C(=O)N1CCCCC1 | bbbp+plogp+qed |
mumoinstruct:train:f0f534c3e807e2e1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOC(=O)N1CCN(C(=O)COc2ccc(S(=O)(=O)NC(C)C)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> CCOC(=O)N1CCN(C(=O)COc2ccc(Cl)cc2)CC1 </SMILES> | {"source_smiles": "CCOC(=O)N1CCN(C(=O)COc2ccc(S(=O)(=O)NC(C)C)cc2)CC1", "properties": {"plogp": {"source": 0.35, "target": 1.39, "change": 1.04}, "qed": {"source": 0.72, "target": 0.85, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.7, "target": 0.99, "change": 0.29}, "muta... | bbbp+plogp+qed | CCOC(=O)N1CCN(C(=O)COc2ccc(S(=O)(=O)NC(C)C)cc2)CC1 | CCOC(=O)N1CCN(C(=O)COc2ccc(Cl)cc2)CC1 | {
"plogp": {
"source": 0.35,
"target": 1.39,
"change": 1.04
},
"qed": {
"source": 0.72,
"target": 0.85,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.7,
"target": 0.99,
"change": 0.29
},
"mutagenicity": {
... | 2 | val | seen | CCOC(=O)N1CCN(C(=O)COc2ccc(Cl)cc2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:9068d66de11c7907 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(C(=O)Nc2ccccc2N2CCOCC2)cc1S(=O)(=O)N1CCOCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CCOc1cc(C(=O)Nc2ccccc2N2CCOCC2)ccc1OC </SMILES> | {"source_smiles": "COc1ccc(C(=O)Nc2ccccc2N2CCOCC2)cc1S(=O)(=O)N1CCOCC1", "properties": {"plogp": {"source": 0.76, "target": 2.12, "change": 1.36}, "qed": {"source": 0.7, "target": 0.86, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.45, "target": 0.94, "change": 0.49}, "mut... | bbbp+plogp+qed | COc1ccc(C(=O)Nc2ccccc2N2CCOCC2)cc1S(=O)(=O)N1CCOCC1 | CCOc1cc(C(=O)Nc2ccccc2N2CCOCC2)ccc1OC | {
"plogp": {
"source": 0.76,
"target": 2.12,
"change": 1.36
},
"qed": {
"source": 0.7,
"target": 0.86,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.45,
"target": 0.94,
"change": 0.49
},
"mutagenicity": {
... | 1 | val | seen | CCOc1cc(C(=O)Nc2ccccc2N2CCOCC2)ccc1OC | bbbp+plogp+qed |
mumoinstruct:train:dbd32ffc16f66b16 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(S(=O)(=O)N3CCC3)ccc12 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized l... | <SMILES> O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c2ccccc12 </SMILES> | {"source_smiles": "O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(S(=O)(=O)N3CCC3)ccc12", "properties": {"plogp": {"source": 0.28, "target": 1.62, "change": 1.34}, "qed": {"source": 0.34, "target": 0.49, "change": 0.15}, "drd2": {"source": 0.27, "target": 0.92, "change": 0.65}, "bbbp": {"source": 0.23, "target... | bbbp+plogp+qed | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(S(=O)(=O)N3CCC3)ccc12 | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c2ccccc12 | {
"plogp": {
"source": 0.28,
"target": 1.62,
"change": 1.34
},
"qed": {
"source": 0.34,
"target": 0.49,
"change": 0.15
},
"drd2": {
"source": 0.27,
"target": 0.92,
"change": 0.65
},
"bbbp": {
"source": 0.23,
"target": 0.74,
"change": 0.51
},
"mutagenicit... | 5 | val | seen | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c2ccccc12 | bbbp+plogp+qed |
mumoinstruct:train:a5c58b032170bee8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)N1CCc2cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)ccc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CS(=O)(=O)N1CCc2cc(C(=O)Nc3cccc(F)c3)ccc21 </SMILES> | {"source_smiles": "CS(=O)(=O)N1CCc2cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)ccc21", "properties": {"plogp": {"source": 0.25, "target": 1.43, "change": 1.18}, "qed": {"source": 0.8, "target": 0.94, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.67, "target": 0.97, "change": 0.3}, "muta... | bbbp+plogp+qed | CS(=O)(=O)N1CCc2cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)ccc21 | CS(=O)(=O)N1CCc2cc(C(=O)Nc3cccc(F)c3)ccc21 | {
"plogp": {
"source": 0.25,
"target": 1.43,
"change": 1.18
},
"qed": {
"source": 0.8,
"target": 0.94,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.67,
"target": 0.97,
"change": 0.3
},
"mutagenicity": {
"... | 2 | val | seen | CS(=O)(=O)N1CCc2cc(C(=O)Nc3cccc(F)c3)ccc21 | bbbp+plogp+qed |
mumoinstruct:train:97c180f7a53b629d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1S(=O)(=O)N1CCOCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> COc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1Br </SMILES> | {"source_smiles": "COc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1S(=O)(=O)N1CCOCC1", "properties": {"plogp": {"source": 0.74, "target": 2.32, "change": 1.58}, "qed": {"source": 0.76, "target": 0.91, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.7, "target": 0.97, "change": 0.27}, "mut... | bbbp+plogp+qed | COc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1S(=O)(=O)N1CCOCC1 | COc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1Br | {
"plogp": {
"source": 0.74,
"target": 2.32,
"change": 1.58
},
"qed": {
"source": 0.76,
"target": 0.91,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.7,
"target": 0.97,
"change": 0.27
},
"mutagenicity": {
... | 1 | val | seen | COc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1Br | bbbp+plogp+qed |
mumoinstruct:train:dc22e3ba3d3662f1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccc2cc(F)ccc2c1 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -18.78, "change": 2.82}, "qed": {"source": 0.34, "target": 0.49, "change": 0.15}, "drd2": {"source": 0.06, "target": 0.79, "change": 0.73}, "bbbp": {"source": 0.52, "target": 0.89, "cha... | bbbp+plogp+qed | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccc2cc(F)ccc2c1 | {
"plogp": {
"source": -21.6,
"target": -18.78,
"change": 2.82
},
"qed": {
"source": 0.34,
"target": 0.49,
"change": 0.15
},
"drd2": {
"source": 0.06,
"target": 0.79,
"change": 0.73
},
"bbbp": {
"source": 0.52,
"target": 0.89,
"change": 0.37
},
"mutageni... | 4 | val | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccc2cc(F)ccc2c1 | bbbp+plogp+qed |
mumoinstruct:train:a6162ae913f7f826 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1cnccc1Oc1ccncc1S(N)(=O)=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> NS(=O)(=O)c1cnccc1Oc1ccc(F)cc1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1cnccc1Oc1ccncc1S(N)(=O)=O", "properties": {"plogp": {"source": -1.33, "target": 0.82, "change": 2.15}, "qed": {"source": 0.77, "target": 0.92, "change": 0.15}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.34, "target": 0.87, "change": 0.53}, "mutagenicity... | bbbp+plogp+qed | NS(=O)(=O)c1cnccc1Oc1ccncc1S(N)(=O)=O | NS(=O)(=O)c1cnccc1Oc1ccc(F)cc1 | {
"plogp": {
"source": -1.33,
"target": 0.82,
"change": 2.15
},
"qed": {
"source": 0.77,
