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:5633a4eab15d9e1c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cccc(OCC(O)CN2CCN(CCO)CC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> COc1cccc(OCC(O)CN2CCc3ccccc3C2)c1 </SMILES> | {"source_smiles": "COc1cccc(OCC(O)CN2CCN(CCO)CC2)c1", "properties": {"plogp": {"source": -0.74, "target": 0.99, "change": 1.73}, "qed": {"source": 0.71, "target": 0.89, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.02, "change": 0.02}, "bbbp": {"source": 0.59, "target": 0.91, "change": 0.32}, "mutagenicity": {"s... | bbbp+plogp+qed | COc1cccc(OCC(O)CN2CCN(CCO)CC2)c1 | COc1cccc(OCC(O)CN2CCc3ccccc3C2)c1 | {
"plogp": {
"source": -0.74,
"target": 0.99,
"change": 1.73
},
"qed": {
"source": 0.71,
"target": 0.89,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0.02,
"change": 0.02
},
"bbbp": {
"source": 0.59,
"target": 0.91,
"change": 0.32
},
"mutagenicity"... | 1 | val | seen | COc1cccc(OCC(O)CN2CCc3ccccc3C2)c1 | bbbp+plogp+qed |
mumoinstruct:train:d634d49c9d76a0a9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1C(NCCO)=CC2=NCCn3cnc1c32 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only c... | <SMILES> O=C1C(NCc2ccccc2)=CC2=NCCn3cnc1c32 </SMILES> | {"source_smiles": "O=C1C(NCCO)=CC2=NCCn3cnc1c32", "properties": {"plogp": {"source": -2.57, "target": -0.4, "change": 2.17}, "qed": {"source": 0.73, "target": 0.93, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.47, "target": 0.87, "change": 0.4}, "mutagenicity": {"source": ... | bbbp+plogp+qed | O=C1C(NCCO)=CC2=NCCn3cnc1c32 | O=C1C(NCc2ccccc2)=CC2=NCCn3cnc1c32 | {
"plogp": {
"source": -2.57,
"target": -0.4,
"change": 2.17
},
"qed": {
"source": 0.73,
"target": 0.93,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.47,
"target": 0.87,
"change": 0.4
},
"mutagenicity": {
... | 1 | val | seen | O=C1C(NCc2ccccc2)=CC2=NCCn3cnc1c32 | bbbp+plogp+qed |
mumoinstruct:train:cfb7481f7ce50576 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCCNS3(=O)=O)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> CC(=O)NCC1CN(c2ccc(-n3ccc(C)n3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCCNS3(=O)=O)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -1.71, "target": -0.17, "change": 1.54}, "qed": {"source": 0.78, "target": 0.93, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.51, "target": 0.89, "change": 0.38}, "mut... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCCNS3(=O)=O)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(-n3ccc(C)n3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.71,
"target": -0.17,
"change": 1.54
},
"qed": {
"source": 0.78,
"target": 0.93,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.51,
"target": 0.89,
"change": 0.38
},
"mutagenicity": {
... | 1 | val | seen | CC(=O)NCC1CN(c2ccc(-n3ccc(C)n3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:51b22cb1e292d7fd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CNCCN(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CC1CCN(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)CC1 </SMILES> | {"source_smiles": "CC1CNCCN(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)C1", "properties": {"plogp": {"source": -3.45, "target": 1.67, "change": 5.12}, "qed": {"source": 0.7, "target": 0.82, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.64, "target": 0.89, "change": 0.25}, "mutage... | bbbp+plogp+qed | CC1CNCCN(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)C1 | CC1CCN(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)CC1 | {
"plogp": {
"source": -3.45,
"target": 1.67,
"change": 5.12
},
"qed": {
"source": 0.7,
"target": 0.82,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.64,
"target": 0.89,
"change": 0.25
},
"mutagenicity": {
... | 1 | val | seen | CC1CCN(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:873c46530395a340 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CC1OC(CO)C(O)C(O)C1O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and ... | <SMILES> O=C(CN(CCCl)CCCl)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "O=C(CC1OC(CO)C(O)C(O)C1O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -23.42, "target": -20.43, "change": 2.99}, "qed": {"source": 0.23, "target": 0.43, "change": 0.2}, "drd2": {"source": 0.03, "target": 0.29, "change": 0.26}, "bbbp": {"source": 0.32, "target": 0.8... | bbbp+plogp+qed | O=C(CC1OC(CO)C(O)C(O)C1O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | O=C(CN(CCCl)CCCl)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -23.42,
"target": -20.43,
"change": 2.99
},
"qed": {
"source": 0.23,
"target": 0.43,
"change": 0.2
},
"drd2": {
"source": 0.03,
"target": 0.29,
"change": 0.26
},
"bbbp": {
"source": 0.32,
"target": 0.84,
"change": 0.52
},
"mutageni... | 2 | val | seen | O=C(CN(CCCl)CCCl)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | bbbp+plogp+qed |
mumoinstruct:train:afe3426186de4cca | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1ncc2c1CCCC2[NH2+]CCCO </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only conta... | <SMILES> CC(C)CSCCC[NH2+]C1CCCc2c1cnn2C </SMILES> | {"source_smiles": "Cn1ncc2c1CCCC2[NH2+]CCCO", "properties": {"plogp": {"source": -3.31, "target": -1.51, "change": 1.8}, "qed": {"source": 0.67, "target": 0.78, "change": 0.11}, "drd2": {"source": 0.07, "target": 0.02, "change": -0.05}, "bbbp": {"source": 0.57, "target": 0.95, "change": 0.38}, "mutagenicity": {"source"... | bbbp+plogp+qed | Cn1ncc2c1CCCC2[NH2+]CCCO | CC(C)CSCCC[NH2+]C1CCCc2c1cnn2C | {
"plogp": {
"source": -3.31,
"target": -1.51,
"change": 1.8
},
"qed": {
"source": 0.67,
"target": 0.78,
"change": 0.11
},
"drd2": {
"source": 0.07,
"target": 0.02,
"change": -0.05
},
"bbbp": {
"source": 0.57,
"target": 0.95,
"change": 0.38
},
"mutagenic... | 2 | val | seen | CC(C)CSCCC[NH2+]C1CCCc2c1cnn2C | bbbp+plogp+qed |
mumoinstruct:train:9db8845ddb0aef27 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NNC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> OC(CNCCOc1ccc(Cl)cc1)COc1ccccc1 </SMILES> | {"source_smiles": "NNC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1", "properties": {"plogp": {"source": -0.55, "target": 1.39, "change": 1.94}, "qed": {"source": 0.18, "target": 0.7, "change": 0.52}, "drd2": {"source": 0.32, "target": 0.85, "change": 0.53}, "bbbp": {"source": 0.33, "target": 0.54, "change": 0.21}, "mutagenicity... | bbbp+plogp+qed | NNC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1 | OC(CNCCOc1ccc(Cl)cc1)COc1ccccc1 | {
"plogp": {
"source": -0.55,
"target": 1.39,
"change": 1.94
},
"qed": {
"source": 0.18,
"target": 0.7,
"change": 0.52
},
"drd2": {
"source": 0.32,
"target": 0.85,
"change": 0.53
},
"bbbp": {
"source": 0.33,
"target": 0.54,
"change": 0.21
},
"mutagenicit... | 4 | val | seen | OC(CNCCOc1ccc(Cl)cc1)COc1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:71fd3c9b62769af1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOC(=O)c1c(NC(=O)C2CCCN2S(=O)(=O)c2ccc(F)cc2)sc2c1CC[NH+](C)C2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and incre... | <SMILES> CCOC(=O)c1ccsc1NC(=O)C1CCCN1S(=O)(=O)c1ccc(F)cc1 </SMILES> | {"source_smiles": "CCOC(=O)c1c(NC(=O)C2CCCN2S(=O)(=O)c2ccc(F)cc2)sc2c1CC[NH+](C)C2", "properties": {"plogp": {"source": -1.5, "target": 0.92, "change": 2.42}, "qed": {"source": 0.59, "target": 0.72, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.31, "target": 0.73, "change"... | bbbp+plogp+qed | CCOC(=O)c1c(NC(=O)C2CCCN2S(=O)(=O)c2ccc(F)cc2)sc2c1CC[NH+](C)C2 | CCOC(=O)c1ccsc1NC(=O)C1CCCN1S(=O)(=O)c1ccc(F)cc1 | {
"plogp": {
"source": -1.5,
"target": 0.92,
"change": 2.42
},
"qed": {
"source": 0.59,
"target": 0.72,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.31,
"target": 0.73,
"change": 0.42
},
"mutagenicity": {
... | 2 | val | seen | CCOC(=O)c1ccsc1NC(=O)C1CCCN1S(=O)(=O)c1ccc(F)cc1 | bbbp+plogp+qed |
mumoinstruct:train:3e2ddb1748536107 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+]1CCC(CCNC(=O)NCc2cccc([N+]3=CCCC3)c2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> Cc1cccc(CNC(=O)NCc2cccc([N+]3=CCCC3)c2)c1 </SMILES> | {"source_smiles": "C[NH+]1CCC(CCNC(=O)NCc2cccc([N+]3=CCCC3)c2)CC1", "properties": {"plogp": {"source": -1.78, "target": 1.24, "change": 3.02}, "qed": {"source": 0.67, "target": 0.81, "change": 0.14}, "drd2": {"source": 0.03, "target": 0.0, "change": -0.03}, "bbbp": {"source": 0.51, "target": 0.82, "change": 0.31}, "mut... | bbbp+plogp+qed | C[NH+]1CCC(CCNC(=O)NCc2cccc([N+]3=CCCC3)c2)CC1 | Cc1cccc(CNC(=O)NCc2cccc([N+]3=CCCC3)c2)c1 | {
"plogp": {
"source": -1.78,
"target": 1.24,
"change": 3.02
},
"qed": {
"source": 0.67,
"target": 0.81,
"change": 0.14
},
"drd2": {
"source": 0.03,
"target": 0,
"change": -0.03
},
"bbbp": {
"source": 0.51,
"target": 0.82,
"change": 0.31
},
"mutagenicity... | 5 | val | seen | Cc1cccc(CNC(=O)NCc2cccc([N+]3=CCCC3)c2)c1 | bbbp+plogp+qed |
mumoinstruct:train:2a4f916f995e7184 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C([O-])c1ccc(S(=O)(=O)NCCCn2cccn2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> O=S(=O)(NCCCn1cccn1)c1ccc2c(c1)CCC2 </SMILES> | {"source_smiles": "O=C([O-])c1ccc(S(=O)(=O)NCCCn2cccn2)cc1", "properties": {"plogp": {"source": -1.17, "target": 0.67, "change": 1.84}, "qed": {"source": 0.7, "target": 0.83, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.02, "change": 0.02}, "bbbp": {"source": 0.22, "target": 0.93, "change": 0.71}, "mutagenicity... | bbbp+plogp+qed | O=C([O-])c1ccc(S(=O)(=O)NCCCn2cccn2)cc1 | O=S(=O)(NCCCn1cccn1)c1ccc2c(c1)CCC2 | {
"plogp": {
"source": -1.17,
"target": 0.67,
"change": 1.84
},
"qed": {
"source": 0.7,
"target": 0.83,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0.02,
"change": 0.02
},
"bbbp": {
"source": 0.22,
"target": 0.93,
"change": 0.71
},
"mutagenicity":... | 1 | val | seen | O=S(=O)(NCCCn1cccn1)c1ccc2c(c1)CCC2 | bbbp+plogp+qed |
mumoinstruct:train:cb58fe40672c07a5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCc1ccc(C[NH+]2CCCCC2)cc1)NC1CC(=O)N(C2CC2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> COCc1ccc(CNC(=O)NC2CC(=O)N(C3CC3)C2)cc1 </SMILES> | {"source_smiles": "O=C(NCc1ccc(C[NH+]2CCCCC2)cc1)NC1CC(=O)N(C2CC2)C1", "properties": {"plogp": {"source": -1.87, "target": -0.02, "change": 1.85}, "qed": {"source": 0.69, "target": 0.83, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.56, "target": 0.98, "change": 0.42}, ... | bbbp+plogp+qed | O=C(NCc1ccc(C[NH+]2CCCCC2)cc1)NC1CC(=O)N(C2CC2)C1 | COCc1ccc(CNC(=O)NC2CC(=O)N(C3CC3)C2)cc1 | {
"plogp": {
"source": -1.87,
"target": -0.02,
"change": 1.85
},
"qed": {
"source": 0.69,
"target": 0.83,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.56,
"target": 0.98,
"change": 0.42
},
"mutagenicit... | 1 | val | seen | COCc1ccc(CNC(=O)NC2CC(=O)N(C3CC3)C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:2c7370fc8ffe7b70 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)CSCC(=O)NC1CCSC1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only conta... | <SMILES> O=C(CSCc1ccccc1)NC1CCSC1=O </SMILES> | {"source_smiles": "O=C(O)CSCC(=O)NC1CCSC1=O", "properties": {"plogp": {"source": -1.62, "target": 0.34, "change": 1.96}, "qed": {"source": 0.71, "target": 0.9, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.77, "target": 0.98, "change": 0.21}, "mutagenicity": {"source": 0.3... | bbbp+plogp+qed | O=C(O)CSCC(=O)NC1CCSC1=O | O=C(CSCc1ccccc1)NC1CCSC1=O | {
"plogp": {
"source": -1.62,
"target": 0.34,
"change": 1.96
},
"qed": {
"source": 0.71,
"target": 0.9,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.77,
"target": 0.98,
"change": 0.21
},
"mutagenicity": {
... | 2 | val | seen | O=C(CSCc1ccccc1)NC1CCSC1=O | bbbp+plogp+qed |
mumoinstruct:train:a17ff739d6b940cc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)N1N=C(c2ccc(O)cc2)CC1c1ccc(O)c(O)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> CC(=O)N1N=C(c2ccc(O)cc2)CC1c1cccc(Cl)c1 </SMILES> | {"source_smiles": "CC(=O)N1N=C(c2ccc(O)cc2)CC1c1ccc(O)c(O)c1", "properties": {"plogp": {"source": 0.55, "target": 1.63, "change": 1.08}, "qed": {"source": 0.74, "target": 0.92, "change": 0.18}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.3, "target": 0.5, "change": 0.2}, "mutagenicity... | bbbp+plogp+qed | CC(=O)N1N=C(c2ccc(O)cc2)CC1c1ccc(O)c(O)c1 | CC(=O)N1N=C(c2ccc(O)cc2)CC1c1cccc(Cl)c1 | {
"plogp": {
"source": 0.55,
"target": 1.63,
"change": 1.08
},
"qed": {
"source": 0.74,
"target": 0.92,
"change": 0.18
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.3,
"target": 0.5,
"change": 0.2
},
"mutagenicity": {... | 4 | val | seen | CC(=O)N1N=C(c2ccc(O)cc2)CC1c1cccc(Cl)c1 | bbbp+plogp+qed |
