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:d73fa86540243985 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2c(OCC(O)CO)cccc21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized l... | <SMILES> O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2c(OCCN3CCOCC3)cccc21 </SMILES> | {"source_smiles": "O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2c(OCC(O)CO)cccc21", "properties": {"plogp": {"source": -2.2, "target": -1.03, "change": 1.17}, "qed": {"source": 0.56, "target": 0.57, "change": 0.01}, "drd2": {"source": 0.05, "target": 0.37, "change": 0.32}, "bbbp": {"source": 0.65, "target": 0.86, "change": 0.21}, "m... | bbbp+drd2+plogp | O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2c(OCC(O)CO)cccc21 | O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2c(OCCN3CCOCC3)cccc21 | {
"plogp": {
"source": -2.2,
"target": -1.03,
"change": 1.17
},
"qed": {
"source": 0.56,
"target": 0.57,
"change": 0.01
},
"drd2": {
"source": 0.05,
"target": 0.37,
"change": 0.32
},
"bbbp": {
"source": 0.65,
"target": 0.86,
"change": 0.21
},
"mutagenici... | 1 | train | seen | O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2c(OCCN3CCOCC3)cccc21 | bbbp+drd2+plogp |
mumoinstruct:train:4da67ab32c6556ab | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(c1ccc2nc(O)c(O)nc2c1)N1CCN(Cc2ccccc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)... | <SMILES> O=C(c1ccc2cc[nH]c2c1)N1CCN(Cc2ccccc2)CC1 </SMILES> | {"source_smiles": "O=C(c1ccc2nc(O)c(O)nc2c1)N1CCN(Cc2ccccc2)CC1", "properties": {"plogp": {"source": 0.83, "target": 2.03, "change": 1.2}, "qed": {"source": 0.74, "target": 0.81, "change": 0.07}, "drd2": {"source": 0.02, "target": 0.51, "change": 0.49}, "bbbp": {"source": 0.72, "target": 0.98, "change": 0.26}, "mutagen... | bbbp+drd2+plogp | O=C(c1ccc2nc(O)c(O)nc2c1)N1CCN(Cc2ccccc2)CC1 | O=C(c1ccc2cc[nH]c2c1)N1CCN(Cc2ccccc2)CC1 | {
"plogp": {
"source": 0.83,
"target": 2.03,
"change": 1.2
},
"qed": {
"source": 0.74,
"target": 0.81,
"change": 0.07
},
"drd2": {
"source": 0.02,
"target": 0.51,
"change": 0.49
},
"bbbp": {
"source": 0.72,
"target": 0.98,
"change": 0.26
},
"mutagenicity... | 2 | train | seen | O=C(c1ccc2cc[nH]c2c1)N1CCN(Cc2ccccc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:4b840537abe90764 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(C(=O)N1CCC(F)C1)C(C(=O)NCCO)c1ccc(-c2ccc(F)cc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penali... | <SMILES> CN(C)CC(c1ccc(-c2ccc(F)cc2)cc1)C(N)C(=O)N1CCC(F)C1 </SMILES> | {"source_smiles": "NC(C(=O)N1CCC(F)C1)C(C(=O)NCCO)c1ccc(-c2ccc(F)cc2)cc1", "properties": {"plogp": {"source": -0.84, "target": 0.2, "change": 1.04}, "qed": {"source": 0.64, "target": 0.83, "change": 0.19}, "drd2": {"source": 0.01, "target": 0.25, "change": 0.24}, "bbbp": {"source": 0.52, "target": 0.96, "change": 0.44}... | bbbp+drd2+plogp | NC(C(=O)N1CCC(F)C1)C(C(=O)NCCO)c1ccc(-c2ccc(F)cc2)cc1 | CN(C)CC(c1ccc(-c2ccc(F)cc2)cc1)C(N)C(=O)N1CCC(F)C1 | {
"plogp": {
"source": -0.84,
"target": 0.2,
"change": 1.04
},
"qed": {
"source": 0.64,