"target": 0.92,
"change": 0.15
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.34,
"target": 0.87,
"change": 0.53
},
"mutagenicity... | 4 | val | seen | NS(=O)(=O)c1cnccc1Oc1ccc(F)cc1 | bbbp+plogp+qed |
mumoinstruct:train:9abe5786233f7a26 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1C=C(NCCc2ccc(O)c(O)c2)C(=O)c2ncccc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> O=C1C=C(NCCc2cccc(Cl)c2)C(=O)c2ncccc21 </SMILES> | {"source_smiles": "O=C1C=C(NCCc2ccc(O)c(O)c2)C(=O)c2ncccc21", "properties": {"plogp": {"source": 0.21, "target": 1.29, "change": 1.08}, "qed": {"source": 0.74, "target": 0.94, "change": 0.2}, "drd2": {"source": 0.04, "target": 0.0, "change": -0.04}, "bbbp": {"source": 0.32, "target": 0.92, "change": 0.6}, "mutagenicity... | bbbp+plogp+qed | O=C1C=C(NCCc2ccc(O)c(O)c2)C(=O)c2ncccc21 | O=C1C=C(NCCc2cccc(Cl)c2)C(=O)c2ncccc21 | {
"plogp": {
"source": 0.21,
"target": 1.29,
"change": 1.08
},
"qed": {
"source": 0.74,
"target": 0.94,
"change": 0.2
},
"drd2": {
"source": 0.04,
"target": 0,
"change": -0.04
},
"bbbp": {
"source": 0.32,
"target": 0.92,
"change": 0.6
},
"mutagenicity": ... | 5 | val | seen | O=C1C=C(NCCc2cccc(Cl)c2)C(=O)c2ncccc21 | bbbp+plogp+qed |
mumoinstruct:train:550a340ad6547430 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> [NH3+]C1C=CC(C(=O)NCCOCCO)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only c... | <SMILES> [NH3+]C1C=CC(C(=O)NCCOCCOc2ccccc2)C1 </SMILES> | {"source_smiles": "[NH3+]C1C=CC(C(=O)NCCOCCO)C1", "properties": {"plogp": {"source": -4.16, "target": -1.91, "change": 2.25}, "qed": {"source": 0.36, "target": 0.54, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.46, "target": 0.73, "change": 0.27}, "mutagenicity": {"source... | bbbp+plogp+qed | [NH3+]C1C=CC(C(=O)NCCOCCO)C1 | [NH3+]C1C=CC(C(=O)NCCOCCOc2ccccc2)C1 | {
"plogp": {
"source": -4.16,
"target": -1.91,
"change": 2.25
},
"qed": {
"source": 0.36,
"target": 0.54,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.46,
"target": 0.73,
"change": 0.27
},
"mutagenicity": {
... | 1 | val | seen | [NH3+]C1C=CC(C(=O)NCCOCCOc2ccccc2)C1 | bbbp+plogp+qed |
mumoinstruct:train:4c8f11da80080f2d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(CC1CCCC[NH2+]1)[NH2+]CC(C)[NH+](C)C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> COCC(C)C[NH2+]C(C)CC1CCCC[NH2+]1 </SMILES> | {"source_smiles": "CC(CC1CCCC[NH2+]1)[NH2+]CC(C)[NH+](C)C", "properties": {"plogp": {"source": -7.41, "target": -5.02, "change": 2.39}, "qed": {"source": 0.47, "target": 0.62, "change": 0.15}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.29, "target": 0.67, "change": 0.38}, "mutagenici... | bbbp+plogp+qed | CC(CC1CCCC[NH2+]1)[NH2+]CC(C)[NH+](C)C | COCC(C)C[NH2+]C(C)CC1CCCC[NH2+]1 | {
"plogp": {
"source": -7.41,
"target": -5.02,
"change": 2.39
},
"qed": {
"source": 0.47,
"target": 0.62,
"change": 0.15
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.29,
"target": 0.67,
"change": 0.38
},
"mutagenicit... | 4 | val | seen | COCC(C)C[NH2+]C(C)CC1CCCC[NH2+]1 | bbbp+plogp+qed |
mumoinstruct:train:d0f2f696ebd7f797 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(CCn2cc(C(=O)[O-])c(=O)[nH]c2=O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> COc1ccc(CCn2cc(Cl)c(=O)[nH]c2=O)cc1 </SMILES> | {"source_smiles": "COc1ccc(CCn2cc(C(=O)[O-])c(=O)[nH]c2=O)cc1", "properties": {"plogp": {"source": -1.42, "target": 0.68, "change": 2.1}, "qed": {"source": 0.77, "target": 0.92, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.4, "target": 0.62, "change": 0.22}, "mutagenicity... | bbbp+plogp+qed | COc1ccc(CCn2cc(C(=O)[O-])c(=O)[nH]c2=O)cc1 | COc1ccc(CCn2cc(Cl)c(=O)[nH]c2=O)cc1 | {
"plogp": {
"source": -1.42,
"target": 0.68,
"change": 2.1
},
"qed": {
"source": 0.77,
"target": 0.92,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.4,
"target": 0.62,
"change": 0.22
},
"mutagenicity": {
... | 1 | val | seen | COc1ccc(CCn2cc(Cl)c(=O)[nH]c2=O)cc1 | bbbp+plogp+qed |
mumoinstruct:train:f9ca492c45ef127d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+]1CCC(CN2CCC[NH+]3CCCCC3C2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should... | <SMILES> CC1CCCCC1CN1CCC[NH+]2CCCCC2C1 </SMILES> | {"source_smiles": "C[NH+]1CCC(CN2CCC[NH+]3CCCCC3C2)CC1", "properties": {"plogp": {"source": -8.94, "target": -5.86, "change": 3.08}, "qed": {"source": 0.66, "target": 0.8, "change": 0.14}, "drd2": {"source": 0.03, "target": 0.02, "change": -0.01}, "bbbp": {"source": 0.36, "target": 0.87, "change": 0.51}, "mutagenicity"... | bbbp+plogp+qed | C[NH+]1CCC(CN2CCC[NH+]3CCCCC3C2)CC1 | CC1CCCCC1CN1CCC[NH+]2CCCCC2C1 | {
"plogp": {
"source": -8.94,
"target": -5.86,
"change": 3.08
},
"qed": {
"source": 0.66,
"target": 0.8,
"change": 0.14
},
"drd2": {
"source": 0.03,
"target": 0.02,
"change": -0.01
},
"bbbp": {
"source": 0.36,
"target": 0.87,
"change": 0.51
},
"mutagenic... | 2 | val | seen | CC1CCCCC1CN1CCC[NH+]2CCCCC2C1 | bbbp+plogp+qed |
mumoinstruct:train:c0670a7fc8986ecc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(-c3ccc(N4CCOCC4)c(=O)cc3)cc2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> CCc1ccc(N2CC(CNC(C)=O)OC2=O)cc1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(-c3ccc(N4CCOCC4)c(=O)cc3)cc2)C(=O)O1", "properties": {"plogp": {"source": -3.42, "target": 0.34, "change": 3.76}, "qed": {"source": 0.79, "target": 0.9, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.36, "target": 0.96, "change": 0.6}, ... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(-c3ccc(N4CCOCC4)c(=O)cc3)cc2)C(=O)O1 | CCc1ccc(N2CC(CNC(C)=O)OC2=O)cc1 | {
"plogp": {
"source": -3.42,
"target": 0.34,
"change": 3.76
},
"qed": {
"source": 0.79,
"target": 0.9,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.36,
"target": 0.96,
"change": 0.6
},
"mutagenicity": {
... | 5 | val | seen | CCc1ccc(N2CC(CNC(C)=O)OC2=O)cc1 | bbbp+plogp+qed |
mumoinstruct:train:3c553f3fd791cc9d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNS(=O)(=O)c1cccc(C(=O)OCC(=O)NCc2ccccc2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> O=C(COC(=O)c1cccc(C(F)(F)F)c1)NCc1ccccc1 </SMILES> | {"source_smiles": "CNS(=O)(=O)c1cccc(C(=O)OCC(=O)NCc2ccccc2)c1", "properties": {"plogp": {"source": 0.69, "target": 2.26, "change": 1.57}, "qed": {"source": 0.72, "target": 0.85, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.64, "target": 0.98, "change": 0.34}, "mutagenici... | bbbp+plogp+qed | CNS(=O)(=O)c1cccc(C(=O)OCC(=O)NCc2ccccc2)c1 | O=C(COC(=O)c1cccc(C(F)(F)F)c1)NCc1ccccc1 | {
"plogp": {
"source": 0.69,
"target": 2.26,
"change": 1.57
},
"qed": {