mumoinstruct:train:422ee35ceaf32eed | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(O)CCNC(=O)c1n[nH]c(C(C)C)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only... | <SMILES> CC(C)c1nc(C(=O)NCCC2CCCCC2)n[nH]1 </SMILES> | {"source_smiles": "CC(O)CCNC(=O)c1n[nH]c(C(C)C)n1", "properties": {"plogp": {"source": -1.44, "target": 0.87, "change": 2.31}, "qed": {"source": 0.68, "target": 0.86, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.62, "target": 0.93, "change": 0.31}, "mutagenicity": {"sourc... | bbbp+plogp+qed | CC(O)CCNC(=O)c1n[nH]c(C(C)C)n1 | CC(C)c1nc(C(=O)NCCC2CCCCC2)n[nH]1 | {
"plogp": {
"source": -1.44,
"target": 0.87,
"change": 2.31
},
"qed": {
"source": 0.68,
"target": 0.86,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.62,
"target": 0.93,
"change": 0.31
},
"mutagenicity": {
... | 4 | val | seen | CC(C)c1nc(C(=O)NCCC2CCCCC2)n[nH]1 | bbbp+plogp+qed |
mumoinstruct:train:049c0fee4f76a4d3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CC(C)O)CC3)cc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCSCC3)cc21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CC(C)O)CC3)cc21", "properties": {"plogp": {"source": -0.39, "target": 0.77, "change": 1.16}, "qed": {"source": 0.82, "target": 0.93, "change": 0.11}, "drd2": {"source": 0.03, "target": 0.0, "change": -0.03}, "bbbp": {"source": 0.17, "target": 0.45, "change": 0.28}, "... | bbbp+plogp+qed | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CC(C)O)CC3)cc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCSCC3)cc21 | {
"plogp": {
"source": -0.39,
"target": 0.77,
"change": 1.16
},
"qed": {
"source": 0.82,
"target": 0.93,
"change": 0.11
},
"drd2": {
"source": 0.03,
"target": 0,
"change": -0.03
},
"bbbp": {
"source": 0.17,
"target": 0.45,
"change": 0.28
},
"mutagenicity... | 2 | val | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCSCC3)cc21 | bbbp+plogp+qed |
mumoinstruct:train:e37784c3bb3b5878 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CCN(Cc2ccccc2)CC1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> O=C(NC1CCN(Cc2ccccc2)CC1)c1ccccc1Cl </SMILES> | {"source_smiles": "O=C(NC1CCN(Cc2ccccc2)CC1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl", "properties": {"plogp": {"source": 1.5, "target": 2.76, "change": 1.26}, "qed": {"source": 0.69, "target": 0.93, "change": 0.24}, "drd2": {"source": 0.01, "target": 0.29, "change": 0.28}, "bbbp": {"source": 0.77, "target": 0.98, "change": 0.21}... | bbbp+plogp+qed | O=C(NC1CCN(Cc2ccccc2)CC1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl | O=C(NC1CCN(Cc2ccccc2)CC1)c1ccccc1Cl | {
"plogp": {
"source": 1.5,
"target": 2.76,
"change": 1.26
},
"qed": {
"source": 0.69,
"target": 0.93,
"change": 0.24
},
"drd2": {
"source": 0.01,
"target": 0.29,
"change": 0.28
},
"bbbp": {
"source": 0.77,
"target": 0.98,
"change": 0.21
},
"mutagenicity... | 2 | val | seen | O=C(NC1CCN(Cc2ccccc2)CC1)c1ccccc1Cl | bbbp+plogp+qed |
mumoinstruct:train:6152c6fa7b5431cb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1c2c([nH]c(=O)c1C(=O)[O-])CC(C)(C)CC2=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> CCCNC(=O)c1c(C)c2c([nH]c1=O)CC(C)(C)CC2=O </SMILES> | {"source_smiles": "Cc1c2c([nH]c(=O)c1C(=O)[O-])CC(C)(C)CC2=O", "properties": {"plogp": {"source": -1.54, "target": 0.39, "change": 1.93}, "qed": {"source": 0.77, "target": 0.89, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.63, "target": 0.95, "change": 0.32}, "mutagenic... | bbbp+plogp+qed | Cc1c2c([nH]c(=O)c1C(=O)[O-])CC(C)(C)CC2=O | CCCNC(=O)c1c(C)c2c([nH]c1=O)CC(C)(C)CC2=O | {
"plogp": {
"source": -1.54,
"target": 0.39,
"change": 1.93
},
"qed": {
"source": 0.77,
"target": 0.89,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.63,
"target": 0.95,
"change": 0.32
},
"mutagenicity"... | 0 | val | seen | CCCNC(=O)c1c(C)c2c([nH]c1=O)CC(C)(C)CC2=O | bbbp+plogp+qed |
mumoinstruct:train:2957f200389ec017 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1c2ccccc2S(=O)(=O)N1CCO </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only con... | <SMILES> O=C1c2ccccc2S(=O)(=O)N1CCOc1ccccc1 </SMILES> | {"source_smiles": "O=C1c2ccccc2S(=O)(=O)N1CCO", "properties": {"plogp": {"source": -0.8, "target": 1.01, "change": 1.81}, "qed": {"source": 0.76, "target": 0.87, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.69, "target": 0.92, "change": 0.23}, "mutagenicity": {"source": 0... | bbbp+plogp+qed | O=C1c2ccccc2S(=O)(=O)N1CCO | O=C1c2ccccc2S(=O)(=O)N1CCOc1ccccc1 | {
"plogp": {
"source": -0.8,
"target": 1.01,
"change": 1.81
},
"qed": {
"source": 0.76,
"target": 0.87,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.69,
"target": 0.92,
"change": 0.23
},
"mutagenicity": {
... | 2 | val | seen | O=C1c2ccccc2S(=O)(=O)N1CCOc1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:1f52bfd371c7d32b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#Cc1nc(N)ncc1Oc1c(C2CCC2)ccc(-c2cnc(N)cn2)c1F </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> Nc1cnc(-c2ccc(C3CCC3)c(OCC3CC3)c2F)cn1 </SMILES> | {"source_smiles": "N#Cc1nc(N)ncc1Oc1c(C2CCC2)ccc(-c2cnc(N)cn2)c1F", "properties": {"plogp": {"source": 0.56, "target": 1.6, "change": 1.04}, "qed": {"source": 0.71, "target": 0.91, "change": 0.2}, "drd2": {"source": 0.01, "target": 0.02, "change": 0.01}, "bbbp": {"source": 0.69, "target": 0.95, "change": 0.26}, "mutage... | bbbp+plogp+qed | N#Cc1nc(N)ncc1Oc1c(C2CCC2)ccc(-c2cnc(N)cn2)c1F | Nc1cnc(-c2ccc(C3CCC3)c(OCC3CC3)c2F)cn1 | {
"plogp": {
"source": 0.56,
"target": 1.6,
"change": 1.04
},
"qed": {
"source": 0.71,
"target": 0.91,
"change": 0.2
},
"drd2": {
"source": 0.01,
"target": 0.02,
"change": 0.01
},
"bbbp": {
"source": 0.69,
"target": 0.95,
"change": 0.26
},
"mutagenicity"... | 4 | val | seen | Nc1cnc(-c2ccc(C3CCC3)c(OCC3CC3)c2F)cn1 | bbbp+plogp+qed |
mumoinstruct:train:9f6a30daca7924fa | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Nc1ccc(-n2cnnn2)cc1)C(c1ccccc1)n1cccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> O=C(Nc1ccc(Br)cc1)C(c1ccccc1)n1cccc1 </SMILES> | {"source_smiles": "O=C(Nc1ccc(-n2cnnn2)cc1)C(c1ccccc1)n1cccc1", "properties": {"plogp": {"source": 0.68, "target": 2.29, "change": 1.61}, "qed": {"source": 0.6, "target": 0.74, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.68, "target": 0.92, "change": 0.24}, "mutagenicity... | bbbp+plogp+qed | O=C(Nc1ccc(-n2cnnn2)cc1)C(c1ccccc1)n1cccc1 | O=C(Nc1ccc(Br)cc1)C(c1ccccc1)n1cccc1 | {
"plogp": {
"source": 0.68,
"target": 2.29,
"change": 1.61
},
"qed": {
"source": 0.6,
"target": 0.74,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.68,
"target": 0.92,
"change": 0.24
},
"mutagenicity": {
... | 5 | val | seen | O=C(Nc1ccc(Br)cc1)C(c1ccccc1)n1cccc1 | 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> CCOC(=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": 1.04, "change": 1.11}, "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": 0.92, "change": 0.3}, "mutagenicity": {"... | bbbp+plogp+qed | O=C(Cn1cccc(NC(=O)c2ccccc2)c1=O)NCCO | CCOC(=O)Cn1cccc(NC(=O)c2ccccc2)c1=O | {
"plogp": {
"source": -0.07,
"target": 1.04,
"change": 1.11
},
"qed": {
"source": 0.71,
"target": 0.85,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.62,
"target": 0.92,
"change": 0.3
},
"mutagenicity": {
... | 0 | val | seen | CCOC(=O)Cn1cccc(NC(=O)c2ccccc2)c1=O | bbbp+plogp+qed |
mumoinstruct:train:1a3fc571b2327b9c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+]1C2CCCC1CC(NC(=O)Nc1cnc(-c3ccccc3)s1)C2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CN1CC(NC(=O)Nc2cnc(-c3ccccc3)s2)CCC1=O </SMILES> | {"source_smiles": "C[NH+]1C2CCCC1CC(NC(=O)Nc1cnc(-c3ccccc3)s1)C2", "properties": {"plogp": {"source": -1.99, "target": 0.39, "change": 2.38}, "qed": {"source": 0.79, "target": 0.91, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.67, "target": 0.98, "change": 0.31}, "muta... | bbbp+plogp+qed | C[NH+]1C2CCCC1CC(NC(=O)Nc1cnc(-c3ccccc3)s1)C2 | CN1CC(NC(=O)Nc2cnc(-c3ccccc3)s2)CCC1=O | {
"plogp": {
"source": -1.99,
"target": 0.39,
"change": 2.38
},
"qed": {
"source": 0.79,
"target": 0.91,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.67,
"target": 0.98,
"change": 0.31
},
"mutagenicity... | 5 | val | seen | CN1CC(NC(=O)Nc2cnc(-c3ccccc3)s2)CCC1=O | bbbp+plogp+qed |
mumoinstruct:train:fb3f0eae94ead5b1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(OC6OC(C(=O)O)C(O)C(O)C6O)c4OC2C(O)C=CC3C1C5 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase ... | <SMILES> CN1CCC23c4c5ccc(-c6ccccc6)c4OC2C(O)C=CC3C1C5 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(OC6OC(C(=O)O)C(O)C(O)C6O)c4OC2C(O)C=CC3C1C5", "properties": {"plogp": {"source": -30.29, "target": -26.19, "change": 4.1}, "qed": {"source": 0.35, "target": 0.81, "change": 0.46}, "drd2": {"source": 0.02, "target": 0.33, "change": 0.31}, "bbbp": {"source": 0.51, "target": 0.98, "chang... | bbbp+plogp+qed | CN1CCC23c4c5ccc(OC6OC(C(=O)O)C(O)C(O)C6O)c4OC2C(O)C=CC3C1C5 | CN1CCC23c4c5ccc(-c6ccccc6)c4OC2C(O)C=CC3C1C5 | {
"plogp": {
"source": -30.29,
"target": -26.19,
"change": 4.1
},
"qed": {
"source": 0.35,
"target": 0.81,
"change": 0.46
},
"drd2": {
"source": 0.02,
"target": 0.33,
"change": 0.31
},
"bbbp": {
"source": 0.51,
"target": 0.98,
"change": 0.47
},
"mutageni... | 5 | val | seen | CN1CCC23c4c5ccc(-c6ccccc6)c4OC2C(O)C=CC3C1C5 | bbbp+plogp+qed |
mumoinstruct:train:d3dae6ce8f526308 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)C(CNC(=O)C1CC(=O)N(Cc2ccccn2)C1)c1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> O=C(Nc1ccccn1)C1CC(=O)N(Cc2ccccn2)C1 </SMILES> | {"source_smiles": "C[NH+](C)C(CNC(=O)C1CC(=O)N(Cc2ccccn2)C1)c1ccccc1", "properties": {"plogp": {"source": -1.96, "target": 0.09, "change": 2.05}, "qed": {"source": 0.75, "target": 0.93, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.25, "target": 0.94, "change": 0.69}, "mut... | bbbp+plogp+qed | C[NH+](C)C(CNC(=O)C1CC(=O)N(Cc2ccccn2)C1)c1ccccc1 | O=C(Nc1ccccn1)C1CC(=O)N(Cc2ccccn2)C1 | {
"plogp": {
"source": -1.96,
"target": 0.09,
"change": 2.05
},
"qed": {
"source": 0.75,
"target": 0.93,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.25,
"target": 0.94,
"change": 0.69
},
"mutagenicity": {
... | 5 | val | seen | O=C(Nc1ccccn1)C1CC(=O)N(Cc2ccccn2)C1 | bbbp+plogp+qed |
mumoinstruct:train:4facce99d93bb015 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)Oc1ccc(OS(N)(=O)=O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> NS(=O)(=O)Oc1ccc(Br)cc1 </SMILES> | {"source_smiles": "NS(=O)(=O)Oc1ccc(OS(N)(=O)=O)cc1", "properties": {"plogp": {"source": -1.43, "target": 0.49, "change": 1.92}, "qed": {"source": 0.71, "target": 0.85, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.54, "target": 0.92, "change": 0.38}, "mutagenicity": {"sou... | bbbp+plogp+qed | NS(=O)(=O)Oc1ccc(OS(N)(=O)=O)cc1 | NS(=O)(=O)Oc1ccc(Br)cc1 | {
"plogp": {
"source": -1.43,
"target": 0.49,
"change": 1.92
},
"qed": {
"source": 0.71,
"target": 0.85,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.54,
"target": 0.92,
"change": 0.38
},
"mutagenicity": {
... | 1 | val | seen | NS(=O)(=O)Oc1ccc(Br)cc1 | bbbp+plogp+qed |
mumoinstruct:train:2c36bbfffd03c97a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc(NC(=O)c2ccc(S(N)(=O)=O)cc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> NS(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc(NC(=O)c2ccc(S(N)(=O)=O)cc2)cc1", "properties": {"plogp": {"source": 0.2, "target": 1.5, "change": 1.3}, "qed": {"source": 0.72, "target": 0.89, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.49, "target": 0.79, "change": 0.3}, "mutagenicit... | bbbp+plogp+qed | NS(=O)(=O)c1ccc(NC(=O)c2ccc(S(N)(=O)=O)cc2)cc1 | NS(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1 | {
"plogp": {
"source": 0.2,
"target": 1.5,
"change": 1.3
},
"qed": {
"source": 0.72,
"target": 0.89,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.49,
"target": 0.79,
"change": 0.3
},
"mutagenicity": {
"so... | 2 | val | seen | NS(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:908b7be6f2eef921 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1OC(=O)N2c3ccc(-c4ccc(N5CCOC5=O)cn4)cc3OCC12 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> CC(=O)NCC1OC(=O)N2c3ccc(-c4ccccc4)cc3OCC12 </SMILES> | {"source_smiles": "CC(=O)NCC1OC(=O)N2c3ccc(-c4ccc(N5CCOC5=O)cn4)cc3OCC12", "properties": {"plogp": {"source": -0.91, "target": 0.13, "change": 1.04}, "qed": {"source": 0.8, "target": 0.93, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.53, "target": 0.91, "change": 0.38}, "... | bbbp+plogp+qed | CC(=O)NCC1OC(=O)N2c3ccc(-c4ccc(N5CCOC5=O)cn4)cc3OCC12 | CC(=O)NCC1OC(=O)N2c3ccc(-c4ccccc4)cc3OCC12 | {
"plogp": {
"source": -0.91,
"target": 0.13,
"change": 1.04
},
"qed": {