"target": 0.83,
"change": 0.19
},
"drd2": {
"source": 0.01,
"target": 0.25,
"change": 0.24
},
"bbbp": {
"source": 0.52,
"target": 0.96,
"change": 0.44
},
"mutagenicit... | 4 | train | seen | CN(C)CC(c1ccc(-c2ccc(F)cc2)cc1)C(N)C(=O)N1CCC(F)C1 | bbbp+drd2+plogp |
mumoinstruct:train:f65b1ff44fff518d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1nc2cc(-n3ncc(C(=O)c4cc5cc(C(=O)N6CC(C)OC(C)C6)ccc5[nH]4)c3N)ccc2[nH]1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition ... | <SMILES> Cc1nc2cc(-n3ncc(C(=O)c4cc5cc(C6CCN(C(C)C)CC6)ccc5[nH]4)c3N)ccc2[nH]1 </SMILES> | {"source_smiles": "Cc1nc2cc(-n3ncc(C(=O)c4cc5cc(C(=O)N6CC(C)OC(C)C6)ccc5[nH]4)c3N)ccc2[nH]1", "properties": {"plogp": {"source": 0.28, "target": 2.06, "change": 1.78}, "qed": {"source": 0.32, "target": 0.31, "change": -0.01}, "drd2": {"source": 0.01, "target": 0.23, "change": 0.22}, "bbbp": {"source": 0.17, "target": 0... | bbbp+drd2+plogp | Cc1nc2cc(-n3ncc(C(=O)c4cc5cc(C(=O)N6CC(C)OC(C)C6)ccc5[nH]4)c3N)ccc2[nH]1 | Cc1nc2cc(-n3ncc(C(=O)c4cc5cc(C6CCN(C(C)C)CC6)ccc5[nH]4)c3N)ccc2[nH]1 | {
"plogp": {
"source": 0.28,
"target": 2.06,
"change": 1.78
},
"qed": {
"source": 0.32,
"target": 0.31,
"change": -0.01
},
"drd2": {
"source": 0.01,
"target": 0.23,
"change": 0.22
},
"bbbp": {
"source": 0.17,
"target": 0.52,
"change": 0.35
},
"mutagenici... | 4 | train | seen | Cc1nc2cc(-n3ncc(C(=O)c4cc5cc(C6CCN(C(C)C)CC6)ccc5[nH]4)c3N)ccc2[nH]1 | bbbp+drd2+plogp |
mumoinstruct:train:82367668248c719d | 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(Br)ccc5F)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": 1.77, "change": 1.67}, "qed": {"source": 0.51, "target": 0.35, "change": -0.16}, "drd2": {"source": 0.16, "target": 0.65, "change": 0.49}, "bbbp": {"source": 0.71, "target": 0.91, "change": ... | bbbp+drd2+plogp | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccn(C)n5)C4)CC3C(=O)O)c2c1 | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5cc(Br)ccc5F)C4)CC3C(=O)O)c2c1 | {
"plogp": {
"source": 0.1,
"target": 1.77,
"change": 1.67
},
"qed": {
"source": 0.51,
"target": 0.35,
"change": -0.16
},
"drd2": {
"source": 0.16,
"target": 0.65,
"change": 0.49
},
"bbbp": {
"source": 0.71,
"target": 0.91,
"change": 0.2
},
"mutagenicity... | 2 | train | seen | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5cc(Br)ccc5F)C4)CC3C(=O)O)c2c1 | bbbp+drd2+plogp |
mumoinstruct:train:6db9f8cc6f7951fd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NCCS(=O)(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(O)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalize... | <SMILES> CN1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(O)c1 </SMILES> | {"source_smiles": "NCCS(=O)(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(O)c1", "properties": {"plogp": {"source": 0.34, "target": 1.63, "change": 1.29}, "qed": {"source": 0.62, "target": 0.71, "change": 0.09}, "drd2": {"source": 0.14, "target": 0.54, "change": 0.4}, "bbbp": {"source": 0.4, "target": 0.88, "change": 0.48}, "m... | bbbp+drd2+plogp | NCCS(=O)(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(O)c1 | CN1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(O)c1 | {