"source": 0.72,
"target": 0.85,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.64,
"target": 0.98,
"change": 0.34
},
"mutagenicity": {
... | 0 | val | seen | O=C(COC(=O)c1cccc(C(F)(F)F)c1)NCc1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:f1c59d5900e3a205 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(NC(=O)NC2CCC([NH+](C)C)C2)cc1S(C)(=O)=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> Cc1ccc(NC(=O)NC2CCCC2)cc1S(C)(=O)=O </SMILES> | {"source_smiles": "Cc1ccc(NC(=O)NC2CCC([NH+](C)C)C2)cc1S(C)(=O)=O", "properties": {"plogp": {"source": -2.09, "target": 1.5, "change": 3.59}, "qed": {"source": 0.75, "target": 0.9, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.69, "target": 0.97, "change": 0.28}, "mutageni... | bbbp+plogp+qed | Cc1ccc(NC(=O)NC2CCC([NH+](C)C)C2)cc1S(C)(=O)=O | Cc1ccc(NC(=O)NC2CCCC2)cc1S(C)(=O)=O | {
"plogp": {
"source": -2.09,
"target": 1.5,
"change": 3.59
},
"qed": {
"source": 0.75,
"target": 0.9,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.69,
"target": 0.97,
"change": 0.28
},
"mutagenicity": {
... | 5 | val | seen | Cc1ccc(NC(=O)NC2CCCC2)cc1S(C)(=O)=O | bbbp+plogp+qed |
mumoinstruct:train:054ad05d70a976ac | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OCC1CCC(n2cnc3c(O)ncnc32)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only co... | <SMILES> CC(C)COc1ncnc2c1ncn2C1CCC(CO)O1 </SMILES> | {"source_smiles": "OCC1CCC(n2cnc3c(O)ncnc32)O1", "properties": {"plogp": {"source": -2.1, "target": -0.99, "change": 1.11}, "qed": {"source": 0.77, "target": 0.9, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.57, "target": 0.85, "change": 0.28}, "mutagenicity": {"source": ... | bbbp+plogp+qed | OCC1CCC(n2cnc3c(O)ncnc32)O1 | CC(C)COc1ncnc2c1ncn2C1CCC(CO)O1 | {
"plogp": {
"source": -2.1,
"target": -0.99,
"change": 1.11
},
"qed": {
"source": 0.77,
"target": 0.9,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.57,
"target": 0.85,
"change": 0.28
},
"mutagenicity": {
... | 4 | val | seen | CC(C)COc1ncnc2c1ncn2C1CCC(CO)O1 | bbbp+plogp+qed |
mumoinstruct:train:4412b35773d05bc1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2[nH]c(O)c(C(=O)NCCC[NH+](C)C)c(=O)c2cc1OC </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> CCCNC(=O)c1c(O)[nH]c2cc(OC)c(OC)cc2c1=O </SMILES> | {"source_smiles": "COc1cc2[nH]c(O)c(C(=O)NCCC[NH+](C)C)c(=O)c2cc1OC", "properties": {"plogp": {"source": -2.12, "target": 0.31, "change": 2.43}, "qed": {"source": 0.5, "target": 0.77, "change": 0.27}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.16, "target": 0.47, "change": 0.31}, "mut... | bbbp+plogp+qed | COc1cc2[nH]c(O)c(C(=O)NCCC[NH+](C)C)c(=O)c2cc1OC | CCCNC(=O)c1c(O)[nH]c2cc(OC)c(OC)cc2c1=O | {
"plogp": {
"source": -2.12,
"target": 0.31,
"change": 2.43
},
"qed": {
"source": 0.5,
"target": 0.77,
"change": 0.27
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.16,
"target": 0.47,
"change": 0.31
},
"mutagenicity":... | 4 | val | seen | CCCNC(=O)c1c(O)[nH]c2cc(OC)c(OC)cc2c1=O | bbbp+plogp+qed |
mumoinstruct:train:ef82525d037e7919 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC(C)([NH3+])C(=O)Nc1cc(C(=O)[O-])cc(C(=O)[O-])c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> CCC(C)([NH3+])C(=O)Nc1cc(C(=O)[O-])cc(C(F)(F)F)c1 </SMILES> | {"source_smiles": "CCC(C)([NH3+])C(=O)Nc1cc(C(=O)[O-])cc(C(=O)[O-])c1", "properties": {"plogp": {"source": -4.58, "target": -2.15, "change": 2.43}, "qed": {"source": 0.63, "target": 0.84, "change": 0.21}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.23, "target": 0.46, "change": 0.23}, "m... | bbbp+plogp+qed | CCC(C)([NH3+])C(=O)Nc1cc(C(=O)[O-])cc(C(=O)[O-])c1 | CCC(C)([NH3+])C(=O)Nc1cc(C(=O)[O-])cc(C(F)(F)F)c1 | {
"plogp": {
"source": -4.58,
"target": -2.15,
"change": 2.43
},
"qed": {
"source": 0.63,
"target": 0.84,
"change": 0.21
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.23,
"target": 0.46,
"change": 0.23
},
"mutagenicity": {
... | 1 | val | seen | CCC(C)([NH3+])C(=O)Nc1cc(C(=O)[O-])cc(C(F)(F)F)c1 | bbbp+plogp+qed |
mumoinstruct:train:dff7257572f48357 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccccc1C(NC(=O)CCn1cncn1)c1nccn1C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> COc1ccccc1C(NC(=O)CC1CCCC1)c1nccn1C </SMILES> | {"source_smiles": "COc1ccccc1C(NC(=O)CCn1cncn1)c1nccn1C", "properties": {"plogp": {"source": -0.37, "target": 1.18, "change": 1.55}, "qed": {"source": 0.7, "target": 0.89, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.56, "target": 0.92, "change": 0.36}, "mutagenicity": {"... | bbbp+plogp+qed | COc1ccccc1C(NC(=O)CCn1cncn1)c1nccn1C | COc1ccccc1C(NC(=O)CC1CCCC1)c1nccn1C | {
"plogp": {
"source": -0.37,
"target": 1.18,
"change": 1.55
},
"qed": {
"source": 0.7,
"target": 0.89,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.56,
"target": 0.92,
"change": 0.36
},
"mutagenicity": {
... | 1 | val | seen | COc1ccccc1C(NC(=O)CC1CCCC1)c1nccn1C | bbbp+plogp+qed |
mumoinstruct:train:858dbabd2b9b464f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1noc(C)c1S(=O)(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> Cc1noc(C)c1S(=O)(=O)N1CCN(c2ccccc2)CC1 </SMILES> | {"source_smiles": "Cc1noc(C)c1S(=O)(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1", "properties": {"plogp": {"source": -0.13, "target": 0.98, "change": 1.11}, "qed": {"source": 0.73, "target": 0.86, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.67, "target": 0.99, "change": 0.32}, "mu... | bbbp+plogp+qed | Cc1noc(C)c1S(=O)(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 | Cc1noc(C)c1S(=O)(=O)N1CCN(c2ccccc2)CC1 | {
"plogp": {
"source": -0.13,
"target": 0.98,
"change": 1.11
},
"qed": {
"source": 0.73,
"target": 0.86,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.67,
"target": 0.99,
"change": 0.32
},
"mutagenicity": {
... | 1 | val | seen | Cc1noc(C)c1S(=O)(=O)N1CCN(c2ccccc2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:72a8c959ed8e8503 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc2[nH]ccc2[nH+]c1C(=O)[O-] </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only... | <SMILES> CCCNC(=O)c1[nH+]c2cc[nH]c2cc1C </SMILES> | {"source_smiles": "Cc1cc2[nH]ccc2[nH+]c1C(=O)[O-]", "properties": {"plogp": {"source": -3.56, "target": -1.29, "change": 2.27}, "qed": {"source": 0.64, "target": 0.8, "change": 0.16}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.36, "target": 0.86, "change": 0.5}, "mutagenicity": {"sour... | bbbp+plogp+qed | Cc1cc2[nH]ccc2[nH+]c1C(=O)[O-] | CCCNC(=O)c1[nH+]c2cc[nH]c2cc1C | {
"plogp": {
"source": -3.56,
"target": -1.29,