"source": 0.8,
"target": 0.93,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.53,
"target": 0.91,
"change": 0.38
},
"mutagenicity": {
... | 5 | val | seen | CC(=O)NCC1OC(=O)N2c3ccc(-c4ccccc4)cc3OCC12 | bbbp+plogp+qed |
mumoinstruct:train:ad47762a3f46aeb0 | 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> Oc1ccc2c3c1OC1c4ncccc4CC4(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": -26.85, "change": 2.33}, "qed": {"source": 0.16, "target": 0.84, "change": 0.68}, "drd2": {"source": 0.03, "target": 0.99, "change": 0.96}, "bbbp": {"sourc... | bbbp+plogp+qed | N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1c4ncccc4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -29.18,
"target": -26.85,
"change": 2.33
},
"qed": {
"source": 0.16,
"target": 0.84,
"change": 0.68
},
"drd2": {
"source": 0.03,
"target": 0.99,
"change": 0.96
},
"bbbp": {
"source": 0.3,
"target": 0.97,
"change": 0.67
},
"mutageni... | 2 | val | seen | Oc1ccc2c3c1OC1c4ncccc4CC4(O)C(C2)N(CC2CC2)CCC314 | bbbp+plogp+qed |
mumoinstruct:train:eecb6c8a71a822c9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+]1CCN(c2ccccc2NC(=O)NCc2ccc3c(c2)OCO3)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> CCc1ccccc1NC(=O)NCc1ccc2c(c1)OCO2 </SMILES> | {"source_smiles": "C[NH+]1CCN(c2ccccc2NC(=O)NCc2ccc3c(c2)OCO3)CC1", "properties": {"plogp": {"source": -0.74, "target": 2.17, "change": 2.91}, "qed": {"source": 0.75, "target": 0.91, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.75, "target": 0.99, "change": 0.24}, "mutage... | bbbp+plogp+qed | C[NH+]1CCN(c2ccccc2NC(=O)NCc2ccc3c(c2)OCO3)CC1 | CCc1ccccc1NC(=O)NCc1ccc2c(c1)OCO2 | {
"plogp": {
"source": -0.74,
"target": 2.17,
"change": 2.91
},
"qed": {
"source": 0.75,
"target": 0.91,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.75,
"target": 0.99,
"change": 0.24
},
"mutagenicity": {
... | 5 | val | seen | CCc1ccccc1NC(=O)NCc1ccc2c(c1)OCO2 | bbbp+plogp+qed |
mumoinstruct:train:8b0b2edf0d39011c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2c(c1)=C(CCNC(=O)CCc1c(C)c3cc4c(C)coc4c(C)c3oc1=O)C[NH+]=2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and inc... | <SMILES> CCCNC(=O)CCc1c(C)c2cc3c(C)coc3c(C)c2oc1=O </SMILES> | {"source_smiles": "COc1ccc2c(c1)=C(CCNC(=O)CCc1c(C)c3cc4c(C)coc4c(C)c3oc1=O)C[NH+]=2", "properties": {"plogp": {"source": -1.15, "target": 1.75, "change": 2.9}, "qed": {"source": 0.4, "target": 0.71, "change": 0.31}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.41, "target": 0.9, "chan... | bbbp+plogp+qed | COc1ccc2c(c1)=C(CCNC(=O)CCc1c(C)c3cc4c(C)coc4c(C)c3oc1=O)C[NH+]=2 | CCCNC(=O)CCc1c(C)c2cc3c(C)coc3c(C)c2oc1=O | {
"plogp": {
"source": -1.15,
"target": 1.75,
"change": 2.9
},
"qed": {
"source": 0.4,
"target": 0.71,
"change": 0.31
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.41,
"target": 0.9,
"change": 0.49
},
"mutagenicity": ... | 0 | val | seen | CCCNC(=O)CCc1c(C)c2cc3c(C)coc3c(C)c2oc1=O | bbbp+plogp+qed |
mumoinstruct:train:d7db9833aeb7d895 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1[NH2+]CCC1C(=O)N(CCO)C1CCCCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> CC1[NH2+]CCC1C(=O)N(CCOc1ccccc1)C1CCCCC1 </SMILES> | {"source_smiles": "CC1[NH2+]CCC1C(=O)N(CCO)C1CCCCC1", "properties": {"plogp": {"source": -2.82, "target": -0.77, "change": 2.05}, "qed": {"source": 0.75, "target": 0.87, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.54, "target": 0.77, "change": 0.23}, "mutagenicity": {"so... | bbbp+plogp+qed | CC1[NH2+]CCC1C(=O)N(CCO)C1CCCCC1 | CC1[NH2+]CCC1C(=O)N(CCOc1ccccc1)C1CCCCC1 | {
"plogp": {
"source": -2.82,
"target": -0.77,
"change": 2.05
},
"qed": {
"source": 0.75,
"target": 0.87,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.54,
"target": 0.77,
"change": 0.23
},
"mutagenicity": {
... | 1 | val | seen | CC1[NH2+]CCC1C(=O)N(CCOc1ccccc1)C1CCCCC1 | bbbp+plogp+qed |
mumoinstruct:train:dfd118d1261356cb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1cc(Nc2cc(=O)n(CC#CCO)c(=O)[nH]2)ccc1C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> CCc1cc(Nc2cc(=O)n(CC)c(=O)[nH]2)ccc1C </SMILES> | {"source_smiles": "CCc1cc(Nc2cc(=O)n(CC#CCO)c(=O)[nH]2)ccc1C", "properties": {"plogp": {"source": -0.46, "target": 0.72, "change": 1.18}, "qed": {"source": 0.74, "target": 0.9, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.68, "target": 0.92, "change": 0.24}, "mutagenicity... | bbbp+plogp+qed | CCc1cc(Nc2cc(=O)n(CC#CCO)c(=O)[nH]2)ccc1C | CCc1cc(Nc2cc(=O)n(CC)c(=O)[nH]2)ccc1C | {
"plogp": {
"source": -0.46,
"target": 0.72,
"change": 1.18
},
"qed": {
"source": 0.74,
"target": 0.9,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.68,
"target": 0.92,
"change": 0.24
},
"mutagenicity": {
... | 4 | val | seen | CCc1cc(Nc2cc(=O)n(CC)c(=O)[nH]2)ccc1C | bbbp+plogp+qed |
mumoinstruct:train:1f2730f70b8a6ec1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(C2CC(c3ccccc3)=NN2C(=O)CCCC(=O)[O-])cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> COc1ccc(C2CC(c3ccccc3)=NN2C(C)=O)cc1 </SMILES> | {"source_smiles": "COc1ccc(C2CC(c3ccccc3)=NN2C(=O)CCCC(=O)[O-])cc1", "properties": {"plogp": {"source": 0.24, "target": 1.66, "change": 1.42}, "qed": {"source": 0.75, "target": 0.87, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.56, "target": 0.88, "change": 0.32}, "mutage... | bbbp+plogp+qed | COc1ccc(C2CC(c3ccccc3)=NN2C(=O)CCCC(=O)[O-])cc1 | COc1ccc(C2CC(c3ccccc3)=NN2C(C)=O)cc1 | {
"plogp": {
"source": 0.24,
"target": 1.66,
"change": 1.42
},
"qed": {
"source": 0.75,
"target": 0.87,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.56,
"target": 0.88,
"change": 0.32
},
"mutagenicity": {
... | 2 | val | seen | COc1ccc(C2CC(c3ccccc3)=NN2C(C)=O)cc1 | bbbp+plogp+qed |
mumoinstruct:train:e5b857e3a0b8008c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CN1C(=O)C(=Cc2cccs2)SC1=S)Nc1ccc(O)cc1C(=O)[O-] </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> O=C(CN1C(=O)C(=Cc2cccs2)SC1=S)Nc1cc(Cl)cc(Cl)c1 </SMILES> | {"source_smiles": "O=C(CN1C(=O)C(=Cc2cccs2)SC1=S)Nc1ccc(O)cc1C(=O)[O-]", "properties": {"plogp": {"source": -0.1, "target": 2.67, "change": 2.77}, "qed": {"source": 0.43, "target": 0.56, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.28, "target": 0.93, "change": 0.65}, "mu... | bbbp+plogp+qed | O=C(CN1C(=O)C(=Cc2cccs2)SC1=S)Nc1ccc(O)cc1C(=O)[O-] | O=C(CN1C(=O)C(=Cc2cccs2)SC1=S)Nc1cc(Cl)cc(Cl)c1 | {
"plogp": {
"source": -0.1,
"target": 2.67,
"change": 2.77
},
"qed": {
"source": 0.43,
"target": 0.56,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.28,
"target": 0.93,
"change": 0.65
},
"mutagenicity": {
... | 1 | val | seen | O=C(CN1C(=O)C(=Cc2cccs2)SC1=S)Nc1cc(Cl)cc(Cl)c1 | bbbp+plogp+qed |
mumoinstruct:train:f04a2c8c8ef6715e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)c4cc(C(=O)O)no4)CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and incr... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(C)o4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)c4cc(C(=O)O)no4)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -0.97, "target": 0.35, "change": 1.32}, "qed": {"source": 0.62, "target": 0.76, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.28, "change": 0.28}, "bbbp": {"source": 0.17, "target": 0.55, "cha... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)c4cc(C(=O)O)no4)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(C)o4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -0.97,
"target": 0.35,
"change": 1.32
},
"qed": {
"source": 0.62,
"target": 0.76,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0.28,
"change": 0.28
},
"bbbp": {
"source": 0.17,
"target": 0.55,
"change": 0.38
},
"mutagenicity"... | 4 | val | seen | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(C)o4)CC3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:46ed4be9ef573ecd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NC(C)c1ccc(OC2CCN(c3ncnc(N4CC5COCC5C4)c3F)C2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> CC(=O)NC(C)c1ccc(OC2CCN(c3ncnc(C4CC4)c3F)C2)cc1 </SMILES> | {"source_smiles": "CC(=O)NC(C)c1ccc(OC2CCN(c3ncnc(N4CC5COCC5C4)c3F)C2)cc1", "properties": {"plogp": {"source": -0.86, "target": 0.48, "change": 1.34}, "qed": {"source": 0.72, "target": 0.83, "change": 0.11}, "drd2": {"source": 0.02, "target": 0.0, "change": -0.02}, "bbbp": {"source": 0.65, "target": 0.95, "change": 0.3... | bbbp+plogp+qed | CC(=O)NC(C)c1ccc(OC2CCN(c3ncnc(N4CC5COCC5C4)c3F)C2)cc1 | CC(=O)NC(C)c1ccc(OC2CCN(c3ncnc(C4CC4)c3F)C2)cc1 | {
"plogp": {
"source": -0.86,
"target": 0.48,
"change": 1.34
},
"qed": {
"source": 0.72,
"target": 0.83,
"change": 0.11
},
"drd2": {
"source": 0.02,
"target": 0,
"change": -0.02
},
"bbbp": {
"source": 0.65,
"target": 0.95,
"change": 0.3
},
"mutagenicity"... | 4 | val | seen | CC(=O)NC(C)c1ccc(OC2CCN(c3ncnc(C4CC4)c3F)C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:325756c02a24b3ae | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)CNC(=O)C(=O)NCC1CCCN1S(=O)(=O)c1cccs1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> O=C(NCC1CCCN1S(=O)(=O)c1cccs1)c1ccc(Cl)cc1 </SMILES> | {"source_smiles": "CC(C)CNC(=O)C(=O)NCC1CCCN1S(=O)(=O)c1cccs1", "properties": {"plogp": {"source": -0.74, "target": 1.15, "change": 1.89}, "qed": {"source": 0.72, "target": 0.86, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.71, "target": 0.91, "change": 0.2}, "mutagenicit... | bbbp+plogp+qed | CC(C)CNC(=O)C(=O)NCC1CCCN1S(=O)(=O)c1cccs1 | O=C(NCC1CCCN1S(=O)(=O)c1cccs1)c1ccc(Cl)cc1 | {
"plogp": {
"source": -0.74,
"target": 1.15,
"change": 1.89
},
"qed": {
"source": 0.72,
"target": 0.86,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.71,
"target": 0.91,
"change": 0.2
},
"mutagenicity": {
... | 5 | val | seen | O=C(NCC1CCCN1S(=O)(=O)c1cccs1)c1ccc(Cl)cc1 | bbbp+plogp+qed |
mumoinstruct:train:b332ec720b1a7768 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNC(=O)Oc1ccc(C(=O)O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only conta... | <SMILES> CNC(=O)Oc1ccc(-c2ccccc2)cc1 </SMILES> | {"source_smiles": "CNC(=O)Oc1ccc(C(=O)O)cc1", "properties": {"plogp": {"source": 0.84, "target": 2.39, "change": 1.55}, "qed": {"source": 0.74, "target": 0.86, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.59, "target": 0.93, "change": 0.34}, "mutagenicity": {"source": 0.2... | bbbp+plogp+qed | CNC(=O)Oc1ccc(C(=O)O)cc1 | CNC(=O)Oc1ccc(-c2ccccc2)cc1 | {
"plogp": {
"source": 0.84,
"target": 2.39,
"change": 1.55
},
"qed": {
"source": 0.74,
"target": 0.86,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.59,
"target": 0.93,
"change": 0.34
},
"mutagenicity": {
... | 0 | val | seen | CNC(=O)Oc1ccc(-c2ccccc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:ef19f662d3534275 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CC(c2ccc(N3CC(CNC(C)=O)OC3=O)cc2F)=NO1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> CC(=O)NCC1CN(c2ccc(-c3nncs3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CC(c2ccc(N3CC(CNC(C)=O)OC3=O)cc2F)=NO1", "properties": {"plogp": {"source": -1.36, "target": -0.36, "change": 1.0}, "qed": {"source": 0.75, "target": 0.92, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.55, "target": 0.8, "change": 0.25}, "mutag... | bbbp+plogp+qed | CC(=O)NCC1CC(c2ccc(N3CC(CNC(C)=O)OC3=O)cc2F)=NO1 | CC(=O)NCC1CN(c2ccc(-c3nncs3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.36,
"target": -0.36,
"change": 1
},
"qed": {
"source": 0.75,
"target": 0.92,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.55,
"target": 0.8,
"change": 0.25
},
"mutagenicity": {
"... | 0 | val | seen | CC(=O)NCC1CN(c2ccc(-c3nncs3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:1b8bf88a8593b6af | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (pena... | <SMILES> Cc1[nH]c2c(c1-c1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4", "properties": {"plogp": {"source": -28.81, "target": -18.58, "change": 10.23}, "qed": {"source": 0.26, "target": 0.55, "change": 0.29}, "drd2": {"source": 0.04, "target": 0.93, "change": 0.89}, "bbbp": {"source": 0... | bbbp+plogp+qed | Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 | Cc1[nH]c2c(c1-c1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | {
"plogp": {
"source": -28.81,
"target": -18.58,
"change": 10.23
},
"qed": {
"source": 0.26,
"target": 0.55,
"change": 0.29
},
"drd2": {
"source": 0.04,
"target": 0.93,
"change": 0.89
},
"bbbp": {
"source": 0.57,
"target": 0.94,
"change": 0.37
},
"mutage... | 2 | val | seen | Cc1[nH]c2c(c1-c1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | bbbp+plogp+qed |