"plogp": {
"source": 0.34,
"target": 1.63,
"change": 1.29
},
"qed": {
"source": 0.62,
"target": 0.71,
"change": 0.09
},
"drd2": {
"source": 0.14,
"target": 0.54,
"change": 0.4
},
"bbbp": {
"source": 0.4,
"target": 0.88,
"change": 0.48
},
"mutagenicity"... | 1 | train | seen | CN1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(O)c1 | bbbp+drd2+plogp |
mumoinstruct:train:f14ce9078f3ea79b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NCc1ccc(C(=O)Nc2cc(-c3ccccc3)ccc2O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your ... | <SMILES> CC1CCN(Cc2ccc(C(=O)Nc3cc(-c4ccccc4)ccc3O)cc2)CC1 </SMILES> | {"source_smiles": "NCc1ccc(C(=O)Nc2cc(-c3ccccc3)ccc2O)cc1", "properties": {"plogp": {"source": 2.68, "target": 3.69, "change": 1.01}, "qed": {"source": 0.64, "target": 0.55, "change": -0.09}, "drd2": {"source": 0.01, "target": 0.42, "change": 0.41}, "bbbp": {"source": 0.34, "target": 0.86, "change": 0.52}, "mutagenicit... | bbbp+drd2+plogp | NCc1ccc(C(=O)Nc2cc(-c3ccccc3)ccc2O)cc1 | CC1CCN(Cc2ccc(C(=O)Nc3cc(-c4ccccc4)ccc3O)cc2)CC1 | {
"plogp": {
"source": 2.68,
"target": 3.69,
"change": 1.01
},
"qed": {
"source": 0.64,
"target": 0.55,
"change": -0.09
},
"drd2": {
"source": 0.01,
"target": 0.42,
"change": 0.41
},
"bbbp": {
"source": 0.34,
"target": 0.86,
"change": 0.52
},
"mutagenici... | 4 | train | seen | CC1CCN(Cc2ccc(C(=O)Nc3cc(-c4ccccc4)ccc3O)cc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:c18ad334f6555136 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(C(=O)NC2CCN(C)CC2)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)NC(C)(C)CO3)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water par... | <SMILES> COc1cc(C(=O)NC2CCN(C)CC2)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2CCC3C)n1 </SMILES> | {"source_smiles": "COc1cc(C(=O)NC2CCN(C)CC2)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)NC(C)(C)CO3)n1", "properties": {"plogp": {"source": -1.88, "target": 2.23, "change": 4.11}, "qed": {"source": 0.31, "target": 0.33, "change": 0.02}, "drd2": {"source": 0.14, "target": 0.47, "change": 0.33}, "bbbp": {"source": 0.66, "tar... | bbbp+drd2+plogp | COc1cc(C(=O)NC2CCN(C)CC2)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)NC(C)(C)CO3)n1 | COc1cc(C(=O)NC2CCN(C)CC2)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2CCC3C)n1 | {
"plogp": {
"source": -1.88,
"target": 2.23,
"change": 4.11
},
"qed": {
"source": 0.31,
"target": 0.33,
"change": 0.02
},
"drd2": {
"source": 0.14,
"target": 0.47,
"change": 0.33
},
"bbbp": {
"source": 0.66,
"target": 0.88,
"change": 0.22
},
"mutagenici... | 0 | train | seen | COc1cc(C(=O)NC2CCN(C)CC2)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2CCC3C)n1 | bbbp+drd2+plogp |