"change": 2.27
},
"qed": {
"source": 0.64,
"target": 0.8,
"change": 0.16
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.36,
"target": 0.86,
"change": 0.5
},
"mutagenicity":... | 0 | val | seen | CCCNC(=O)c1[nH+]c2cc[nH]c2cc1C | bbbp+plogp+qed |
mumoinstruct:train:e6119ea173954c0d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cccc(N2CC[NH+](CCC(C)NC(=O)NCC3CCCO3)CC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> Cc1cccc(N2CC[NH+](CCC(C)NC(=O)N3CCC(C)CC3)CC2)c1 </SMILES> | {"source_smiles": "Cc1cccc(N2CC[NH+](CCC(C)NC(=O)NCC3CCCO3)CC2)c1", "properties": {"plogp": {"source": -2.06, "target": -1.02, "change": 1.04}, "qed": {"source": 0.67, "target": 0.83, "change": 0.16}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.44, "target": 0.67, "change": 0.23}, "mut... | bbbp+plogp+qed | Cc1cccc(N2CC[NH+](CCC(C)NC(=O)NCC3CCCO3)CC2)c1 | Cc1cccc(N2CC[NH+](CCC(C)NC(=O)N3CCC(C)CC3)CC2)c1 | {
"plogp": {
"source": -2.06,
"target": -1.02,
"change": 1.04
},
"qed": {
"source": 0.67,
"target": 0.83,
"change": 0.16
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.44,
"target": 0.67,
"change": 0.23
},
"mutagenicity... | 0 | val | seen | Cc1cccc(N2CC[NH+](CCC(C)NC(=O)N3CCC(C)CC3)CC2)c1 | bbbp+plogp+qed |
mumoinstruct:train:6d364a390394a3f7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+]1CCCC(C[NH3+])(N2CC[NH+]3CCCC3C2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> CC(C)N1CCC(C[NH3+])(N2CC[NH+]3CCCC3C2)C1 </SMILES> | {"source_smiles": "C[NH+]1CCCC(C[NH3+])(N2CC[NH+]3CCCC3C2)CC1", "properties": {"plogp": {"source": -11.81, "target": -5.91, "change": 5.9}, "qed": {"source": 0.49, "target": 0.65, "change": 0.16}, "drd2": {"source": 0.02, "target": 0.02, "change": 0.0}, "bbbp": {"source": 0.21, "target": 0.63, "change": 0.42}, "mutagen... | bbbp+plogp+qed | C[NH+]1CCCC(C[NH3+])(N2CC[NH+]3CCCC3C2)CC1 | CC(C)N1CCC(C[NH3+])(N2CC[NH+]3CCCC3C2)C1 | {
"plogp": {
"source": -11.81,
"target": -5.91,
"change": 5.9
},
"qed": {
"source": 0.49,
"target": 0.65,
"change": 0.16
},
"drd2": {
"source": 0.02,
"target": 0.02,
"change": 0
},
"bbbp": {
"source": 0.21,
"target": 0.63,
"change": 0.42
},
"mutagenicity... | 2 | val | seen | CC(C)N1CCC(C[NH3+])(N2CC[NH+]3CCCC3C2)C1 | bbbp+plogp+qed |
mumoinstruct:train:10630a8e97801f35 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2oc(C(=O)NCCCn3cc[nH+]c3)c(C)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> COc1ccc2oc(C(=O)NCCC(C)C)c(C)c2c1 </SMILES> | {"source_smiles": "COc1ccc2oc(C(=O)NCCCn3cc[nH+]c3)c(C)c2c1", "properties": {"plogp": {"source": -0.15, "target": 2.16, "change": 2.31}, "qed": {"source": 0.71, "target": 0.91, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.65, "target": 0.97, "change": 0.32}, "mutagenicity"... | bbbp+plogp+qed | COc1ccc2oc(C(=O)NCCCn3cc[nH+]c3)c(C)c2c1 | COc1ccc2oc(C(=O)NCCC(C)C)c(C)c2c1 | {
"plogp": {
"source": -0.15,
"target": 2.16,
"change": 2.31
},
"qed": {
"source": 0.71,
"target": 0.91,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.65,
"target": 0.97,
"change": 0.32
},
"mutagenicity": {
... | 4 | val | seen | COc1ccc2oc(C(=O)NCCC(C)C)c(C)c2c1 | bbbp+plogp+qed |
mumoinstruct:train:4c5435bd29fa0342 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COCOc1ccc(OC)cc1C[NH+]1CCCC([NH+]2CCCCCC2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> COCOc1ccc(OC)cc1C[NH+]1CC2CCCCC2C1 </SMILES> | {"source_smiles": "COCOc1ccc(OC)cc1C[NH+]1CCCC([NH+]2CCCCCC2)C1", "properties": {"plogp": {"source": -6.93, "target": -1.5, "change": 5.43}, "qed": {"source": 0.7, "target": 0.81, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.3, "target": 0.75, "change": 0.45}, "mutagen... | bbbp+plogp+qed | COCOc1ccc(OC)cc1C[NH+]1CCCC([NH+]2CCCCCC2)C1 | COCOc1ccc(OC)cc1C[NH+]1CC2CCCCC2C1 | {
"plogp": {
"source": -6.93,
"target": -1.5,
"change": 5.43
},
"qed": {
"source": 0.7,
"target": 0.81,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.3,
"target": 0.75,
"change": 0.45
},
"mutagenicity":... | 2 | val | seen | COCOc1ccc(OC)cc1C[NH+]1CC2CCCCC2C1 | bbbp+plogp+qed |
mumoinstruct:train:8be1429e755a9c45 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+]1CCCC2(CC1)C[NH+]=C(N)N2c1ccccc1Cl </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> CCC1CCCC2(CC1)C[NH+]=C(N)N2c1ccccc1Cl </SMILES> | {"source_smiles": "C[NH+]1CCCC2(CC1)C[NH+]=C(N)N2c1ccccc1Cl", "properties": {"plogp": {"source": -8.85, "target": -5.14, "change": 3.71}, "qed": {"source": 0.62, "target": 0.88, "change": 0.26}, "drd2": {"source": 0.02, "target": 0.04, "change": 0.02}, "bbbp": {"source": 0.35, "target": 0.91, "change": 0.56}, "mutageni... | bbbp+plogp+qed | C[NH+]1CCCC2(CC1)C[NH+]=C(N)N2c1ccccc1Cl | CCC1CCCC2(CC1)C[NH+]=C(N)N2c1ccccc1Cl | {
"plogp": {
"source": -8.85,
"target": -5.14,
"change": 3.71
},
"qed": {
"source": 0.62,
"target": 0.88,
"change": 0.26
},
"drd2": {
"source": 0.02,
"target": 0.04,
"change": 0.02
},
"bbbp": {
"source": 0.35,
"target": 0.91,
"change": 0.56
},
"mutagenic... | 2 | val | seen | CCC1CCCC2(CC1)C[NH+]=C(N)N2c1ccccc1Cl | bbbp+plogp+qed |
mumoinstruct:train:625ab007be702879 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Nc1nnc(C2=COCCO2)o1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CC(C)(C)c1ccc(C(=O)Nc2nnc(C3=COCCO3)o2)cc1 </SMILES> | {"source_smiles": "O=C(Nc1nnc(C2=COCCO2)o1)c1ccc(S(=O)(=O)N2CCOCC2)cc1", "properties": {"plogp": {"source": -0.6, "target": 1.06, "change": 1.66}, "qed": {"source": 0.74, "target": 0.93, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.48, "target": 0.87, "change": 0.39}, "mu... | bbbp+plogp+qed | O=C(Nc1nnc(C2=COCCO2)o1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 | CC(C)(C)c1ccc(C(=O)Nc2nnc(C3=COCCO3)o2)cc1 | {
"plogp": {
"source": -0.6,
"target": 1.06,
"change": 1.66
},
"qed": {
"source": 0.74,
"target": 0.93,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.48,
"target": 0.87,
"change": 0.39
},
"mutagenicity": {
... | 4 | val | seen | CC(C)(C)c1ccc(C(=O)Nc2nnc(C3=COCCO3)o2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:7e0c0b25c868f04e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)c1cc(C(=O)NCC(O)CO)cc2c1OCC2(C)C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> CC(C)(C)c1cc(C(=O)NCC2CC2)cc2c1OCC2(C)C </SMILES> | {"source_smiles": "CC(C)(C)c1cc(C(=O)NCC(O)CO)cc2c1OCC2(C)C", "properties": {"plogp": {"source": -0.43, "target": 1.68, "change": 2.11}, "qed": {"source": 0.79, "target": 0.92, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.67, "target": 0.96, "change": 0.29}, "mutagenici... | bbbp+plogp+qed | CC(C)(C)c1cc(C(=O)NCC(O)CO)cc2c1OCC2(C)C | CC(C)(C)c1cc(C(=O)NCC2CC2)cc2c1OCC2(C)C | {