mumoinstruct:train:9cfaf5f45558e578 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+]1CCN(C(=O)CCCn2nnnc2C[NH+]2CCOCC2)CC1c1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> O=C(CCCn1nnnc1C[NH+]1CCOCC1)N1CCC(c2ccccc2F)C1 </SMILES> | {"source_smiles": "C[NH+]1CCN(C(=O)CCCn2nnnc2C[NH+]2CCOCC2)CC1c1ccccc1", "properties": {"plogp": {"source": -5.22, "target": -2.56, "change": 2.66}, "qed": {"source": 0.55, "target": 0.71, "change": 0.16}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.18, "target": 0.7, "change": 0.52}, ... | bbbp+plogp+qed | C[NH+]1CCN(C(=O)CCCn2nnnc2C[NH+]2CCOCC2)CC1c1ccccc1 | O=C(CCCn1nnnc1C[NH+]1CCOCC1)N1CCC(c2ccccc2F)C1 | {
"plogp": {
"source": -5.22,
"target": -2.56,
"change": 2.66
},
"qed": {
"source": 0.55,
"target": 0.71,
"change": 0.16
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.18,
"target": 0.7,
"change": 0.52
},
"mutagenicity"... | 1 | val | seen | O=C(CCCn1nnnc1C[NH+]1CCOCC1)N1CCC(c2ccccc2F)C1 | bbbp+plogp+qed |
mumoinstruct:train:915064a30a0b985d | 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(CCc1ccccc1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -19.34, "change": 2.26}, "qed": {"source": 0.34, "target": 0.6, "change": 0.26}, "drd2": {"source": 0.06, "target": 0.37, "change": 0.31}, "bbbp": {"source": 0.52, "target": 0.79, "chan... | bbbp+plogp+qed | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | O=C(CCc1ccccc1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -21.6,
"target": -19.34,
"change": 2.26
},
"qed": {
"source": 0.34,
"target": 0.6,
"change": 0.26
},
"drd2": {
"source": 0.06,
"target": 0.37,
"change": 0.31
},
"bbbp": {
"source": 0.52,
"target": 0.79,
"change": 0.27
},
"mutagenic... | 2 | val | seen | O=C(CCc1ccccc1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | bbbp+plogp+qed |
mumoinstruct:train:3d0b1c87b6830cc7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC(C)NC(=O)CSc1nc2ccccc2c(=O)n1-c1nc[nH]n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> CCC(C)NC(=O)CSc1nc2ccccc2c(=O)n1CC(C)C </SMILES> | {"source_smiles": "CCC(C)NC(=O)CSc1nc2ccccc2c(=O)n1-c1nc[nH]n1", "properties": {"plogp": {"source": -0.64, "target": 1.26, "change": 1.9}, "qed": {"source": 0.51, "target": 0.62, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.51, "target": 0.95, "change": 0.44}, "mutagenici... | bbbp+plogp+qed | CCC(C)NC(=O)CSc1nc2ccccc2c(=O)n1-c1nc[nH]n1 | CCC(C)NC(=O)CSc1nc2ccccc2c(=O)n1CC(C)C | {
"plogp": {
"source": -0.64,
"target": 1.26,
"change": 1.9
},
"qed": {
"source": 0.51,
"target": 0.62,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.51,
"target": 0.95,
"change": 0.44
},
"mutagenicity": {
... | 5 | val | seen | CCC(C)NC(=O)CSc1nc2ccccc2c(=O)n1CC(C)C | bbbp+plogp+qed |
mumoinstruct:train:2d004c4a00220c07 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC#CCOc1cnc(C(=O)Nc2cccc(C3(C)CC(=O)N(C)C(N)=N3)c2)cn1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> CN1C(=O)CC(C)(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)N=C1N </SMILES> | {"source_smiles": "CC#CCOc1cnc(C(=O)Nc2cccc(C3(C)CC(=O)N(C)C(N)=N3)c2)cn1", "properties": {"plogp": {"source": -0.94, "target": 0.23, "change": 1.17}, "qed": {"source": 0.73, "target": 0.86, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.48, "target": 0.73, "change": 0.25},... | bbbp+plogp+qed | CC#CCOc1cnc(C(=O)Nc2cccc(C3(C)CC(=O)N(C)C(N)=N3)c2)cn1 | CN1C(=O)CC(C)(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)N=C1N | {
"plogp": {
"source": -0.94,
"target": 0.23,
"change": 1.17
},
"qed": {
"source": 0.73,
"target": 0.86,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.48,
"target": 0.73,
"change": 0.25
},
"mutagenicity": {
... | 1 | val | seen | CN1C(=O)CC(C)(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)N=C1N | bbbp+plogp+qed |
mumoinstruct:train:db78ce9f529005b1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc2c(c1)=C1SC(C(=O)[O-])C=C1C(=O)[NH+]=2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> Cc1ccc2c(c1)=C1SC(C(=O)NCCC(C)C)C=C1C(=O)[NH+]=2 </SMILES> | {"source_smiles": "Cc1ccc2c(c1)=C1SC(C(=O)[O-])C=C1C(=O)[NH+]=2", "properties": {"plogp": {"source": -5.91, "target": -3.42, "change": 2.49}, "qed": {"source": 0.59, "target": 0.79, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.45, "target": 0.82, "change": 0.37}, "mutageni... | bbbp+plogp+qed | Cc1ccc2c(c1)=C1SC(C(=O)[O-])C=C1C(=O)[NH+]=2 | Cc1ccc2c(c1)=C1SC(C(=O)NCCC(C)C)C=C1C(=O)[NH+]=2 | {
"plogp": {
"source": -5.91,
"target": -3.42,
"change": 2.49
},
"qed": {
"source": 0.59,
"target": 0.79,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.45,
"target": 0.82,
"change": 0.37
},
"mutagenicity": {
... | 1 | val | seen | Cc1ccc2c(c1)=C1SC(C(=O)NCCC(C)C)C=C1C(=O)[NH+]=2 | bbbp+plogp+qed |
mumoinstruct:train:9724e4421ae610a8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(-[n+]2noc([O-])c2CN2CCN(CCOCCO)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> Cc1ccc(-[n+]2noc([O-])c2CN2CCN(c3ccccc3)CC2)cc1 </SMILES> | {"source_smiles": "Cc1ccc(-[n+]2noc([O-])c2CN2CCN(CCOCCO)CC2)cc1", "properties": {"plogp": {"source": -1.99, "target": -0.11, "change": 1.88}, "qed": {"source": 0.5, "target": 0.67, "change": 0.17}, "drd2": {"source": 0.01, "target": 0.47, "change": 0.46}, "bbbp": {"source": 0.74, "target": 0.97, "change": 0.23}, "muta... | bbbp+plogp+qed | Cc1ccc(-[n+]2noc([O-])c2CN2CCN(CCOCCO)CC2)cc1 | Cc1ccc(-[n+]2noc([O-])c2CN2CCN(c3ccccc3)CC2)cc1 | {
"plogp": {
"source": -1.99,
"target": -0.11,
"change": 1.88
},
"qed": {
"source": 0.5,
"target": 0.67,
"change": 0.17
},
"drd2": {
"source": 0.01,
"target": 0.47,
"change": 0.46
},
"bbbp": {
"source": 0.74,
"target": 0.97,
"change": 0.23
},
"mutagenici... | 2 | val | seen | Cc1ccc(-[n+]2noc([O-])c2CN2CCN(c3ccccc3)CC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:0c6b8f55219cb8b1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(CNC(=O)NC1CCC(Oc2ccc(C#N)cn2)CC1)[NH+](C)C1CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> Cc1ccccc1CNC(=O)NC1CCC(Oc2ccc(C#N)cn2)CC1 </SMILES> | {"source_smiles": "CC(CNC(=O)NC1CCC(Oc2ccc(C#N)cn2)CC1)[NH+](C)C1CC1", "properties": {"plogp": {"source": -2.1, "target": 1.71, "change": 3.81}, "qed": {"source": 0.67, "target": 0.85, "change": 0.18}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.36, "target": 0.9, "change": 0.54}, "mut... | bbbp+plogp+qed | CC(CNC(=O)NC1CCC(Oc2ccc(C#N)cn2)CC1)[NH+](C)C1CC1 | Cc1ccccc1CNC(=O)NC1CCC(Oc2ccc(C#N)cn2)CC1 | {
"plogp": {
"source": -2.1,
"target": 1.71,
"change": 3.81
},
"qed": {
"source": 0.67,
"target": 0.85,
"change": 0.18
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.36,
"target": 0.9,
"change": 0.54
},
"mutagenicity": ... | 1 | val | seen | Cc1ccccc1CNC(=O)NC1CCC(Oc2ccc(C#N)cn2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:dc2aff710550e02e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-wate... | <SMILES> Cc1[nH]c2c(c1Cc1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4", "properties": {"plogp": {"source": -28.81, "target": -18.64, "change": 10.17}, "qed": {"source": 0.26, "target": 0.53, "change": 0.27}, "drd2": {"source": 0.04, "target": 0.8, "change": 0.76}, "bbbp": {"source": 0.... | bbbp+drd2+plogp | Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 | Cc1[nH]c2c(c1Cc1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | {
"plogp": {
"source": -28.81,
"target": -18.64,
"change": 10.17
},
"qed": {
"source": 0.26,
"target": 0.53,
"change": 0.27
},
"drd2": {
"source": 0.04,
"target": 0.8,
"change": 0.76
},
"bbbp": {
"source": 0.57,
"target": 0.93,
"change": 0.36
},
"mutagen... | 4 | train | seen | Cc1[nH]c2c(c1Cc1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | bbbp+drd2+plogp |
mumoinstruct:train:bc4c987fe994b518 | 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 DRD2 inhibition and increase Penalized octanol-water partition coefficient... | <SMILES> O=C(C=Cc1ccoc1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -20.04, "change": 1.56}, "qed": {"source": 0.34, "target": 0.59, "change": 0.25}, "drd2": {"source": 0.06, "target": 0.5, "change": 0.44}, "bbbp": {"source": 0.52, "target": 0.79, "chan... | bbbp+drd2+plogp | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | O=C(C=Cc1ccoc1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -21.6,
"target": -20.04,
"change": 1.56
},
"qed": {
"source": 0.34,
"target": 0.59,
"change": 0.25
},
"drd2": {
"source": 0.06,
"target": 0.5,
"change": 0.44
},
"bbbp": {
"source": 0.52,
"target": 0.79,
"change": 0.27
},
"mutagenic... | 4 | train | seen | O=C(C=Cc1ccoc1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | bbbp+drd2+plogp |
mumoinstruct:train:4812011117ed8982 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)N1CCCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficien... | <SMILES> O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCC(N2CCC2)CC1 </SMILES> | {"source_smiles": "CC(=O)N1CCCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1", "properties": {"plogp": {"source": -2.42, "target": 1.45, "change": 3.87}, "qed": {"source": 0.63, "target": 0.62, "change": -0.01}, "drd2": {"source": 0.01, "target": 0.55, "change": 0.54}, "bbbp": {"source": 0.71, "target": 0.92, "cha... | bbbp+drd2+plogp | CC(=O)N1CCCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 | O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCC(N2CCC2)CC1 | {
"plogp": {
"source": -2.42,
"target": 1.45,
"change": 3.87
},
"qed": {
"source": 0.63,
"target": 0.62,
"change": -0.01
},
"drd2": {
"source": 0.01,
"target": 0.55,
"change": 0.54
},
"bbbp": {
"source": 0.71,
"target": 0.92,
"change": 0.21
},
"mutagenic... | 5 | train | seen | O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCC(N2CCC2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:534814bf51d7232d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partit... | <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6ncccc6c5)CC4)cccc3[nH]2)cc1 </SMILES> | {"source_smiles": "CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1", "properties": {"plogp": {"source": 2.0, "target": 3.67, "change": 1.67}, "qed": {"source": 0.31, "target": 0.33, "change": 0.02}, "drd2": {"source": 0.23, "target": 0.55, "change": 0.32}, "bbbp": {"source": 0.52, "target":... | bbbp+drd2+plogp | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1 | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6ncccc6c5)CC4)cccc3[nH]2)cc1 | {
"plogp": {
"source": 2,
"target": 3.67,
"change": 1.67
},
"qed": {
"source": 0.31,
"target": 0.33,
"change": 0.02
},
"drd2": {
"source": 0.23,
"target": 0.55,
"change": 0.32
},
"bbbp": {
"source": 0.52,
"target": 0.79,
"change": 0.27
},
"mutagenicity":... | 1 | train | seen | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6ncccc6c5)CC4)cccc3[nH]2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:d927ca278a606376 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(C(=O)NC2CCN(C3CCOCC3)C2)ccc1Nc1ncc2c(n1)-c1c(nn(C)c1-c1ccccc1Cl)CC2 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partitio... | <SMILES> COc1cc(C(=O)NC2CCN(CC3CC3)CC2)ccc1Nc1ncc2c(n1)-c1c(nn(C)c1-c1ccccc1Cl)CC2 </SMILES> | {"source_smiles": "COc1cc(C(=O)NC2CCN(C3CCOCC3)C2)ccc1Nc1ncc2c(n1)-c1c(nn(C)c1-c1ccccc1Cl)CC2", "properties": {"plogp": {"source": 1.41, "target": 2.51, "change": 1.1}, "qed": {"source": 0.3, "target": 0.27, "change": -0.03}, "drd2": {"source": 0.16, "target": 0.4, "change": 0.24}, "bbbp": {"source": 0.58, "target": 0.... | bbbp+drd2+plogp | COc1cc(C(=O)NC2CCN(C3CCOCC3)C2)ccc1Nc1ncc2c(n1)-c1c(nn(C)c1-c1ccccc1Cl)CC2 | COc1cc(C(=O)NC2CCN(CC3CC3)CC2)ccc1Nc1ncc2c(n1)-c1c(nn(C)c1-c1ccccc1Cl)CC2 | {
"plogp": {
"source": 1.41,
"target": 2.51,
"change": 1.1
},
"qed": {
"source": 0.3,
"target": 0.27,
"change": -0.03
},
"drd2": {
"source": 0.16,
"target": 0.4,
"change": 0.24
},
"bbbp": {
"source": 0.58,
"target": 0.8,
"change": 0.22
},
"mutagenicity":... | 2 | train | seen | COc1cc(C(=O)NC2CCN(CC3CC3)CC2)ccc1Nc1ncc2c(n1)-c1c(nn(C)c1-c1ccccc1Cl)CC2 | bbbp+drd2+plogp |
mumoinstruct:train:a37a3971e6f07908 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCCO)c1cc(-c2c(O)cc(O)cc2Oc2ccc([N+](=O)[O-])cc2)on1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pen... | <SMILES> O=C(NC1CCN(C2CCC(F)(F)CC2)CC1)c1cc(-c2c(O)cc(O)cc2Oc2ccc([N+](=O)[O-])cc2)on1 </SMILES> | {"source_smiles": "O=C(NCCO)c1cc(-c2c(O)cc(O)cc2Oc2ccc([N+](=O)[O-])cc2)on1", "properties": {"plogp": {"source": 0.51, "target": 2.07, "change": 1.56}, "qed": {"source": 0.34, "target": 0.26, "change": -0.08}, "drd2": {"source": 0.0, "target": 0.34, "change": 0.34}, "bbbp": {"source": 0.16, "target": 0.72, "change": 0.... | bbbp+drd2+plogp | O=C(NCCO)c1cc(-c2c(O)cc(O)cc2Oc2ccc([N+](=O)[O-])cc2)on1 | O=C(NC1CCN(C2CCC(F)(F)CC2)CC1)c1cc(-c2c(O)cc(O)cc2Oc2ccc([N+](=O)[O-])cc2)on1 | {
"plogp": {