mumoinstruct:train:6480c2d3986128db | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalize... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4cc(-c5ccc(F)cc5)no4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -1.39, "target": 0.82, "change": 2.21}, "qed": {"source": 0.72, "target": 0.52, "change": -0.2}, "drd2": {"source": 0.0, "target": 0.48, "change": 0.48}, "bbbp": {"source": 0.29, "target": 0.51, "change": 0.22}, ... | bbbp+drd2+plogp | CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4cc(-c5ccc(F)cc5)no4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.39,
"target": 0.82,
"change": 2.21
},
"qed": {
"source": 0.72,
"target": 0.52,
"change": -0.2
},
"drd2": {
"source": 0,
"target": 0.48,
"change": 0.48
},
"bbbp": {
"source": 0.29,
"target": 0.51,
"change": 0.22
},
"mutagenicity"... | 2 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4cc(-c5ccc(F)cc5)no4)CC3)c(F)c2)C(=O)O1 | bbbp+drd2+plogp |
mumoinstruct:train:f1a178169ecede66 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2c(cc1OCC(O)CO)Cc1c-2n[nH]c1-c1ccc(C#N)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized l... | <SMILES> COc1cc2c(cc1OCCCN1CCOCC1)Cc1c-2n[nH]c1-c1ccc(C#N)cc1 </SMILES> | {"source_smiles": "COc1cc2c(cc1OCC(O)CO)Cc1c-2n[nH]c1-c1ccc(C#N)cc1", "properties": {"plogp": {"source": -0.01, "target": 1.48, "change": 1.49}, "qed": {"source": 0.48, "target": 0.45, "change": -0.03}, "drd2": {"source": 0.0, "target": 0.31, "change": 0.31}, "bbbp": {"source": 0.32, "target": 0.76, "change": 0.44}, "m... | bbbp+drd2+plogp | COc1cc2c(cc1OCC(O)CO)Cc1c-2n[nH]c1-c1ccc(C#N)cc1 | COc1cc2c(cc1OCCCN1CCOCC1)Cc1c-2n[nH]c1-c1ccc(C#N)cc1 | {
"plogp": {
"source": -0.01,
"target": 1.48,
"change": 1.49
},
"qed": {
"source": 0.48,
"target": 0.45,
"change": -0.03
},
"drd2": {
"source": 0,
"target": 0.31,
"change": 0.31
},
"bbbp": {
"source": 0.32,
"target": 0.76,
"change": 0.44
},
"mutagenicity... | 0 | train | seen | COc1cc2c(cc1OCCCN1CCOCC1)Cc1c-2n[nH]c1-c1ccc(C#N)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:976fa7d975a8bd87 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1(O)CN(S(=O)(=O)c2ccc3c(C(=O)NCC(O)CN4CCC(Oc5ccc(Cl)c(Cl)c5)CC4)c[nH]c(=O)c3c2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water... | <SMILES> O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(F)ccc12 </SMILES> | {"source_smiles": "CC1(O)CN(S(=O)(=O)c2ccc3c(C(=O)NCC(O)CN4CCC(Oc5ccc(Cl)c(Cl)c5)CC4)c[nH]c(=O)c3c2)C1", "properties": {"plogp": {"source": -0.44, "target": 1.01, "change": 1.45}, "qed": {"source": 0.28, "target": 0.45, "change": 0.17}, "drd2": {"source": 0.19, "target": 0.91, "change": 0.72}, "bbbp": {"source": 0.17, ... | bbbp+drd2+plogp | CC1(O)CN(S(=O)(=O)c2ccc3c(C(=O)NCC(O)CN4CCC(Oc5ccc(Cl)c(Cl)c5)CC4)c[nH]c(=O)c3c2)C1 | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(F)ccc12 | {
"plogp": {
"source": -0.44,
"target": 1.01,
"change": 1.45
},
"qed": {
"source": 0.28,
"target": 0.45,
"change": 0.17
},
"drd2": {
"source": 0.19,
"target": 0.91,
"change": 0.72
},
"bbbp": {
"source": 0.17,
"target": 0.6,
"change": 0.43
},
"mutagenicit... | 5 | train | seen | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(F)ccc12 | bbbp+drd2+plogp |