"plogp": {
"source": -0.43,
"target": 1.68,
"change": 2.11
},
"qed": {
"source": 0.79,
"target": 0.92,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.67,
"target": 0.96,
"change": 0.29
},
"mutagenicity"... | 0 | val | seen | CC(C)(C)c1cc(C(=O)NCC2CC2)cc2c1OCC2(C)C | bbbp+plogp+qed |
mumoinstruct:train:a01c1367c4af7218 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(c1ccc2ccccc2c1)S(=O)(=O)c1ccc(C(=O)CCC(=O)[O-])cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> CN(c1ccc2ccccc2c1)S(=O)(=O)c1ccccc1 </SMILES> | {"source_smiles": "CN(c1ccc2ccccc2c1)S(=O)(=O)c1ccc(C(=O)CCC(=O)[O-])cc1", "properties": {"plogp": {"source": 0.89, "target": 2.6, "change": 1.71}, "qed": {"source": 0.57, "target": 0.74, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.53, "target": 0.94, "change": 0.41}, "m... | bbbp+plogp+qed | CN(c1ccc2ccccc2c1)S(=O)(=O)c1ccc(C(=O)CCC(=O)[O-])cc1 | CN(c1ccc2ccccc2c1)S(=O)(=O)c1ccccc1 | {
"plogp": {
"source": 0.89,
"target": 2.6,
"change": 1.71
},
"qed": {
"source": 0.57,
"target": 0.74,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.53,
"target": 0.94,
"change": 0.41
},
"mutagenicity": {
... | 4 | val | seen | CN(c1ccc2ccccc2c1)S(=O)(=O)c1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:ee3432e3a5f5adef | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NC(C)c1ccc(OC2CCN(c3ncnc(N4CCC(C)(O)C4)c3F)C2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(C4CC4)c3F)C2)cc1 </SMILES> | {"source_smiles": "CC(=O)NC(C)c1ccc(OC2CCN(c3ncnc(N4CCC(C)(O)C4)c3F)C2)cc1", "properties": {"plogp": {"source": -0.66, "target": 0.96, "change": 1.62}, "qed": {"source": 0.71, "target": 0.82, "change": 0.11}, "drd2": {"source": 0.02, "target": 0.03, "change": 0.01}, "bbbp": {"source": 0.47, "target": 0.94, "change": 0.... | bbbp+plogp+qed | CC(=O)NC(C)c1ccc(OC2CCN(c3ncnc(N4CCC(C)(O)C4)c3F)C2)cc1 | CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(C4CC4)c3F)C2)cc1 | {
"plogp": {
"source": -0.66,
"target": 0.96,
"change": 1.62
},
"qed": {
"source": 0.71,
"target": 0.82,
"change": 0.11
},
"drd2": {
"source": 0.02,
"target": 0.03,
"change": 0.01
},
"bbbp": {
"source": 0.47,
"target": 0.94,
"change": 0.47
},
"mutagenici... | 4 | val | seen | CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(C4CC4)c3F)C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:1ca20fcf858ed7c8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)Nc1ccc(S(=O)(=O)N2CCCC([NH+]3CCOCC3)C2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 </SMILES> | {"source_smiles": "CC(=O)Nc1ccc(S(=O)(=O)N2CCCC([NH+]3CCOCC3)C2)cc1", "properties": {"plogp": {"source": -2.58, "target": 0.49, "change": 3.07}, "qed": {"source": 0.77, "target": 0.88, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.41, "target": 0.95, "change": 0.54}, "muta... | bbbp+plogp+qed | CC(=O)Nc1ccc(S(=O)(=O)N2CCCC([NH+]3CCOCC3)C2)cc1 | CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 | {
"plogp": {
"source": -2.58,
"target": 0.49,
"change": 3.07
},
"qed": {
"source": 0.77,
"target": 0.88,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.41,
"target": 0.95,
"change": 0.54
},
"mutagenicity": {
... | 1 | val | seen | CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:f90264cf4f795f3c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)n1cc(C#N)c(NC(=O)C(=O)NC2CC[NH+](C3CCCC3)C2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CC1CC1NC(=O)C(=O)Nc1nn(C(C)C)cc1C#N </SMILES> | {"source_smiles": "CC(C)n1cc(C#N)c(NC(=O)C(=O)NC2CC[NH+](C3CCCC3)C2)n1", "properties": {"plogp": {"source": -3.6, "target": -1.78, "change": 1.82}, "qed": {"source": 0.66, "target": 0.8, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.39, "target": 0.92, "change": 0.53}, "mu... | bbbp+plogp+qed | CC(C)n1cc(C#N)c(NC(=O)C(=O)NC2CC[NH+](C3CCCC3)C2)n1 | CC1CC1NC(=O)C(=O)Nc1nn(C(C)C)cc1C#N | {
"plogp": {
"source": -3.6,
"target": -1.78,
"change": 1.82
},
"qed": {
"source": 0.66,
"target": 0.8,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.39,
"target": 0.92,
"change": 0.53
},
"mutagenicity": {
... | 0 | val | seen | CC1CC1NC(=O)C(=O)Nc1nn(C(C)C)cc1C#N | bbbp+plogp+qed |
mumoinstruct:train:c6cbb86a55236077 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+]1CCN(c2ccc(C[NH2+]Cc3ccc(C)c(C)c3)cn2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> Cc1ccc(C[NH2+]Cc2ccc(N3CCCC3)nc2)cc1C </SMILES> | {"source_smiles": "CC[NH+]1CCN(c2ccc(C[NH2+]Cc3ccc(C)c(C)c3)cn2)CC1", "properties": {"plogp": {"source": -2.26, "target": 0.41, "change": 2.67}, "qed": {"source": 0.81, "target": 0.92, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.4, "target": 0.86, "change": 0.46}, "mut... | bbbp+plogp+qed | CC[NH+]1CCN(c2ccc(C[NH2+]Cc3ccc(C)c(C)c3)cn2)CC1 | Cc1ccc(C[NH2+]Cc2ccc(N3CCCC3)nc2)cc1C | {
"plogp": {
"source": -2.26,
"target": 0.41,
"change": 2.67
},
"qed": {
"source": 0.81,
"target": 0.92,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.4,
"target": 0.86,
"change": 0.46
},
"mutagenicity":... | 4 | val | seen | Cc1ccc(C[NH2+]Cc2ccc(N3CCCC3)nc2)cc1C | bbbp+plogp+qed |
mumoinstruct:train:9cf4a0b0943ccf6d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cccc(-c2noc(C(C)NC(=O)NCC3CCC[NH+](C)C3)n2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> COc1cccc(-c2noc(C(C)NC(=O)NC3CCCC3(C)C)n2)c1 </SMILES> | {"source_smiles": "COc1cccc(-c2noc(C(C)NC(=O)NCC3CCC[NH+](C)C3)n2)c1", "properties": {"plogp": {"source": -2.11, "target": 0.78, "change": 2.89}, "qed": {"source": 0.7, "target": 0.85, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.59, "target": 0.95, "change": 0.36}, "muta... | bbbp+plogp+qed | COc1cccc(-c2noc(C(C)NC(=O)NCC3CCC[NH+](C)C3)n2)c1 | COc1cccc(-c2noc(C(C)NC(=O)NC3CCCC3(C)C)n2)c1 | {
"plogp": {
"source": -2.11,
"target": 0.78,
"change": 2.89
},
"qed": {
"source": 0.7,
"target": 0.85,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.59,
"target": 0.95,
"change": 0.36
},
"mutagenicity": {
... | 2 | val | seen | COc1cccc(-c2noc(C(C)NC(=O)NC3CCCC3(C)C)n2)c1 | bbbp+plogp+qed |
mumoinstruct:train:b15411feb80daa1a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(CN2CCN(C(=O)NCc3cccc(C[NH+](C)C)c3)CC2)on1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> Cc1cc(CN2CCN(C(=O)NCc3cccs3)CC2)on1 </SMILES> | {"source_smiles": "Cc1cc(CN2CCN(C(=O)NCc3cccc(C[NH+](C)C)c3)CC2)on1", "properties": {"plogp": {"source": -1.01, "target": 0.83, "change": 1.84}, "qed": {"source": 0.78, "target": 0.94, "change": 0.16}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.44, "target": 0.98, "change": 0.54}, "m... | bbbp+plogp+qed | Cc1cc(CN2CCN(C(=O)NCc3cccc(C[NH+](C)C)c3)CC2)on1 | Cc1cc(CN2CCN(C(=O)NCc3cccs3)CC2)on1 | {