"source": 0.51,
"target": 2.07,
"change": 1.56
},
"qed": {
"source": 0.34,
"target": 0.26,
"change": -0.08
},
"drd2": {
"source": 0,
"target": 0.34,
"change": 0.34
},
"bbbp": {
"source": 0.16,
"target": 0.72,
"change": 0.56
},
"mutagenicity"... | 4 | train | seen | O=C(NC1CCN(C2CCC(F)(F)CC2)CC1)c1cc(-c2c(O)cc(O)cc2Oc2ccc([N+](=O)[O-])cc2)on1 | bbbp+drd2+plogp |
mumoinstruct:train:ffce542a15be5d54 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1cc(OC)c(OC)c(OC)c1)CC2 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pen... | <SMILES> COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1csc3ccc(Br)cc13)CC2 </SMILES> | {"source_smiles": "COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1cc(OC)c(OC)c(OC)c1)CC2", "properties": {"plogp": {"source": -2.18, "target": -1.03, "change": 1.15}, "qed": {"source": 0.46, "target": 0.38, "change": -0.08}, "drd2": {"source": 0.02, "target": 0.34, "change": 0.32}, "bbbp": {"source": 0.73, "target": 0.94, "change":... | bbbp+drd2+plogp | COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1cc(OC)c(OC)c(OC)c1)CC2 | COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1csc3ccc(Br)cc13)CC2 | {
"plogp": {
"source": -2.18,
"target": -1.03,
"change": 1.15
},
"qed": {
"source": 0.46,
"target": 0.38,
"change": -0.08
},
"drd2": {
"source": 0.02,
"target": 0.34,
"change": 0.32
},
"bbbp": {
"source": 0.73,
"target": 0.94,
"change": 0.21
},
"mutageni... | 2 | train | seen | COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1csc3ccc(Br)cc13)CC2 | bbbp+drd2+plogp |
mumoinstruct:train:fcbcb0e230d7fc59 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC([NH+]2CCC(c3nc(CC4CC[NH+](C)CC4)no3)CC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized... | <SMILES> CN1CCC([NH+]2CCC(c3nc(CCc4ccccc4)no3)CC2)CC1 </SMILES> | {"source_smiles": "CN1CCC([NH+]2CCC(c3nc(CC4CC[NH+](C)CC4)no3)CC2)CC1", "properties": {"plogp": {"source": -4.0, "target": -0.87, "change": 3.13}, "qed": {"source": 0.75, "target": 0.89, "change": 0.14}, "drd2": {"source": 0.07, "target": 0.57, "change": 0.5}, "bbbp": {"source": 0.38, "target": 0.8, "change": 0.42}, "m... | bbbp+drd2+plogp | CN1CCC([NH+]2CCC(c3nc(CC4CC[NH+](C)CC4)no3)CC2)CC1 | CN1CCC([NH+]2CCC(c3nc(CCc4ccccc4)no3)CC2)CC1 | {
"plogp": {
"source": -4,
"target": -0.87,
"change": 3.13
},
"qed": {
"source": 0.75,
"target": 0.89,
"change": 0.14
},
"drd2": {
"source": 0.07,
"target": 0.57,
"change": 0.5
},
"bbbp": {
"source": 0.38,
"target": 0.8,
"change": 0.42
},
"mutagenicity":... | 5 | train | seen | CN1CCC([NH+]2CCC(c3nc(CCc4ccccc4)no3)CC2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:759180aa7bc2582b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2[nH]nnc2cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)... | <SMILES> COc1cc(Cl)c(N)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 </SMILES> | {"source_smiles": "COc1cc2[nH]nnc2cc1C(=O)NCC1CN(Cc2ccccc2)CCO1", "properties": {"plogp": {"source": -0.35, "target": 0.79, "change": 1.14}, "qed": {"source": 0.67, "target": 0.74, "change": 0.07}, "drd2": {"source": 0.06, "target": 0.82, "change": 0.76}, "bbbp": {"source": 0.72, "target": 0.95, "change": 0.23}, "mutag... | bbbp+drd2+plogp | COc1cc2[nH]nnc2cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 | COc1cc(Cl)c(N)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 | {
"plogp": {
"source": -0.35,
"target": 0.79,
"change": 1.14
},
"qed": {
"source": 0.67,
"target": 0.74,
"change": 0.07
},
"drd2": {
"source": 0.06,
"target": 0.82,
"change": 0.76
},
"bbbp": {
"source": 0.72,
"target": 0.95,
"change": 0.23
},
"mutagenici... | 0 | train | seen | COc1cc(Cl)c(N)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 | bbbp+drd2+plogp |
mumoinstruct:train:7382f8330eaaab1c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOc1ccc(Cl)cc1CNCCNCCO </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your response should... | <SMILES> CCOc1ccc(Cl)cc1CNCCc1ccc(F)cc1 </SMILES> | {"source_smiles": "CCOc1ccc(Cl)cc1CNCCNCCO", "properties": {"plogp": {"source": 0.66, "target": 2.96, "change": 2.3}, "qed": {"source": 0.6, "target": 0.77, "change": 0.17}, "drd2": {"source": 0.03, "target": 0.26, "change": 0.23}, "bbbp": {"source": 0.5, "target": 0.93, "change": 0.43}, "mutagenicity": {"source": 0.23... | bbbp+drd2+plogp | CCOc1ccc(Cl)cc1CNCCNCCO | CCOc1ccc(Cl)cc1CNCCc1ccc(F)cc1 | {
"plogp": {
"source": 0.66,
"target": 2.96,
"change": 2.3
},
"qed": {
"source": 0.6,
"target": 0.77,
"change": 0.17
},
"drd2": {
"source": 0.03,
"target": 0.26,
"change": 0.23
},
"bbbp": {
"source": 0.5,
"target": 0.93,
"change": 0.43
},
"mutagenicity":... | 2 | train | seen | CCOc1ccc(Cl)cc1CNCCc1ccc(F)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:58b36c60e7ad35ca | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cnc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partit... | <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccoc5)CC4)cccc3[nH]2)cc1 </SMILES> | {"source_smiles": "CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cnc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1", "properties": {"plogp": {"source": 1.39, "target": 2.95, "change": 1.56}, "qed": {"source": 0.32, "target": 0.48, "change": 0.16}, "drd2": {"source": 0.17, "target": 0.83, "change": 0.66}, "bbbp": {"source": 0.51, "target"... | bbbp+drd2+plogp | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cnc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1 | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccoc5)CC4)cccc3[nH]2)cc1 | {
"plogp": {
"source": 1.39,
"target": 2.95,
"change": 1.56
},
"qed": {
"source": 0.32,
"target": 0.48,
"change": 0.16
},
"drd2": {
"source": 0.17,
"target": 0.83,
"change": 0.66
},
"bbbp": {
"source": 0.51,
"target": 0.85,
"change": 0.34
},
"mutagenicit... | 1 | train | seen | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccoc5)CC4)cccc3[nH]2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:a281f8dfb245e1a7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccn(C)n5)C4)CC3C(=O)O)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (p... | <SMILES> COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5cccc(C(F)(F)F)c5F)C4)CC3C(=O)O)c2c1 </SMILES> | {"source_smiles": "COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccn(C)n5)C4)CC3C(=O)O)c2c1", "properties": {"plogp": {"source": 0.1, "target": 1.8, "change": 1.7}, "qed": {"source": 0.51, "target": 0.32, "change": -0.19}, "drd2": {"source": 0.16, "target": 0.49, "change": 0.33}, "bbbp": {"source": 0.71, "target": 0.92, "change": 0.... | bbbp+drd2+plogp | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccn(C)n5)C4)CC3C(=O)O)c2c1 | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5cccc(C(F)(F)F)c5F)C4)CC3C(=O)O)c2c1 | {
"plogp": {
"source": 0.1,
"target": 1.8,
"change": 1.7
},
"qed": {
"source": 0.51,
"target": 0.32,
"change": -0.19
},
"drd2": {
"source": 0.16,
"target": 0.49,
"change": 0.33
},
"bbbp": {
"source": 0.71,
"target": 0.92,
"change": 0.21
},
"mutagenicity"... | 5 | train | seen | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5cccc(C(F)(F)F)c5F)C4)CC3C(=O)O)c2c1 | bbbp+drd2+plogp |
mumoinstruct:train:d8283ab4b9bc13af | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pena... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C(CC)CC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.82, "target": 1.48, "change": 2.3}, "qed": {"source": 0.61, "target": 0.51, "change": -0.1}, "drd2": {"source": 0.01, "target": 0.4, "change": 0.39}, "bbbp": {"source": 0.44, "target": 0.72, "change": 0.28... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(C(CC)CC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.82,
"target": 1.48,
"change": 2.3
},
"qed": {
"source": 0.61,
"target": 0.51,
"change": -0.1
},
"drd2": {
"source": 0.01,
"target": 0.4,
"change": 0.39
},
"bbbp": {
"source": 0.44,
"target": 0.72,
"change": 0.28
},
"mutagenicity... | 2 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C(CC)CC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:84735aa23b5426d2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-wate... | <SMILES> CC(=N)NCCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4", "properties": {"plogp": {"source": -28.81, "target": -19.33, "change": 9.48}, "qed": {"source": 0.26, "target": 0.27, "change": 0.01}, "drd2": {"source": 0.04, "target": 0.57, "change": 0.53}, "bbbp": {"source": 0.... | bbbp+drd2+plogp | Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 | CC(=N)NCCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -28.81,
"target": -19.33,
"change": 9.48
},
"qed": {
"source": 0.26,
"target": 0.27,
"change": 0.01
},
"drd2": {
"source": 0.04,
"target": 0.57,
"change": 0.53
},
"bbbp": {
"source": 0.57,
"target": 0.87,
"change": 0.3
},
"mutageni... | 5 | train | seen | CC(=N)NCCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | bbbp+drd2+plogp |
mumoinstruct:train:a0be15c06651d8db | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CC1CC(O)CO1)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penaliz... | <SMILES> CC(C)CC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 </SMILES> | {"source_smiles": "O=C(CC1CC(O)CO1)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1", "properties": {"plogp": {"source": -1.02, "target": 1.25, "change": 2.27}, "qed": {"source": 0.64, "target": 0.74, "change": 0.1}, "drd2": {"source": 0.28, "target": 0.83, "change": 0.55}, "bbbp": {"source": 0.76, "target": 0.97, "change": 0.21},... | bbbp+drd2+plogp | O=C(CC1CC(O)CO1)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | CC(C)CC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | {
"plogp": {
"source": -1.02,
"target": 1.25,
"change": 2.27
},
"qed": {
"source": 0.64,
"target": 0.74,
"change": 0.1
},
"drd2": {
"source": 0.28,
"target": 0.83,
"change": 0.55
},
"bbbp": {
"source": 0.76,
"target": 0.97,
"change": 0.21
},
"mutagenicit... | 5 | train | seen | CC(C)CC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:4e525870df66dab8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(NS(C)(=O)=O)c1ccc(-c2cc3ncn(C)c(=O)c3c(N3CCC(CO)C3)n2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient ... | <SMILES> CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)cc2)CC1 </SMILES> | {"source_smiles": "CC(NS(C)(=O)=O)c1ccc(-c2cc3ncn(C)c(=O)c3c(N3CCC(CO)C3)n2)cc1", "properties": {"plogp": {"source": -1.01, "target": 0.49, "change": 1.5}, "qed": {"source": 0.57, "target": 0.65, "change": 0.08}, "drd2": {"source": 0.0, "target": 0.58, "change": 0.58}, "bbbp": {"source": 0.44, "target": 0.83, "change":... | bbbp+drd2+plogp | CC(NS(C)(=O)=O)c1ccc(-c2cc3ncn(C)c(=O)c3c(N3CCC(CO)C3)n2)cc1 | CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)cc2)CC1 | {
"plogp": {
"source": -1.01,
"target": 0.49,
"change": 1.5
},
"qed": {
"source": 0.57,
"target": 0.65,
"change": 0.08
},
"drd2": {
"source": 0,
"target": 0.58,
"change": 0.58
},
"bbbp": {
"source": 0.44,
"target": 0.83,
"change": 0.39
},
"mutagenicity":... | 0 | train | seen | CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)cc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:f9e70c518f60b77b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(-[n+]2noc([O-])c2CN2CCN(CCOCCO)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP... | <SMILES> Cc1ccc(-[n+]2noc([O-])c2CN2CCN(c3ccccc3)CC2)cc1 </SMILES> | {"source_smiles": "Cc1ccc(-[n+]2noc([O-])c2CN2CCN(CCOCCO)CC2)cc1", "properties": {"plogp": {"source": -1.99, "target": -0.11, "change": 1.88}, "qed": {"source": 0.5, "target": 0.67, "change": 0.17}, "drd2": {"source": 0.01, "target": 0.47, "change": 0.46}, "bbbp": {"source": 0.74, "target": 0.97, "change": 0.23}, "muta... | bbbp+drd2+plogp | Cc1ccc(-[n+]2noc([O-])c2CN2CCN(CCOCCO)CC2)cc1 | Cc1ccc(-[n+]2noc([O-])c2CN2CCN(c3ccccc3)CC2)cc1 | {
"plogp": {
"source": -1.99,
"target": -0.11,
"change": 1.88
},
"qed": {
"source": 0.5,
"target": 0.67,
"change": 0.17
},
"drd2": {
"source": 0.01,
"target": 0.47,
"change": 0.46
},
"bbbp": {
"source": 0.74,
"target": 0.97,
"change": 0.23
},
"mutagenici... | 2 | train | seen | Cc1ccc(-[n+]2noc([O-])c2CN2CCN(c3ccccc3)CC2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:399f9276b48be28d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)c(C)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pena... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCN(C)CC4)CC3)c(C)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)c(C)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.69, "target": 0.84, "change": 1.53}, "qed": {"source": 0.61, "target": 0.53, "change": -0.08}, "drd2": {"source": 0.01, "target": 0.25, "change": 0.24}, "bbbp": {"source": 0.35, "target": 0.67, "change": 0... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)c(C)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCN(C)CC4)CC3)c(C)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.69,