mumoinstruct:train:19139c50dbc664b2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OCCN1CCN(CC(O)COCCOc2ccc(Br)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your res... | <SMILES> Nc1ccccc1N1CCN(CC(O)COCCOc2ccc(Br)cc2)CC1 </SMILES> | {"source_smiles": "OCCN1CCN(CC(O)COCCOc2ccc(Br)cc2)CC1", "properties": {"plogp": {"source": -0.39, "target": 0.8, "change": 1.19}, "qed": {"source": 0.56, "target": 0.45, "change": -0.11}, "drd2": {"source": 0.01, "target": 0.48, "change": 0.47}, "bbbp": {"source": 0.53, "target": 0.76, "change": 0.23}, "mutagenicity":... | bbbp+drd2+plogp | OCCN1CCN(CC(O)COCCOc2ccc(Br)cc2)CC1 | Nc1ccccc1N1CCN(CC(O)COCCOc2ccc(Br)cc2)CC1 | {
"plogp": {
"source": -0.39,
"target": 0.8,
"change": 1.19
},
"qed": {
"source": 0.56,
"target": 0.45,
"change": -0.11
},
"drd2": {
"source": 0.01,
"target": 0.48,
"change": 0.47
},
"bbbp": {
"source": 0.53,
"target": 0.76,
"change": 0.23
},
"mutagenici... | 5 | val | seen | Nc1ccccc1N1CCN(CC(O)COCCOc2ccc(Br)cc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:510bb93f15feee0b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc(CN2CCCNCCCNCCNCCC2)c2cccnc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your res... | <SMILES> Oc1ccc(CN2CCN(c3ccccc3)CC2)c2cccnc12 </SMILES> | {"source_smiles": "Oc1ccc(CN2CCCNCCCNCCNCCC2)c2cccnc12", "properties": {"plogp": {"source": -31.79, "target": 2.04, "change": 33.83}, "qed": {"source": 0.64, "target": 0.8, "change": 0.16}, "drd2": {"source": 0.22, "target": 0.7, "change": 0.48}, "bbbp": {"source": 0.51, "target": 0.97, "change": 0.46}, "mutagenicity":... | bbbp+drd2+plogp | Oc1ccc(CN2CCCNCCCNCCNCCC2)c2cccnc12 | Oc1ccc(CN2CCN(c3ccccc3)CC2)c2cccnc12 | {
"plogp": {
"source": -31.79,
"target": 2.04,
"change": 33.83
},
"qed": {
"source": 0.64,
"target": 0.8,
"change": 0.16
},
"drd2": {
"source": 0.22,
"target": 0.7,
"change": 0.48
},
"bbbp": {
"source": 0.51,
"target": 0.97,
"change": 0.46
},
"mutagenici... | 4 | val | seen | Oc1ccc(CN2CCN(c3ccccc3)CC2)c2cccnc12 | bbbp+drd2+plogp |
mumoinstruct:train:a8adc3f4f8167e3b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOC(=O)C(=O)Nc1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffi... | <SMILES> CC(C)c1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 </SMILES> | {"source_smiles": "CCOC(=O)C(=O)Nc1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1", "properties": {"plogp": {"source": 2.47, "target": 3.83, "change": 1.36}, "qed": {"source": 0.21, "target": 0.36, "change": 0.15}, "drd2": {"source": 0.2, "target": 0.62, "change": 0.42}, "bbbp": {"source": 0.51, "target": 0.74, "ch... | bbbp+drd2+plogp | CCOC(=O)C(=O)Nc1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 | CC(C)c1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 | {
"plogp": {
"source": 2.47,
"target": 3.83,
"change": 1.36
},
"qed": {
"source": 0.21,
"target": 0.36,
"change": 0.15
},
"drd2": {
"source": 0.2,
"target": 0.62,
"change": 0.42
},
"bbbp": {
"source": 0.51,
"target": 0.74,
"change": 0.23
},