"plogp": {
"source": -1.01,
"target": 0.83,
"change": 1.84
},
"qed": {
"source": 0.78,
"target": 0.94,
"change": 0.16
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.44,
"target": 0.98,
"change": 0.54
},
"mutagenicity... | 2 | val | seen | Cc1cc(CN2CCN(C(=O)NCc3cccs3)CC2)on1 | bbbp+plogp+qed |
mumoinstruct:train:3af61897b0d9f19a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#CC1CCCN1C(=O)C1CCC(COc2cc(C(=O)O)cnc2Cl)N1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> N#CC1CCCN1C(=O)C1CCC(COc2c(Cl)cccc2Cl)N1 </SMILES> | {"source_smiles": "N#CC1CCCN1C(=O)C1CCC(COc2cc(C(=O)O)cnc2Cl)N1", "properties": {"plogp": {"source": -1.49, "target": -0.19, "change": 1.3}, "qed": {"source": 0.74, "target": 0.89, "change": 0.15}, "drd2": {"source": 0.01, "target": 0.02, "change": 0.01}, "bbbp": {"source": 0.18, "target": 0.9, "change": 0.72}, "mutage... | bbbp+plogp+qed | N#CC1CCCN1C(=O)C1CCC(COc2cc(C(=O)O)cnc2Cl)N1 | N#CC1CCCN1C(=O)C1CCC(COc2c(Cl)cccc2Cl)N1 | {
"plogp": {
"source": -1.49,
"target": -0.19,
"change": 1.3
},
"qed": {
"source": 0.74,
"target": 0.89,
"change": 0.15
},
"drd2": {
"source": 0.01,
"target": 0.02,
"change": 0.01
},
"bbbp": {
"source": 0.18,
"target": 0.9,
"change": 0.72
},
"mutagenicit... | 2 | val | seen | N#CC1CCCN1C(=O)C1CCC(COc2c(Cl)cccc2Cl)N1 | bbbp+plogp+qed |
mumoinstruct:train:085547aed6bf9af0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)Cc1ccc(C[NH2+]Cc2cc3ccccc3[nH]c2=O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> O=c1[nH]c2ccccc2cc1C[NH2+]Cc1ccc(F)cc1 </SMILES> | {"source_smiles": "C[NH+](C)Cc1ccc(C[NH2+]Cc2cc3ccccc3[nH]c2=O)cc1", "properties": {"plogp": {"source": -2.0, "target": 0.06, "change": 2.06}, "qed": {"source": 0.61, "target": 0.76, "change": 0.15}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.41, "target": 0.84, "change": 0.43}, "mut... | bbbp+plogp+qed | C[NH+](C)Cc1ccc(C[NH2+]Cc2cc3ccccc3[nH]c2=O)cc1 | O=c1[nH]c2ccccc2cc1C[NH2+]Cc1ccc(F)cc1 | {
"plogp": {
"source": -2,
"target": 0.06,
"change": 2.06
},
"qed": {
"source": 0.61,
"target": 0.76,
"change": 0.15
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.41,
"target": 0.84,
"change": 0.43
},
"mutagenicity": ... | 5 | val | seen | O=c1[nH]c2ccccc2cc1C[NH2+]Cc1ccc(F)cc1 | bbbp+plogp+qed |
mumoinstruct:train:52aa341f22ee1ad8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C([O-])CC(NS(=O)(=O)c1ccc2c(c1)OCCO2)c1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CC(NS(=O)(=O)c1ccc2c(c1)OCCO2)c1ccccc1 </SMILES> | {"source_smiles": "O=C([O-])CC(NS(=O)(=O)c1ccc2c(c1)OCCO2)c1ccccc1", "properties": {"plogp": {"source": -0.94, "target": 1.04, "change": 1.98}, "qed": {"source": 0.81, "target": 0.94, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.57, "target": 0.78, "change": 0.21}, "mutag... | bbbp+plogp+qed | O=C([O-])CC(NS(=O)(=O)c1ccc2c(c1)OCCO2)c1ccccc1 | CC(NS(=O)(=O)c1ccc2c(c1)OCCO2)c1ccccc1 | {
"plogp": {
"source": -0.94,
"target": 1.04,
"change": 1.98
},
"qed": {
"source": 0.81,
"target": 0.94,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.57,
"target": 0.78,
"change": 0.21
},
"mutagenicity": {
... | 2 | val | seen | CC(NS(=O)(=O)c1ccc2c(c1)OCCO2)c1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:e4d587360f5b0d2e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC(=O)N1CCC([NH+]2CCCCC2CC(N)=O)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> CCC(=O)N1CCC([NH+]2CCCCC2Cc2ccccc2)CC1 </SMILES> | {"source_smiles": "CCC(=O)N1CCC([NH+]2CCCCC2CC(N)=O)CC1", "properties": {"plogp": {"source": -3.51, "target": -1.3, "change": 2.21}, "qed": {"source": 0.74, "target": 0.9, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.02, "change": 0.02}, "bbbp": {"source": 0.39, "target": 0.74, "change": 0.35}, "mutagenicity": ... | bbbp+plogp+qed | CCC(=O)N1CCC([NH+]2CCCCC2CC(N)=O)CC1 | CCC(=O)N1CCC([NH+]2CCCCC2Cc2ccccc2)CC1 | {
"plogp": {
"source": -3.51,
"target": -1.3,
"change": 2.21
},
"qed": {
"source": 0.74,
"target": 0.9,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0.02,
"change": 0.02
},
"bbbp": {
"source": 0.39,
"target": 0.74,
"change": 0.35
},
"mutagenicity":... | 0 | val | seen | CCC(=O)N1CCC([NH+]2CCCCC2Cc2ccccc2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:aef165cf12c6a7da | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)NCc2ccccc2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> O=C(COC(=O)c1cccc(C(F)(F)F)c1)NCc1ccccc1 </SMILES> | {"source_smiles": "CN(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)NCc2ccccc2)c1", "properties": {"plogp": {"source": 0.92, "target": 2.26, "change": 1.34}, "qed": {"source": 0.74, "target": 0.85, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.68, "target": 0.98, "change": 0.3}, "mutageni... | bbbp+plogp+qed | CN(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)NCc2ccccc2)c1 | O=C(COC(=O)c1cccc(C(F)(F)F)c1)NCc1ccccc1 | {
"plogp": {
"source": 0.92,
"target": 2.26,
"change": 1.34
},
"qed": {
"source": 0.74,
"target": 0.85,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.68,
"target": 0.98,
"change": 0.3
},
"mutagenicity": {
... | 5 | val | seen | O=C(COC(=O)c1cccc(C(F)(F)F)c1)NCc1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:fb26fbedc4881608 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C([O-])C1([NH2+]C2CC2)CCC(SCCCO)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> O=C([O-])C1([NH2+]C2CC2)CCC(SC2CCCC2)C1 </SMILES> | {"source_smiles": "O=C([O-])C1([NH2+]C2CC2)CCC(SCCCO)C1", "properties": {"plogp": {"source": -4.89, "target": -3.66, "change": 1.23}, "qed": {"source": 0.57, "target": 0.79, "change": 0.22}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.36, "target": 0.59, "change": 0.23}, "mutagenicity": ... | bbbp+plogp+qed | O=C([O-])C1([NH2+]C2CC2)CCC(SCCCO)C1 | O=C([O-])C1([NH2+]C2CC2)CCC(SC2CCCC2)C1 | {
"plogp": {
"source": -4.89,
"target": -3.66,
"change": 1.23
},
"qed": {
"source": 0.57,
"target": 0.79,
"change": 0.22
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.36,
"target": 0.59,
"change": 0.23
},
"mutagenicity": {
... | 4 | val | seen | O=C([O-])C1([NH2+]C2CC2)CCC(SC2CCCC2)C1 | bbbp+plogp+qed |