"target": 0.84,
"change": 1.53
},
"qed": {
"source": 0.61,
"target": 0.53,
"change": -0.08
},
"drd2": {
"source": 0.01,
"target": 0.25,
"change": 0.24
},
"bbbp": {
"source": 0.35,
"target": 0.67,
"change": 0.32
},
"mutagenic... | 0 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCN(C)CC4)CC3)c(C)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:9f9f7f95a607ae5e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(C(CO)Cn1cncn1)N1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficie... | <SMILES> CN1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 </SMILES> | {"source_smiles": "O=C(C(CO)Cn1cncn1)N1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1", "properties": {"plogp": {"source": -1.55, "target": 0.04, "change": 1.59}, "qed": {"source": 0.44, "target": 0.78, "change": 0.34}, "drd2": {"source": 0.02, "target": 0.55, "change": 0.53}, "bbbp": {"source": 0.44, "target": 0.97, "cha... | bbbp+drd2+plogp | O=C(C(CO)Cn1cncn1)N1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 | CN1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 | {
"plogp": {
"source": -1.55,
"target": 0.04,
"change": 1.59
},
"qed": {
"source": 0.44,
"target": 0.78,
"change": 0.34
},
"drd2": {
"source": 0.02,
"target": 0.55,
"change": 0.53
},
"bbbp": {
"source": 0.44,
"target": 0.97,
"change": 0.53
},
"mutagenici... | 0 | train | seen | CN1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:96b7d1b4a8a11828 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCC(O)CN </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Y... | <SMILES> COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN1CCN(C)CC1 </SMILES> | {"source_smiles": "COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCC(O)CN", "properties": {"plogp": {"source": 0.77, "target": 1.97, "change": 1.2}, "qed": {"source": 0.57, "target": 0.59, "change": 0.02}, "drd2": {"source": 0.01, "target": 0.4, "change": 0.39}, "bbbp": {"source": 0.64, "target": 0.94, "change": 0.3}, "mutagenicit... | bbbp+drd2+plogp | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCC(O)CN | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN1CCN(C)CC1 | {
"plogp": {
"source": 0.77,
"target": 1.97,
"change": 1.2
},
"qed": {
"source": 0.57,
"target": 0.59,
"change": 0.02
},
"drd2": {
"source": 0.01,
"target": 0.4,
"change": 0.39
},
"bbbp": {
"source": 0.64,
"target": 0.94,
"change": 0.3
},
"mutagenicity":... | 0 | train | seen | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN1CCN(C)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:78d289db33e1da21 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OC(COc1ccccc1)CN1CCN(CC(O)COc2ccccc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
You... | <SMILES> OC(COc1ccccc1)CN1CCN(C(c2ccccc2)c2ccc(C(F)(F)F)cc2)CC1 </SMILES> | {"source_smiles": "OC(COc1ccccc1)CN1CCN(CC(O)COc2ccccc2)CC1", "properties": {"plogp": {"source": -0.06, "target": 2.05, "change": 2.11}, "qed": {"source": 0.64, "target": 0.51, "change": -0.13}, "drd2": {"source": 0.0, "target": 0.28, "change": 0.28}, "bbbp": {"source": 0.59, "target": 0.83, "change": 0.24}, "mutagenic... | bbbp+drd2+plogp | OC(COc1ccccc1)CN1CCN(CC(O)COc2ccccc2)CC1 | OC(COc1ccccc1)CN1CCN(C(c2ccccc2)c2ccc(C(F)(F)F)cc2)CC1 | {
"plogp": {
"source": -0.06,
"target": 2.05,
"change": 2.11
},
"qed": {
"source": 0.64,
"target": 0.51,
"change": -0.13
},
"drd2": {
"source": 0,
"target": 0.28,
"change": 0.28
},
"bbbp": {
"source": 0.59,
"target": 0.83,
"change": 0.24
},
"mutagenicity... | 1 | train | seen | OC(COc1ccccc1)CN1CCN(C(c2ccccc2)c2ccc(C(F)(F)F)cc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:a4e8a9446b4e1bfb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-wat... | <SMILES> CCNC(=O)NCCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -28.47, "target": -19.3, "change": 9.17}, "qed": {"source": 0.3, "target": 0.34, "change": 0.04}, "drd2": {"source": 0.04, "target": 0.28, "change": 0.24}, "bbbp": {"source": 0.6... | bbbp+drd2+plogp | CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | CCNC(=O)NCCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -28.47,
"target": -19.3,
"change": 9.17
},
"qed": {
"source": 0.3,
"target": 0.34,
"change": 0.04
},
"drd2": {
"source": 0.04,
"target": 0.28,
"change": 0.24
},
"bbbp": {
"source": 0.64,
"target": 0.91,
"change": 0.27
},
"mutagenic... | 4 | train | seen | CCNC(=O)NCCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | bbbp+drd2+plogp |
mumoinstruct:train:a4b035c4c182cf4c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OCCN1CCN(CC(O)COc2ccc(Cl)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your respon... | <SMILES> OC(COc1ccc(Cl)cc1)CN1CCN(c2ccc(Cl)c(Cl)c2)CC1 </SMILES> | {"source_smiles": "OCCN1CCN(CC(O)COc2ccc(Cl)cc2)CC1", "properties": {"plogp": {"source": -0.23, "target": 2.17, "change": 2.4}, "qed": {"source": 0.78, "target": 0.77, "change": -0.01}, "drd2": {"source": 0.0, "target": 0.85, "change": 0.85}, "bbbp": {"source": 0.64, "target": 0.89, "change": 0.25}, "mutagenicity": {"s... | bbbp+drd2+plogp | OCCN1CCN(CC(O)COc2ccc(Cl)cc2)CC1 | OC(COc1ccc(Cl)cc1)CN1CCN(c2ccc(Cl)c(Cl)c2)CC1 | {
"plogp": {
"source": -0.23,
"target": 2.17,
"change": 2.4
},
"qed": {
"source": 0.78,
"target": 0.77,
"change": -0.01
},
"drd2": {
"source": 0,
"target": 0.85,
"change": 0.85
},
"bbbp": {
"source": 0.64,
"target": 0.89,
"change": 0.25
},
"mutagenicity"... | 5 | train | seen | OC(COc1ccc(Cl)cc1)CN1CCN(c2ccc(Cl)c(Cl)c2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:3e7f7308f5848f88 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CCO)CC3)cc21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized log... | <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CC(=NOC)c4ccc(F)cc4F)CC3)cc21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CCO)CC3)cc21", "properties": {"plogp": {"source": -0.04, "target": 1.03, "change": 1.07}, "qed": {"source": 0.82, "target": 0.39, "change": -0.43}, "drd2": {"source": 0.03, "target": 0.23, "change": 0.2}, "bbbp": {"source": 0.17, "target": 0.38, "change": 0.21}, "mut... | bbbp+drd2+plogp | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CCO)CC3)cc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CC(=NOC)c4ccc(F)cc4F)CC3)cc21 | {
"plogp": {
"source": -0.04,
"target": 1.03,
"change": 1.07
},
"qed": {
"source": 0.82,
"target": 0.39,
"change": -0.43
},
"drd2": {
"source": 0.03,
"target": 0.23,
"change": 0.2
},
"bbbp": {
"source": 0.17,
"target": 0.38,
"change": 0.21
},
"mutagenici... | 1 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CC(=NOC)c4ccc(F)cc4F)CC3)cc21 | bbbp+drd2+plogp |
mumoinstruct:train:4f5ab255eece79e3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CC(C)NC(C)C3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CC(C)NC(C)C3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.22, "target": 1.15, "change": 1.37}, "qed": {"source": 0.59, "target": 0.57, "change": -0.02}, "drd2": {"source": 0.04, "target": 0.46, "change": 0.42}, "bbbp": {"source": 0.39, "target": 0.84, "change... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC(C)NC(C)C3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.22,
"target": 1.15,
"change": 1.37
},
"qed": {
"source": 0.59,
"target": 0.57,
"change": -0.02
},
"drd2": {
"source": 0.04,
"target": 0.46,
"change": 0.42
},
"bbbp": {
"source": 0.39,
"target": 0.84,
"change": 0.45
},
"mutagenic... | 0 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:98c59c014fab65cb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(O)c4OC2C(OC2OC(C(=O)O)C(O)C(O)C2O)C=CC3C1C5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (... | <SMILES> CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(O)c4OC2C(OC2OC(C(=O)O)C(O)C(O)C2O)C=CC3C1C5", "properties": {"plogp": {"source": -30.08, "target": -27.85, "change": 2.23}, "qed": {"source": 0.36, "target": 0.7, "change": 0.34}, "drd2": {"source": 0.03, "target": 0.62, "change": 0.59}, "bbbp": {"source": 0.49, "target": 0.96, "chang... | bbbp+drd2+plogp | CN1CCC23c4c5ccc(O)c4OC2C(OC2OC(C(=O)O)C(O)C(O)C2O)C=CC3C1C5 | CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5 | {
"plogp": {
"source": -30.08,
"target": -27.85,
"change": 2.23
},
"qed": {
"source": 0.36,
"target": 0.7,
"change": 0.34
},
"drd2": {
"source": 0.03,
"target": 0.62,
"change": 0.59
},
"bbbp": {
"source": 0.49,
"target": 0.96,
"change": 0.47
},
"mutageni... | 2 | train | seen | CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5 | bbbp+drd2+plogp |
mumoinstruct:train:bbcb158c456e3cc8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCCOc1ccc(-c2nc(N3CC[NH+](C)CC3)c3ccccc3n2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized log... | <SMILES> CCCOc1ccc(-c2nc(N3CCN(C)CC3)c3ccccc3n2)cc1 </SMILES> | {"source_smiles": "CCCOc1ccc(-c2nc(N3CC[NH+](C)CC3)c3ccccc3n2)cc1", "properties": {"plogp": {"source": 0.25, "target": 2.37, "change": 2.12}, "qed": {"source": 0.76, "target": 0.69, "change": -0.07}, "drd2": {"source": 0.01, "target": 0.4, "change": 0.39}, "bbbp": {"source": 0.77, "target": 0.98, "change": 0.21}, "muta... | bbbp+drd2+plogp | CCCOc1ccc(-c2nc(N3CC[NH+](C)CC3)c3ccccc3n2)cc1 | CCCOc1ccc(-c2nc(N3CCN(C)CC3)c3ccccc3n2)cc1 | {
"plogp": {
"source": 0.25,
"target": 2.37,
"change": 2.12
},
"qed": {
"source": 0.76,
"target": 0.69,
"change": -0.07
},
"drd2": {
"source": 0.01,
"target": 0.4,
"change": 0.39
},
"bbbp": {
"source": 0.77,
"target": 0.98,
"change": 0.21
},
"mutagenicit... | 1 | train | seen | CCCOc1ccc(-c2nc(N3CCN(C)CC3)c3ccccc3n2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:0d60e0cc5fa0c587 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCC(NN4CCNCC4)C3)c(F)cc2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penaliz... | <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(C4CC4)CC3)c(F)cc2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cn(C2CC2)c2cc(N3CCC(NN4CCNCC4)C3)c(F)cc2c1=O", "properties": {"plogp": {"source": -1.16, "target": 0.9, "change": 2.06}, "qed": {"source": 0.68, "target": 0.89, "change": 0.21}, "drd2": {"source": 0.05, "target": 0.47, "change": 0.42}, "bbbp": {"source": 0.19, "target": 0.55, "change": 0.36},... | bbbp+drd2+plogp | O=C(O)c1cn(C2CC2)c2cc(N3CCC(NN4CCNCC4)C3)c(F)cc2c1=O | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C4CC4)CC3)c(F)cc2c1=O | {
"plogp": {
"source": -1.16,
"target": 0.9,
"change": 2.06
},
"qed": {
"source": 0.68,
"target": 0.89,
"change": 0.21
},
"drd2": {
"source": 0.05,
"target": 0.47,
"change": 0.42
},
"bbbp": {
"source": 0.19,
"target": 0.55,
"change": 0.36
},
"mutagenicit... | 0 | train | seen | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C4CC4)CC3)c(F)cc2c1=O | bbbp+drd2+plogp |
mumoinstruct:train:a065c95a86028581 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cnc(S(=O)(=O)N2CCN(CCCC[NH3+])CC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
You... | <SMILES> CCn1cnc(S(=O)(=O)N2CCN(CCCCc3cccc(Br)c3)CC2)c1 </SMILES> | {"source_smiles": "CCn1cnc(S(=O)(=O)N2CCN(CCCC[NH3+])CC2)c1", "properties": {"plogp": {"source": -2.11, "target": 1.27, "change": 3.38}, "qed": {"source": 0.67, "target": 0.57, "change": -0.1}, "drd2": {"source": 0.02, "target": 0.33, "change": 0.31}, "bbbp": {"source": 0.55, "target": 0.96, "change": 0.41}, "mutagenic... | bbbp+drd2+plogp | CCn1cnc(S(=O)(=O)N2CCN(CCCC[NH3+])CC2)c1 | CCn1cnc(S(=O)(=O)N2CCN(CCCCc3cccc(Br)c3)CC2)c1 | {
"plogp": {
"source": -2.11,
"target": 1.27,
"change": 3.38
},
"qed": {
"source": 0.67,
"target": 0.57,
"change": -0.1
},
"drd2": {
"source": 0.02,
"target": 0.33,
"change": 0.31
},
"bbbp": {
"source": 0.55,
"target": 0.96,
"change": 0.41
},
"mutagenici... | 4 | train | seen | CCn1cnc(S(=O)(=O)N2CCN(CCCCc3cccc(Br)c3)CC2)c1 | bbbp+drd2+plogp |
mumoinstruct:train:a3f350cd4a0f7612 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)Nc1ccc(OCC(O)CN2CCN(c3ccccc3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized log... | <SMILES> CCCc1ccc(OCC(O)CN2CCN(c3ccccc3)CC2)cc1 </SMILES> | {"source_smiles": "CS(=O)(=O)Nc1ccc(OCC(O)CN2CCN(c3ccccc3)CC2)cc1", "properties": {"plogp": {"source": 0.33, "target": 1.6, "change": 1.27}, "qed": {"source": 0.69, "target": 0.79, "change": 0.1}, "drd2": {"source": 0.01, "target": 0.52, "change": 0.51}, "bbbp": {"source": 0.66, "target": 0.9, "change": 0.24}, "mutagen... | bbbp+drd2+plogp | CS(=O)(=O)Nc1ccc(OCC(O)CN2CCN(c3ccccc3)CC2)cc1 | CCCc1ccc(OCC(O)CN2CCN(c3ccccc3)CC2)cc1 | {
"plogp": {
"source": 0.33,