"mutagenicity... | 5 | val | seen | CC(C)c1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:2ad7f4546f749fc2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1c(Nc2c(C#N)cncc2C=Cc2ccccc2OCCN2CCN(C)CC2)ccc2[nH]ccc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (p... | <SMILES> Cc1c(Nc2c(C#N)cncc2C=CCCN2CCC(c3ccccc3)CC2)ccc2[nH]ccc12 </SMILES> | {"source_smiles": "Cc1c(Nc2c(C#N)cncc2C=Cc2ccccc2OCCN2CCN(C)CC2)ccc2[nH]ccc12", "properties": {"plogp": {"source": 2.38, "target": 3.42, "change": 1.04}, "qed": {"source": 0.35, "target": 0.32, "change": -0.03}, "drd2": {"source": 0.18, "target": 0.75, "change": 0.57}, "bbbp": {"source": 0.68, "target": 0.89, "change":... | bbbp+drd2+plogp | Cc1c(Nc2c(C#N)cncc2C=Cc2ccccc2OCCN2CCN(C)CC2)ccc2[nH]ccc12 | Cc1c(Nc2c(C#N)cncc2C=CCCN2CCC(c3ccccc3)CC2)ccc2[nH]ccc12 | {
"plogp": {
"source": 2.38,
"target": 3.42,
"change": 1.04
},
"qed": {
"source": 0.35,
"target": 0.32,
"change": -0.03
},
"drd2": {
"source": 0.18,
"target": 0.75,
"change": 0.57
},
"bbbp": {
"source": 0.68,
"target": 0.89,
"change": 0.21
},
"mutagenici... | 5 | val | seen | Cc1c(Nc2c(C#N)cncc2C=CCCN2CCC(c3ccccc3)CC2)ccc2[nH]ccc12 | 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> CCC(=O)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": -20.36, "change": 1.24}, "qed": {"source": 0.34, "target": 0.72, "change": 0.38}, "drd2": {"source": 0.06, "target": 0.32, "change": 0.26}, "bbbp": {"source": 0.52, "target": 0.9, "chan... | bbbp+drd2+plogp | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | CCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -21.6,
"target": -20.36,
"change": 1.24
},
"qed": {
"source": 0.34,
"target": 0.72,
"change": 0.38
},
"drd2": {
"source": 0.06,
"target": 0.32,
"change": 0.26
},
"bbbp": {
"source": 0.52,
"target": 0.9,
"change": 0.38
},
"mutagenic... | 4 | val | seen | CCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | bbbp+drd2+plogp |
mumoinstruct:train:7b6a693f4e28966e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(c4nc(N)nc(N)n4)CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (p... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(c4nc(N)nc(N)n4)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -1.64, "target": 0.58, "change": 2.22}, "qed": {"source": 0.57, "target": 0.66, "change": 0.09}, "drd2": {"source": 0.01, "target": 0.51, "change": 0.5}, "bbbp": {"source": 0.5, "target": 0.71, "change": 0... | bbbp+drd2+plogp | CC(=O)NCC1CN(c2ccc(N3CCN(c4nc(N)nc(N)n4)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.64,
"target": 0.58,
"change": 2.22
},
"qed": {
"source": 0.57,
"target": 0.66,
"change": 0.09
},
"drd2": {
"source": 0.01,
"target": 0.51,
"change": 0.5
},
"bbbp": {
"source": 0.5,
"target": 0.71,
"change": 0.21
},
"mutagenicity... | 0 | val | seen | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 | bbbp+drd2+plogp |
mumoinstruct:train:254f6d632b4dab35 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1nnc(C2OC(OC3C=CC4C5Cc6ccc(O)c7c6C4(CCN5C)C3O7)C(O)C(O)C2O)o1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficie... | <SMILES> COC1C=CC2C3Cc4ccc(O)c5c4C2(CCN3C)C1O5 </SMILES> | {"source_smiles": "Cc1nnc(C2OC(OC3C=CC4C5Cc6ccc(O)c7c6C4(CCN5C)C3O7)C(O)C(O)C2O)o1", "properties": {"plogp": {"source": -22.68, "target": -20.45, "change": 2.23}, "qed": {"source": 0.43, "target": 0.8, "change": 0.37}, "drd2": {"source": 0.04, "target": 0.44, "change": 0.4}, "bbbp": {"source": 0.52, "target": 0.99, "ch... | bbbp+drd2+plogp | Cc1nnc(C2OC(OC3C=CC4C5Cc6ccc(O)c7c6C4(CCN5C)C3O7)C(O)C(O)C2O)o1 | COC1C=CC2C3Cc4ccc(O)c5c4C2(CCN3C)C1O5 | {