mumoinstruct:train:3d11173153b28875 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCN(CCO)C(=O)NCC1CC[NH+](C2CC2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should o... | <SMILES> CCN(CCOc1ccccc1)C(=O)NCC1CC[NH+](C2CC2)C1 </SMILES> | {"source_smiles": "CCN(CCO)C(=O)NCC1CC[NH+](C2CC2)C1", "properties": {"plogp": {"source": -4.11, "target": -1.89, "change": 2.22}, "qed": {"source": 0.58, "target": 0.75, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.39, "target": 0.78, "change": 0.39}, "mutagenicity": {"s... | bbbp+plogp+qed | CCN(CCO)C(=O)NCC1CC[NH+](C2CC2)C1 | CCN(CCOc1ccccc1)C(=O)NCC1CC[NH+](C2CC2)C1 | {
"plogp": {
"source": -4.11,
"target": -1.89,
"change": 2.22
},
"qed": {
"source": 0.58,
"target": 0.75,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.39,
"target": 0.78,
"change": 0.39
},
"mutagenicity": {
... | 2 | val | seen | CCN(CCOc1ccccc1)C(=O)NCC1CC[NH+](C2CC2)C1 | bbbp+plogp+qed |
mumoinstruct:train:093cd0b0c4c8313a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> N#CCCN1CCC(n2c(C3CC3)nc3cnc4[nH]ccc4c32)CC1 </SMILES> | {"source_smiles": "CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1", "properties": {"plogp": {"source": -0.37, "target": 1.02, "change": 1.39}, "qed": {"source": 0.65, "target": 0.79, "change": 0.14}, "drd2": {"source": 0.09, "target": 0.67, "change": 0.58}, "bbbp": {"source": 0.71, "target": 0.93, "change": 0.22}, "m... | bbbp+plogp+qed | CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1 | N#CCCN1CCC(n2c(C3CC3)nc3cnc4[nH]ccc4c32)CC1 | {
"plogp": {
"source": -0.37,
"target": 1.02,
"change": 1.39
},
"qed": {
"source": 0.65,
"target": 0.79,
"change": 0.14
},
"drd2": {
"source": 0.09,
"target": 0.67,
"change": 0.58
},
"bbbp": {
"source": 0.71,
"target": 0.93,
"change": 0.22
},
"mutagenici... | 2 | val | seen | N#CCCN1CCC(n2c(C3CC3)nc3cnc4[nH]ccc4c32)CC1 | bbbp+plogp+qed |
mumoinstruct:train:8e19609892c80df8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Nc1ccc2c(c1)OCCO2)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> O=C(Nc1ccc2c(c1)OCCO2)c1ccc(Cl)c(Cl)c1 </SMILES> | {"source_smiles": "O=C(Nc1ccc2c(c1)OCCO2)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1", "properties": {"plogp": {"source": 1.18, "target": 2.77, "change": 1.59}, "qed": {"source": 0.79, "target": 0.91, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.68, "target": 0.95, "change": 0.27}, "... | bbbp+plogp+qed | O=C(Nc1ccc2c(c1)OCCO2)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 | O=C(Nc1ccc2c(c1)OCCO2)c1ccc(Cl)c(Cl)c1 | {
"plogp": {
"source": 1.18,
"target": 2.77,
"change": 1.59
},
"qed": {
"source": 0.79,
"target": 0.91,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.68,
"target": 0.95,
"change": 0.27
},
"mutagenicity": {
... | 0 | val | seen | O=C(Nc1ccc2c(c1)OCCO2)c1ccc(Cl)c(Cl)c1 | bbbp+plogp+qed |
mumoinstruct:train:f3332803c1a04b03 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1c(N2CC3NCCOC3C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> Cc1c(N2CCC2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 </SMILES> | {"source_smiles": "Cc1c(N2CC3NCCOC3C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12", "properties": {"plogp": {"source": -1.4, "target": 0.77, "change": 2.17}, "qed": {"source": 0.83, "target": 0.95, "change": 0.12}, "drd2": {"source": 0.03, "target": 0.01, "change": -0.02}, "bbbp": {"source": 0.39, "target": 0.72, "change": 0.33}... | bbbp+plogp+qed | Cc1c(N2CC3NCCOC3C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 | Cc1c(N2CCC2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 | {
"plogp": {
"source": -1.4,
"target": 0.77,
"change": 2.17
},
"qed": {
"source": 0.83,
"target": 0.95,
"change": 0.12
},
"drd2": {
"source": 0.03,
"target": 0.01,
"change": -0.02
},
"bbbp": {
"source": 0.39,
"target": 0.72,
"change": 0.33
},
"mutagenici... | 5 | val | seen | Cc1c(N2CCC2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 | bbbp+plogp+qed |
mumoinstruct:train:84eb413385761966 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(Nc2ccccc2C(=O)[O-])nc(Nc2ccccc2C(=O)[O-])n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> Cc1cc(Nc2ccccc2C(=O)[O-])nc(N2CCCCC2)n1 </SMILES> | {"source_smiles": "Cc1cc(Nc2ccccc2C(=O)[O-])nc(Nc2ccccc2C(=O)[O-])n1", "properties": {"plogp": {"source": -0.62, "target": 0.41, "change": 1.03}, "qed": {"source": 0.66, "target": 0.93, "change": 0.27}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.28, "target": 0.81, "change": 0.53}, "mut... | bbbp+plogp+qed | Cc1cc(Nc2ccccc2C(=O)[O-])nc(Nc2ccccc2C(=O)[O-])n1 | Cc1cc(Nc2ccccc2C(=O)[O-])nc(N2CCCCC2)n1 | {
"plogp": {
"source": -0.62,
"target": 0.41,
"change": 1.03
},
"qed": {
"source": 0.66,
"target": 0.93,
"change": 0.27
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.28,
"target": 0.81,
"change": 0.53
},
"mutagenicity": {
... | 4 | val | seen | Cc1cc(Nc2ccccc2C(=O)[O-])nc(N2CCCCC2)n1 | bbbp+plogp+qed |
mumoinstruct:train:81c408754e5277fd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)C(CNC(=O)N1CCCC(C(=O)NCC2CC2)C1)C1CCCCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> CC(C)CNC(=O)N1CCCC(C(=O)NCC2CCC2)C1 </SMILES> | {"source_smiles": "C[NH+](C)C(CNC(=O)N1CCCC(C(=O)NCC2CC2)C1)C1CCCCC1", "properties": {"plogp": {"source": -1.76, "target": 0.42, "change": 2.18}, "qed": {"source": 0.62, "target": 0.81, "change": 0.19}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.69, "target": 1.0, "change": 0.31}, "m... | bbbp+plogp+qed | C[NH+](C)C(CNC(=O)N1CCCC(C(=O)NCC2CC2)C1)C1CCCCC1 | CC(C)CNC(=O)N1CCCC(C(=O)NCC2CCC2)C1 | {
"plogp": {
"source": -1.76,
"target": 0.42,
"change": 2.18
},
"qed": {
"source": 0.62,
"target": 0.81,
"change": 0.19
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.69,
"target": 1,
"change": 0.31
},
"mutagenicity": ... | 0 | val | seen | CC(C)CNC(=O)N1CCCC(C(=O)NCC2CCC2)C1 | bbbp+plogp+qed |
mumoinstruct:train:01be6f93b90c47dd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccsc1C(=O)OCC(=O)NCc1ccc(S(N)(=O)=O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> Cc1ccsc1C(=O)OCC(=O)NCc1ccc(F)c(Cl)c1 </SMILES> | {"source_smiles": "Cc1ccsc1C(=O)OCC(=O)NCc1ccc(S(N)(=O)=O)cc1", "properties": {"plogp": {"source": 0.47, "target": 1.99, "change": 1.52}, "qed": {"source": 0.74, "target": 0.85, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.69, "target": 0.97, "change": 0.28}, "mutagenicit... | bbbp+plogp+qed | Cc1ccsc1C(=O)OCC(=O)NCc1ccc(S(N)(=O)=O)cc1 | Cc1ccsc1C(=O)OCC(=O)NCc1ccc(F)c(Cl)c1 | {
"plogp": {
"source": 0.47,
"target": 1.99,
"change": 1.52
},
"qed": {
"source": 0.74,
"target": 0.85,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.69,
"target": 0.97,
"change": 0.28
},
"mutagenicity": {
... | 1 | val | seen | Cc1ccsc1C(=O)OCC(=O)NCc1ccc(F)c(Cl)c1 | bbbp+plogp+qed |