"target": 1.6,
"change": 1.27
},
"qed": {
"source": 0.69,
"target": 0.79,
"change": 0.1
},
"drd2": {
"source": 0.01,
"target": 0.52,
"change": 0.51
},
"bbbp": {
"source": 0.66,
"target": 0.9,
"change": 0.24
},
"mutagenicity":... | 0 | train | seen | CCCc1ccc(OCC(O)CN2CCN(c3ccccc3)CC2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:dedfc7c81554a3d4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccn[nH]5)C4)CC3C(=O)O)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (p... | <SMILES> COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5c(F)cccc5C(F)(F)F)C4)CC3C(=O)O)c2c1 </SMILES> | {"source_smiles": "COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccn[nH]5)C4)CC3C(=O)O)c2c1", "properties": {"plogp": {"source": 0.09, "target": 1.75, "change": 1.66}, "qed": {"source": 0.47, "target": 0.32, "change": -0.15}, "drd2": {"source": 0.29, "target": 0.52, "change": 0.23}, "bbbp": {"source": 0.62, "target": 0.91, "change":... | bbbp+drd2+plogp | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccn[nH]5)C4)CC3C(=O)O)c2c1 | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5c(F)cccc5C(F)(F)F)C4)CC3C(=O)O)c2c1 | {
"plogp": {
"source": 0.09,
"target": 1.75,
"change": 1.66
},
"qed": {
"source": 0.47,
"target": 0.32,
"change": -0.15
},
"drd2": {
"source": 0.29,
"target": 0.52,
"change": 0.23
},
"bbbp": {
"source": 0.62,
"target": 0.91,
"change": 0.29
},
"mutagenici... | 0 | train | seen | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5c(F)cccc5C(F)(F)F)C4)CC3C(=O)O)c2c1 | bbbp+drd2+plogp |
mumoinstruct:train:bc203a25972173e5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc(Cl)c(C(=O)NCC2CN(Cc3ccccc3)CCO2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized... | <SMILES> COc1ccc(Cl)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc(Cl)c(C(=O)NCC2CN(Cc3ccccc3)CCO2)c1", "properties": {"plogp": {"source": 0.19, "target": 1.34, "change": 1.15}, "qed": {"source": 0.73, "target": 0.84, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.62, "change": 0.61}, "bbbp": {"source": 0.72, "target": 0.94, "change": 0.22}, "... | bbbp+drd2+plogp | NS(=O)(=O)c1ccc(Cl)c(C(=O)NCC2CN(Cc3ccccc3)CCO2)c1 | COc1ccc(Cl)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 | {
"plogp": {
"source": 0.19,
"target": 1.34,
"change": 1.15
},
"qed": {
"source": 0.73,
"target": 0.84,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0.62,
"change": 0.61
},
"bbbp": {
"source": 0.72,
"target": 0.94,
"change": 0.22
},
"mutagenicit... | 0 | train | seen | COc1ccc(Cl)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 | bbbp+drd2+plogp |
mumoinstruct:train:5570b1591d387cdd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccc6[nH]c(=O)c(=O)[nH]c56)CC4)cccc3[nH]2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partit... | <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccoc5)CC4)cccc3[nH]2)cc1 </SMILES> | {"source_smiles": "CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccc6[nH]c(=O)c(=O)[nH]c56)CC4)cccc3[nH]2)cc1", "properties": {"plogp": {"source": 1.92, "target": 2.95, "change": 1.03}, "qed": {"source": 0.31, "target": 0.48, "change": 0.17}, "drd2": {"source": 0.26, "target": 0.83, "change": 0.57}, "bbbp": {"source": 0.55, "target"... | bbbp+drd2+plogp | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccc6[nH]c(=O)c(=O)[nH]c56)CC4)cccc3[nH]2)cc1 | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccoc5)CC4)cccc3[nH]2)cc1 | {
"plogp": {
"source": 1.92,
"target": 2.95,
"change": 1.03
},
"qed": {
"source": 0.31,
"target": 0.48,
"change": 0.17
},
"drd2": {
"source": 0.26,
"target": 0.83,
"change": 0.57
},
"bbbp": {
"source": 0.55,
"target": 0.85,
"change": 0.3
},
"mutagenicity... | 0 | train | seen | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccoc5)CC4)cccc3[nH]2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:9ec43003d7292b5a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCC4(CNC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCN(C)CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCC4(CNC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.29, "target": 0.71, "change": 1.0}, "qed": {"source": 0.59, "target": 0.52, "change": -0.07}, "drd2": {"source": 0.07, "target": 0.39, "change": 0.32}, "bbbp": {"source": 0.46, "target": 0.72, "change"... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CCC4(CNC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCN(C)CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.29,
"target": 0.71,
"change": 1
},
"qed": {
"source": 0.59,
"target": 0.52,
"change": -0.07
},
"drd2": {
"source": 0.07,
"target": 0.39,
"change": 0.32
},
"bbbp": {
"source": 0.46,
"target": 0.72,
"change": 0.26
},
"mutagenicity... | 2 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCN(C)CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:97238d2e36e6f6b9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Clc1ccc2c(NCCNc3nc(NCCN4CCOCC4)nc(N4CCOCC4)n3)ccnc2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penali... | <SMILES> Clc1ccc2c(NCCN3CCN(c4ccccc4)CC3)ccnc2c1 </SMILES> | {"source_smiles": "Clc1ccc2c(NCCNc3nc(NCCN4CCOCC4)nc(N4CCOCC4)n3)ccnc2c1", "properties": {"plogp": {"source": 0.37, "target": 2.59, "change": 2.22}, "qed": {"source": 0.35, "target": 0.74, "change": 0.39}, "drd2": {"source": 0.05, "target": 0.94, "change": 0.89}, "bbbp": {"source": 0.71, "target": 0.99, "change": 0.28}... | bbbp+drd2+plogp | Clc1ccc2c(NCCNc3nc(NCCN4CCOCC4)nc(N4CCOCC4)n3)ccnc2c1 | Clc1ccc2c(NCCN3CCN(c4ccccc4)CC3)ccnc2c1 | {
"plogp": {
"source": 0.37,
"target": 2.59,
"change": 2.22
},
"qed": {
"source": 0.35,
"target": 0.74,
"change": 0.39
},
"drd2": {
"source": 0.05,
"target": 0.94,
"change": 0.89
},
"bbbp": {
"source": 0.71,
"target": 0.99,
"change": 0.28
},
"mutagenicit... | 5 | train | seen | Clc1ccc2c(NCCN3CCN(c4ccccc4)CC3)ccnc2c1 | bbbp+drd2+plogp |
mumoinstruct:train:b086d09f795dcaf8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCc1cccnc1)C(=O)NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penaliz... | <SMILES> O=C(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)c1ccc(F)cc1 </SMILES> | {"source_smiles": "O=C(NCc1cccnc1)C(=O)NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1", "properties": {"plogp": {"source": 0.08, "target": 1.62, "change": 1.54}, "qed": {"source": 0.52, "target": 0.66, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.32, "change": 0.32}, "bbbp": {"source": 0.67, "target": 0.92, "change": 0.25}, ... | bbbp+drd2+plogp | O=C(NCc1cccnc1)C(=O)NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1 | O=C(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)c1ccc(F)cc1 | {
"plogp": {
"source": 0.08,
"target": 1.62,
"change": 1.54
},
"qed": {
"source": 0.52,
"target": 0.66,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0.32,
"change": 0.32
},
"bbbp": {
"source": 0.67,
"target": 0.92,
"change": 0.25
},
"mutagenicity":... | 4 | train | seen | O=C(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)c1ccc(F)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:b7b7b36486487be1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)... | <SMILES> CC(C)(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 </SMILES> | {"source_smiles": "CNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1", "properties": {"plogp": {"source": 0.15, "target": 1.2, "change": 1.05}, "qed": {"source": 0.89, "target": 0.88, "change": -0.01}, "drd2": {"source": 0.03, "target": 0.24, "change": 0.21}, "bbbp": {"source": 0.32, "target": 0.7, "change": 0.38}, "mutagen... | bbbp+drd2+plogp | CNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 | CC(C)(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | {
"plogp": {
"source": 0.15,
"target": 1.2,
"change": 1.05
},
"qed": {
"source": 0.89,
"target": 0.88,
"change": -0.01
},
"drd2": {
"source": 0.03,
"target": 0.24,
"change": 0.21
},
"bbbp": {
"source": 0.32,
"target": 0.7,
"change": 0.38
},
"mutagenicity... | 4 | train | seen | CC(C)(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:050f92151c289971 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(N2CCC(OCCO)CC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coe... | <SMILES> Cc1cc(C2CCN(CCCF)CC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 </SMILES> | {"source_smiles": "Cc1cc(N2CCC(OCCO)CC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12", "properties": {"plogp": {"source": 0.73, "target": 1.79, "change": 1.06}, "qed": {"source": 0.22, "target": 0.22, "change": 0.0}, "drd2": {"source": 0.1, "target": 0.93, "change": 0.83}, "bbbp": {"source": 0.33, "target": 0.67, "... | bbbp+drd2+plogp | Cc1cc(N2CCC(OCCO)CC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 | Cc1cc(C2CCN(CCCF)CC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 | {
"plogp": {
"source": 0.73,
"target": 1.79,
"change": 1.06
},
"qed": {
"source": 0.22,
"target": 0.22,
"change": 0
},
"drd2": {
"source": 0.1,
"target": 0.93,
"change": 0.83
},
"bbbp": {
"source": 0.33,
"target": 0.67,
"change": 0.34
},
"mutagenicity": ... | 1 | train | seen | Cc1cc(C2CCN(CCCF)CC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 | bbbp+drd2+plogp |
mumoinstruct:train:dabe1bf9281e9bc5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coe... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.0, "target": 1.27, "change": 1.27}, "qed": {"source": 0.41, "target": 0.57, "change": 0.16}, "drd2": {"source": 0.1, "target": 0.46, "change": 0.36}, "bbbp": {"source": 0.51, "target": 0.8, "... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": 0,
"target": 1.27,
"change": 1.27
},
"qed": {
"source": 0.41,
"target": 0.57,
"change": 0.16
},
"drd2": {
"source": 0.1,
"target": 0.46,
"change": 0.36
},
"bbbp": {
"source": 0.51,
"target": 0.8,
"change": 0.29
},
"mutagenicity": {... | 0 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:ae9bdb02f512a8e4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#CNC(N)=NCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coe... | <SMILES> Cc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES> | {"source_smiles": "N#CNC(N)=NCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5", "properties": {"plogp": {"source": -20.34, "target": -18.82, "change": 1.52}, "qed": {"source": 0.16, "target": 0.58, "change": 0.42}, "drd2": {"source": 0.43, "target": 0.91, "change": 0.48}, "bbbp": {"source": 0.58, "target": 0... | bbbp+drd2+plogp | N#CNC(N)=NCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | Cc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -20.34,
"target": -18.82,
"change": 1.52
},
"qed": {
"source": 0.16,
"target": 0.58,
"change": 0.42
},
"drd2": {
"source": 0.43,
"target": 0.91,
"change": 0.48
},
"bbbp": {
"source": 0.58,
"target": 0.95,
"change": 0.37
},
"mutagen... | 4 | train | seen | Cc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | bbbp+drd2+plogp |
mumoinstruct:train:caf1474a1edfa074 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCC(N)C(O)(CCO)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (... | <SMILES> Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCCN(C2CNC2)CC1 </SMILES> | {"source_smiles": "Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCC(N)C(O)(CCO)CC1", "properties": {"plogp": {"source": -4.97, "target": -3.5, "change": 1.47}, "qed": {"source": 0.34, "target": 0.51, "change": 0.17}, "drd2": {"source": 0.02, "target": 0.42, "change": 0.4}, "bbbp": {"source": 0.36, "target": 0.62, "change":... | bbbp+drd2+plogp | Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCC(N)C(O)(CCO)CC1 | Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCCN(C2CNC2)CC1 | {
"plogp": {
"source": -4.97,
"target": -3.5,
"change": 1.47
},
"qed": {
"source": 0.34,
"target": 0.51,
"change": 0.17
},
"drd2": {
"source": 0.02,
"target": 0.42,
"change": 0.4
},
"bbbp": {
"source": 0.36,
"target": 0.62,
"change": 0.26
},
"mutagenicit... | 4 | train | seen | Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCCN(C2CNC2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:6a403ca891225bf6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#Cc1ccnc(N2CCN(C3CNC(C(=O)N4CCSC4)C3)CC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)... | <SMILES> O=C(C1CC(N2CCN(c3ccnc4ccccc34)CC2)CN1)N1CCSC1 </SMILES> | {"source_smiles": "N#Cc1ccnc(N2CCN(C3CNC(C(=O)N4CCSC4)C3)CC2)c1", "properties": {"plogp": {"source": -1.96, "target": -0.84, "change": 1.12}, "qed": {"source": 0.82, "target": 0.85, "change": 0.03}, "drd2": {"source": 0.09, "target": 0.32, "change": 0.23}, "bbbp": {"source": 0.62, "target": 0.92, "change": 0.3}, "mutag... | bbbp+drd2+plogp | N#Cc1ccnc(N2CCN(C3CNC(C(=O)N4CCSC4)C3)CC2)c1 | O=C(C1CC(N2CCN(c3ccnc4ccccc34)CC2)CN1)N1CCSC1 | {