"plogp": {
"source": -22.68,
"target": -20.45,
"change": 2.23
},
"qed": {
"source": 0.43,
"target": 0.8,
"change": 0.37
},
"drd2": {
"source": 0.04,
"target": 0.44,
"change": 0.4
},
"bbbp": {
"source": 0.52,
"target": 0.99,
"change": 0.47
},
"mutagenic... | 5 | val | seen | COC1C=CC2C3Cc4ccc(O)c5c4C2(CCN3C)C1O5 | bbbp+drd2+plogp |
mumoinstruct:train:2bbdf3a831db2869 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CC2)CNC(=O)C3)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pena... | <SMILES> Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CCN(CC(F)(F)F)C3)CC2)nc1 </SMILES> | {"source_smiles": "Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CC2)CNC(=O)C3)nc1", "properties": {"plogp": {"source": 0.92, "target": 2.06, "change": 1.14}, "qed": {"source": 0.53, "target": 0.44, "change": -0.09}, "drd2": {"source": 0.01, "target": 0.67, "change": 0.66}, "bbbp": {"source": 0.5, "target": 0.72, "change": 0.2... | bbbp+drd2+plogp | Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CC2)CNC(=O)C3)nc1 | Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CCN(CC(F)(F)F)C3)CC2)nc1 | {
"plogp": {
"source": 0.92,
"target": 2.06,
"change": 1.14
},
"qed": {
"source": 0.53,
"target": 0.44,
"change": -0.09
},
"drd2": {
"source": 0.01,
"target": 0.67,
"change": 0.66
},
"bbbp": {
"source": 0.5,
"target": 0.72,
"change": 0.22
},
"mutagenicit... | 5 | val | seen | Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CCN(CC(F)(F)F)C3)CC2)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:ded25d7b933572a3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(CO)(CO)CO)CC3)c(F)cc2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pena... | <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)CN4CCN(c5ccccc5)CC4)CC3)c(F)cc2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(CO)(CO)CO)CC3)c(F)cc2c1=O", "properties": {"plogp": {"source": -1.49, "target": 0.9, "change": 2.39}, "qed": {"source": 0.48, "target": 0.52, "change": 0.04}, "drd2": {"source": 0.05, "target": 0.33, "change": 0.28}, "bbbp": {"source": 0.24, "target": 0.52, "change": 0.2... | bbbp+drd2+plogp | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(CO)(CO)CO)CC3)c(F)cc2c1=O | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)CN4CCN(c5ccccc5)CC4)CC3)c(F)cc2c1=O | {
"plogp": {
"source": -1.49,
"target": 0.9,
"change": 2.39
},
"qed": {
"source": 0.48,
"target": 0.52,
"change": 0.04
},
"drd2": {
"source": 0.05,
"target": 0.33,
"change": 0.28
},
"bbbp": {
"source": 0.24,
"target": 0.52,
"change": 0.28
},
"mutagenicit... | 1 | val | seen | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)CN4CCN(c5ccccc5)CC4)CC3)c(F)cc2c1=O | bbbp+drd2+plogp |