mumoinstruct:train:50ab3971cd1c3d98 | 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> Oc1ccc2c3c1OC1c4[nH]c5ccccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 </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": -25.95, "change": 3.23}, "qed": {"source": 0.16, "target": 0.6, "change": 0.44}, "drd2": {"source": 0.03, "target": 0.98, "change": 0.95}, "bbbp": {"source... | bbbp+plogp+qed | N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1c4[nH]c5ccccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -29.18,
"target": -25.95,
"change": 3.23
},
"qed": {
"source": 0.16,
"target": 0.6,
"change": 0.44
},
"drd2": {
"source": 0.03,
"target": 0.98,
"change": 0.95
},
"bbbp": {
"source": 0.3,
"target": 0.97,
"change": 0.67
},
"mutagenic... | 4 | val | seen | Oc1ccc2c3c1OC1c4[nH]c5ccccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | bbbp+plogp+qed |
mumoinstruct:train:17128c31019e72f5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1c(=O)[nH]c(=O)c2c1nc(N1CCOCC1)n2CC(=O)[O-] </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> Cn1c(=O)[nH]c(=O)c2c1nc(N1CCOCC1)n2CCCl </SMILES> | {"source_smiles": "Cn1c(=O)[nH]c(=O)c2c1nc(N1CCOCC1)n2CC(=O)[O-]", "properties": {"plogp": {"source": -3.49, "target": -1.37, "change": 2.12}, "qed": {"source": 0.64, "target": 0.77, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.54, "target": 0.89, "change": 0.35}, "mutage... | bbbp+plogp+qed | Cn1c(=O)[nH]c(=O)c2c1nc(N1CCOCC1)n2CC(=O)[O-] | Cn1c(=O)[nH]c(=O)c2c1nc(N1CCOCC1)n2CCCl | {
"plogp": {
"source": -3.49,
"target": -1.37,
"change": 2.12
},
"qed": {
"source": 0.64,
"target": 0.77,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.54,
"target": 0.89,
"change": 0.35
},
"mutagenicity": {
... | 5 | val | seen | Cn1c(=O)[nH]c(=O)c2c1nc(N1CCOCC1)n2CCCl | bbbp+plogp+qed |
mumoinstruct:train:61b596801db301a6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1cc(C(=O)Nc2cccc(Cn3cnnc3)c2)c(C(C)(C)C)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> Cn1cc(C(=O)Nc2cccc(OC(F)F)c2)c(C(C)(C)C)n1 </SMILES> | {"source_smiles": "Cn1cc(C(=O)Nc2cccc(Cn3cnnc3)c2)c(C(C)(C)C)n1", "properties": {"plogp": {"source": 0.8, "target": 1.81, "change": 1.01}, "qed": {"source": 0.79, "target": 0.94, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.76, "target": 0.98, "change": 0.22}, "mutagenici... | bbbp+plogp+qed | Cn1cc(C(=O)Nc2cccc(Cn3cnnc3)c2)c(C(C)(C)C)n1 | Cn1cc(C(=O)Nc2cccc(OC(F)F)c2)c(C(C)(C)C)n1 | {
"plogp": {
"source": 0.8,
"target": 1.81,
"change": 1.01
},
"qed": {
"source": 0.79,
"target": 0.94,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.76,
"target": 0.98,
"change": 0.22
},
"mutagenicity": {
... | 5 | val | seen | Cn1cc(C(=O)Nc2cccc(OC(F)F)c2)c(C(C)(C)C)n1 | bbbp+plogp+qed |
mumoinstruct:train:f656fbbcc042b047 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(C3=NOC(CN(C)C)C3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> CC(=O)NCC1CN(c2ccc(-c3cc(C)no3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(C3=NOC(CN(C)C)C3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -1.1, "target": 0.17, "change": 1.27}, "qed": {"source": 0.81, "target": 0.93, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.62, "target": 0.93, "change": 0.31}, "... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(C3=NOC(CN(C)C)C3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(-c3cc(C)no3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.1,
"target": 0.17,
"change": 1.27
},
"qed": {
"source": 0.81,
"target": 0.93,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.62,
"target": 0.93,
"change": 0.31
},
"mutagenicity"... | 4 | val | seen | CC(=O)NCC1CN(c2ccc(-c3cc(C)no3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:1afa7c4e1534cd50 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1nc2n(n1)CCCC2NC(=O)NCC(C)C[NH+]1CCN(C)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CCc1nc2n(n1)CCCC2NC(=O)NCC(C)c1ccc(C)cc1 </SMILES> | {"source_smiles": "CCc1nc2n(n1)CCCC2NC(=O)NCC(C)C[NH+]1CCN(C)CC1", "properties": {"plogp": {"source": -3.82, "target": 0.32, "change": 4.14}, "qed": {"source": 0.63, "target": 0.88, "change": 0.25}, "drd2": {"source": 0.03, "target": 0.01, "change": -0.02}, "bbbp": {"source": 0.43, "target": 0.96, "change": 0.53}, "mut... | bbbp+plogp+qed | CCc1nc2n(n1)CCCC2NC(=O)NCC(C)C[NH+]1CCN(C)CC1 | CCc1nc2n(n1)CCCC2NC(=O)NCC(C)c1ccc(C)cc1 | {
"plogp": {
"source": -3.82,
"target": 0.32,
"change": 4.14
},
"qed": {
"source": 0.63,
"target": 0.88,
"change": 0.25
},
"drd2": {
"source": 0.03,
"target": 0.01,
"change": -0.02
},
"bbbp": {
"source": 0.43,
"target": 0.96,
"change": 0.53
},
"mutagenic... | 0 | val | seen | CCc1nc2n(n1)CCCC2NC(=O)NCC(C)c1ccc(C)cc1 | bbbp+plogp+qed |
mumoinstruct:train:a823349a47b23093 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COCC(C)[NH+]1CCC(n2nccc2NC(=O)c2ccc3c(c2)OCO3)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> O=C(Nc1ccnn1C1CCNCC1)c1ccc2c(c1)OCO2 </SMILES> | {"source_smiles": "COCC(C)[NH+]1CCC(n2nccc2NC(=O)c2ccc3c(c2)OCO3)CC1", "properties": {"plogp": {"source": -1.76, "target": 0.49, "change": 2.25}, "qed": {"source": 0.78, "target": 0.9, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.67, "target": 0.96, "change": 0.29}, "mu... | bbbp+plogp+qed | COCC(C)[NH+]1CCC(n2nccc2NC(=O)c2ccc3c(c2)OCO3)CC1 | O=C(Nc1ccnn1C1CCNCC1)c1ccc2c(c1)OCO2 | {
"plogp": {
"source": -1.76,
"target": 0.49,
"change": 2.25
},
"qed": {
"source": 0.78,
"target": 0.9,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.67,
"target": 0.96,
"change": 0.29
},
"mutagenicity":... | 2 | val | seen | O=C(Nc1ccnn1C1CCNCC1)c1ccc2c(c1)OCO2 | bbbp+plogp+qed |
mumoinstruct:train:d95a5973e461d03c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1C=C(NCc2cccnc2)C(=O)C=C1NCc1cccnc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> O=C1C=C(NCc2cccnc2)C(=O)c2ccccc21 </SMILES> | {"source_smiles": "O=C1C=C(NCc2cccnc2)C(=O)C=C1NCc1cccnc1", "properties": {"plogp": {"source": -0.13, "target": 0.98, "change": 1.11}, "qed": {"source": 0.78, "target": 0.92, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.58, "target": 0.88, "change": 0.3}, "mutagenicity... | bbbp+plogp+qed | O=C1C=C(NCc2cccnc2)C(=O)C=C1NCc1cccnc1 | O=C1C=C(NCc2cccnc2)C(=O)c2ccccc21 | {
"plogp": {
"source": -0.13,
"target": 0.98,
"change": 1.11
},
"qed": {
"source": 0.78,
"target": 0.92,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.58,
"target": 0.88,
"change": 0.3
},
"mutagenicity"... | 2 | val | seen | O=C1C=C(NCc2cccnc2)C(=O)c2ccccc21 | bbbp+plogp+qed |
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