"plogp": {
"source": -1.96,
"target": -0.84,
"change": 1.12
},
"qed": {
"source": 0.82,
"target": 0.85,
"change": 0.03
},
"drd2": {
"source": 0.09,
"target": 0.32,
"change": 0.23
},
"bbbp": {
"source": 0.62,
"target": 0.92,
"change": 0.3
},
"mutagenici... | 4 | train | seen | O=C(C1CC(N2CCN(c3ccnc4ccccc34)CC2)CN1)N1CCSC1 | bbbp+drd2+plogp |
mumoinstruct:train:0203afbe1bee2c74 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)C(=O)COc1ccc2c(c1)Cc1c(-c3csc(C#CCOc4ccccc4)c3)n[nH]c1-2 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient... | <SMILES> CC1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCOc5ccccc5)c4)n[nH]c2-3)CC1 </SMILES> | {"source_smiles": "CN(C)C(=O)COc1ccc2c(c1)Cc1c(-c3csc(C#CCOc4ccccc4)c3)n[nH]c1-2", "properties": {"plogp": {"source": 1.8, "target": 3.06, "change": 1.26}, "qed": {"source": 0.37, "target": 0.3, "change": -0.07}, "drd2": {"source": 0.0, "target": 0.35, "change": 0.35}, "bbbp": {"source": 0.71, "target": 0.91, "change":... | bbbp+drd2+plogp | CN(C)C(=O)COc1ccc2c(c1)Cc1c(-c3csc(C#CCOc4ccccc4)c3)n[nH]c1-2 | CC1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCOc5ccccc5)c4)n[nH]c2-3)CC1 | {
"plogp": {
"source": 1.8,
"target": 3.06,
"change": 1.26
},
"qed": {
"source": 0.37,
"target": 0.3,
"change": -0.07
},
"drd2": {
"source": 0,
"target": 0.35,
"change": 0.35
},
"bbbp": {
"source": 0.71,
"target": 0.91,
"change": 0.2
},
"mutagenicity": {... | 5 | train | seen | CC1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCOc5ccccc5)c4)n[nH]c2-3)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:412209270401deb7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccn(C)n5)C4)CC3C(=O)O)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (p... | <SMILES> COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5cc(F)cc(F)c5OC)C4)CC3C(=O)O)c2c1 </SMILES> | {"source_smiles": "COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccn(C)n5)C4)CC3C(=O)O)c2c1", "properties": {"plogp": {"source": 0.1, "target": 1.2, "change": 1.1}, "qed": {"source": 0.51, "target": 0.38, "change": -0.13}, "drd2": {"source": 0.16, "target": 0.55, "change": 0.39}, "bbbp": {"source": 0.71, "target": 0.91, "change": 0.... | bbbp+drd2+plogp | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccn(C)n5)C4)CC3C(=O)O)c2c1 | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5cc(F)cc(F)c5OC)C4)CC3C(=O)O)c2c1 | {
"plogp": {
"source": 0.1,
"target": 1.2,
"change": 1.1
},
"qed": {
"source": 0.51,
"target": 0.38,
"change": -0.13
},
"drd2": {
"source": 0.16,
"target": 0.55,
"change": 0.39
},
"bbbp": {
"source": 0.71,
"target": 0.91,
"change": 0.2
},
"mutagenicity":... | 4 | train | seen | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5cc(F)cc(F)c5OC)C4)CC3C(=O)O)c2c1 | bbbp+drd2+plogp |
mumoinstruct:train:3598c6cdeeaf19c8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ncnc(N2CCC3(CCNC3=O)CC2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
... | <SMILES> Cc1ncnc(N2CCN(C3CC3)CC2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "Cc1ncnc(N2CCC3(CCNC3=O)CC2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -1.26, "target": -0.14, "change": 1.12}, "qed": {"source": 0.74, "target": 0.84, "change": 0.1}, "drd2": {"source": 0.01, "target": 0.35, "change": 0.34}, "bbbp": {"source": 0.65, "target": 0.9, "change": 0.25}, "mutagen... | bbbp+drd2+plogp | Cc1ncnc(N2CCC3(CCNC3=O)CC2)c1C#Cc1ccc(N)nc1 | Cc1ncnc(N2CCN(C3CC3)CC2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -1.26,
"target": -0.14,
"change": 1.12
},
"qed": {
"source": 0.74,
"target": 0.84,
"change": 0.1
},
"drd2": {
"source": 0.01,
"target": 0.35,
"change": 0.34
},
"bbbp": {
"source": 0.65,
"target": 0.9,
"change": 0.25
},
"mutagenicit... | 5 | train | seen | Cc1ncnc(N2CCN(C3CC3)CC2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:0db5b1a35cde6aba | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(OCC(O)CN2CCN(CC(O)COC(C)C)CC2)c(C(C)(C)C)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized... | <SMILES> COc1ccccc1N1CCN(CC(O)COc2ccc(C)cc2C(C)(C)C)CC1 </SMILES> | {"source_smiles": "Cc1ccc(OCC(O)CN2CCN(CC(O)COC(C)C)CC2)c(C(C)(C)C)c1", "properties": {"plogp": {"source": 0.03, "target": 1.69, "change": 1.66}, "qed": {"source": 0.6, "target": 0.75, "change": 0.15}, "drd2": {"source": 0.02, "target": 0.43, "change": 0.41}, "bbbp": {"source": 0.58, "target": 0.87, "change": 0.29}, "m... | bbbp+drd2+plogp | Cc1ccc(OCC(O)CN2CCN(CC(O)COC(C)C)CC2)c(C(C)(C)C)c1 | COc1ccccc1N1CCN(CC(O)COc2ccc(C)cc2C(C)(C)C)CC1 | {
"plogp": {
"source": 0.03,
"target": 1.69,
"change": 1.66
},
"qed": {
"source": 0.6,
"target": 0.75,
"change": 0.15
},
"drd2": {
"source": 0.02,
"target": 0.43,
"change": 0.41
},
"bbbp": {
"source": 0.58,
"target": 0.87,
"change": 0.29
},
"mutagenicity... | 4 | train | seen | COc1ccccc1N1CCN(CC(O)COc2ccc(C)cc2C(C)(C)C)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:1f4cb2f01d3c3b19 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNCc1cc(C#CCCN2CCNC(=O)C2)ccc1Oc1ccc(SC)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
... | <SMILES> CNCc1cc(C#CCCN2CCN(C3CC3)CC2)ccc1Oc1ccc(SC)cc1 </SMILES> | {"source_smiles": "CNCc1cc(C#CCCN2CCNC(=O)C2)ccc1Oc1ccc(SC)cc1", "properties": {"plogp": {"source": 1.03, "target": 2.1, "change": 1.07}, "qed": {"source": 0.54, "target": 0.49, "change": -0.05}, "drd2": {"source": 0.25, "target": 0.81, "change": 0.56}, "bbbp": {"source": 0.51, "target": 0.86, "change": 0.35}, "mutagen... | bbbp+drd2+plogp | CNCc1cc(C#CCCN2CCNC(=O)C2)ccc1Oc1ccc(SC)cc1 | CNCc1cc(C#CCCN2CCN(C3CC3)CC2)ccc1Oc1ccc(SC)cc1 | {
"plogp": {
"source": 1.03,
"target": 2.1,
"change": 1.07
},
"qed": {
"source": 0.54,
"target": 0.49,
"change": -0.05
},
"drd2": {
"source": 0.25,
"target": 0.81,
"change": 0.56
},
"bbbp": {
"source": 0.51,
"target": 0.86,
"change": 0.35
},
"mutagenicit... | 2 | train | seen | CNCc1cc(C#CCCN2CCN(C3CC3)CC2)ccc1Oc1ccc(SC)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:d99de4ad8896d99f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octano... | <SMILES> N=C(N)Nc1cccc2[nH]c3c(c12)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES> | {"source_smiles": "CC(=O)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -28.61, "target": -19.89, "change": 8.72}, "qed": {"source": 0.29, "target": 0.26, "change": -0.03}, "drd2": {"source": 0.03, "target": 0.85, "change": 0.82}, "bbbp": {"sour... | bbbp+drd2+plogp | CC(=O)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | N=C(N)Nc1cccc2[nH]c3c(c12)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -28.61,
"target": -19.89,
"change": 8.72
},
"qed": {
"source": 0.29,
"target": 0.26,
"change": -0.03
},
"drd2": {
"source": 0.03,
"target": 0.85,
"change": 0.82
},
"bbbp": {
"source": 0.53,
"target": 0.8,
"change": 0.27
},
"mutagen... | 4 | train | seen | N=C(N)Nc1cccc2[nH]c3c(c12)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | bbbp+drd2+plogp |
mumoinstruct:train:0b4573b67a1c82bf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(C4OC(CO)C(O)C(O)C4O)CC3)c(F)cc2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficie... | <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(C4CC4)CC3)c(F)cc2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cn(C2CC2)c2cc(N3CCN(C4OC(CO)C(O)C(O)C4O)CC3)c(F)cc2c1=O", "properties": {"plogp": {"source": -3.29, "target": 0.9, "change": 4.19}, "qed": {"source": 0.35, "target": 0.89, "change": 0.54}, "drd2": {"source": 0.04, "target": 0.47, "change": 0.43}, "bbbp": {"source": 0.16, "target": 0.55, "chan... | bbbp+drd2+plogp | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C4OC(CO)C(O)C(O)C4O)CC3)c(F)cc2c1=O | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C4CC4)CC3)c(F)cc2c1=O | {
"plogp": {
"source": -3.29,
"target": 0.9,
"change": 4.19
},
"qed": {
"source": 0.35,
"target": 0.89,
"change": 0.54
},
"drd2": {
"source": 0.04,
"target": 0.47,
"change": 0.43
},
"bbbp": {
"source": 0.16,
"target": 0.55,
"change": 0.39
},
"mutagenicit... | 4 | train | seen | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C4CC4)CC3)c(F)cc2c1=O | bbbp+drd2+plogp |
mumoinstruct:train:711a6c68d8794bc9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCN(Cc5ncccn5)C4)cc23)ccn1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pena... | <SMILES> Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCN(CCc5ccccc5F)C4)cc23)ccn1 </SMILES> | {"source_smiles": "Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCN(Cc5ncccn5)C4)cc23)ccn1", "properties": {"plogp": {"source": 0.63, "target": 1.74, "change": 1.11}, "qed": {"source": 0.51, "target": 0.45, "change": -0.06}, "drd2": {"source": 0.1, "target": 0.92, "change": 0.82}, "bbbp": {"source": 0.58, "target": 0.87, "change": 0.2... | bbbp+drd2+plogp | Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCN(Cc5ncccn5)C4)cc23)ccn1 | Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCN(CCc5ccccc5F)C4)cc23)ccn1 | {
"plogp": {
"source": 0.63,
"target": 1.74,
"change": 1.11
},
"qed": {
"source": 0.51,
"target": 0.45,
"change": -0.06
},
"drd2": {
"source": 0.1,
"target": 0.92,
"change": 0.82
},
"bbbp": {
"source": 0.58,
"target": 0.87,
"change": 0.29
},
"mutagenicit... | 4 | train | seen | Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCN(CCc5ccccc5F)C4)cc23)ccn1 | bbbp+drd2+plogp |
mumoinstruct:train:c0283ee23357ac34 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2nccc(C(O)CN3CCC(NC(=O)C=Cc4cc([N+](=O)[O-])ccc4OC)CC3)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffi... | <SMILES> COc1ccc2nccc(C(O)CN3CCC(NC(=O)C=Cc4cccc(-c5ccccc5)c4)CC3)c2c1 </SMILES> | {"source_smiles": "COc1ccc2nccc(C(O)CN3CCC(NC(=O)C=Cc4cc([N+](=O)[O-])ccc4OC)CC3)c2c1", "properties": {"plogp": {"source": 0.87, "target": 2.27, "change": 1.4}, "qed": {"source": 0.26, "target": 0.32, "change": 0.06}, "drd2": {"source": 0.03, "target": 0.56, "change": 0.53}, "bbbp": {"source": 0.26, "target": 0.46, "ch... | bbbp+drd2+plogp | COc1ccc2nccc(C(O)CN3CCC(NC(=O)C=Cc4cc([N+](=O)[O-])ccc4OC)CC3)c2c1 | COc1ccc2nccc(C(O)CN3CCC(NC(=O)C=Cc4cccc(-c5ccccc5)c4)CC3)c2c1 | {
"plogp": {
"source": 0.87,
"target": 2.27,
"change": 1.4
},
"qed": {
"source": 0.26,
"target": 0.32,
"change": 0.06
},
"drd2": {
"source": 0.03,
"target": 0.56,
"change": 0.53
},
"bbbp": {
"source": 0.26,
"target": 0.46,
"change": 0.2
},
"mutagenicity"... | 4 | train | seen | COc1ccc2nccc(C(O)CN3CCC(NC(=O)C=Cc4cccc(-c5ccccc5)c4)CC3)c2c1 | bbbp+drd2+plogp |
mumoinstruct:train:df8c5b7416302b59 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(CC(CCN1CCC(c2ccccc2[S+](C)[O-])CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)c(C#N)c2ccccc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-wate... | <SMILES> CN(CC(CCN1CCC(c2ccccc2[S+](C)[O-])CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Br)cc2ccccc12 </SMILES> | {"source_smiles": "CN(CC(CCN1CCC(c2ccccc2[S+](C)[O-])CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)c(C#N)c2ccccc12", "properties": {"plogp": {"source": 2.65, "target": 3.66, "change": 1.01}, "qed": {"source": 0.17, "target": 0.17, "change": 0.0}, "drd2": {"source": 0.14, "target": 0.39, "change": 0.25}, "bbbp": {"source": 0.69, "... | bbbp+drd2+plogp | CN(CC(CCN1CCC(c2ccccc2[S+](C)[O-])CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)c(C#N)c2ccccc12 | CN(CC(CCN1CCC(c2ccccc2[S+](C)[O-])CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Br)cc2ccccc12 | {
"plogp": {
"source": 2.65,
"target": 3.66,
"change": 1.01
},
"qed": {
"source": 0.17,
"target": 0.17,
"change": 0
},
"drd2": {
"source": 0.14,
"target": 0.39,
"change": 0.25
},
"bbbp": {
"source": 0.69,
"target": 0.91,
"change": 0.22
},
"mutagenicity":... | 4 | train | seen | CN(CC(CCN1CCC(c2ccccc2[S+](C)[O-])CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Br)cc2ccccc12 | bbbp+drd2+plogp |
mumoinstruct:train:bfca3a954fb06df8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(C)O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(C)O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.22, "target": 1.15, "change": 1.37}, "qed": {"source": 0.53, "target": 0.57, "change": 0.04}, "drd2": {"source": 0.23, "target": 0.46, "change": 0.23}, "bbbp": {"source": 0.35, "target": 0.84, "chang... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(C)O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.22,
"target": 1.15,
"change": 1.37
},
"qed": {
"source": 0.53,
"target": 0.57,
"change": 0.04
},
"drd2": {
"source": 0.23,
"target": 0.46,
"change": 0.23
},
"bbbp": {
"source": 0.35,
"target": 0.84,
"change": 0.49
},
"mutagenici... | 0 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
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