mumoinstruct:train:a8acf4edec8f838c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(C(C)=O)ccc1OCCCN1CC[NH+](C)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your r... | <SMILES> COc1cc(C(C)=O)ccc1OCCCN1CCC(Cc2ccccc2)CC1 </SMILES> | {"source_smiles": "COc1cc(C(C)=O)ccc1OCCCN1CC[NH+](C)CC1", "properties": {"plogp": {"source": -1.21, "target": 3.01, "change": 4.22}, "qed": {"source": 0.59, "target": 0.47, "change": -0.12}, "drd2": {"source": 0.02, "target": 0.25, "change": 0.23}, "bbbp": {"source": 0.65, "target": 0.98, "change": 0.33}, "mutagenicit... | bbbp+drd2+plogp | COc1cc(C(C)=O)ccc1OCCCN1CC[NH+](C)CC1 | COc1cc(C(C)=O)ccc1OCCCN1CCC(Cc2ccccc2)CC1 | {
"plogp": {
"source": -1.21,
"target": 3.01,
"change": 4.22
},
"qed": {
"source": 0.59,
"target": 0.47,
"change": -0.12
},
"drd2": {
"source": 0.02,
"target": 0.25,
"change": 0.23
},
"bbbp": {
"source": 0.65,
"target": 0.98,
"change": 0.33
},
"mutagenic... | 1 | val | seen | COc1cc(C(C)=O)ccc1OCCCN1CCC(Cc2ccccc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:22ac26eb172455b1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(CO)C(=O)O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pen... | <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C </SMILES> | {"source_smiles": "Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(CO)C(=O)O", "properties": {"plogp": {"source": -1.79, "target": 0.32, "change": 2.11}, "qed": {"source": 0.4, "target": 0.9, "change": 0.5}, "drd2": {"source": 0.02, "target": 0.24, "change": 0.22}, "bbbp": {"source": 0.11, "target": 0.82, "change": 0.71... | bbbp+drd2+plogp | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(CO)C(=O)O | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C | {
"plogp": {
"source": -1.79,
"target": 0.32,
"change": 2.11
},
"qed": {
"source": 0.4,
"target": 0.9,
"change": 0.5
},
"drd2": {
"source": 0.02,
"target": 0.24,
"change": 0.22
},
"bbbp": {
"source": 0.11,
"target": 0.82,
"change": 0.71
},
"mutagenicity"... | 0 | val | seen | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C | bbbp+drd2+plogp |
mumoinstruct:train:10b40115dcee8ad9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2c3c1OC1C(OC4OC(C(=O)O)C(O)C(O)C4O)C=CC4C(C2)N(C)CCC341 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficien... | <SMILES> COc1ccc2c3c1OC1C(O)C=CC4C(C2)N(C)CCC341 </SMILES> | {"source_smiles": "COc1ccc2c3c1OC1C(OC4OC(C(=O)O)C(O)C(O)C4O)C=CC4C(C2)N(C)CCC341", "properties": {"plogp": {"source": -29.8, "target": -27.5, "change": 2.3}, "qed": {"source": 0.42, "target": 0.8, "change": 0.38}, "drd2": {"source": 0.02, "target": 0.29, "change": 0.27}, "bbbp": {"source": 0.58, "target": 0.99, "chang... | bbbp+drd2+plogp | COc1ccc2c3c1OC1C(OC4OC(C(=O)O)C(O)C(O)C4O)C=CC4C(C2)N(C)CCC341 | COc1ccc2c3c1OC1C(O)C=CC4C(C2)N(C)CCC341 | {
"plogp": {
"source": -29.8,
"target": -27.5,
"change": 2.3
},
"qed": {
"source": 0.42,
"target": 0.8,
"change": 0.38
},
"drd2": {
"source": 0.02,
"target": 0.29,
"change": 0.27
},
"bbbp": {
"source": 0.58,
"target": 0.99,
"change": 0.41
},
"mutagenicit... | 4 | val | seen | COc1ccc2c3c1OC1C(O)C=CC4C(C2)N(C)CCC341 | bbbp+drd2+plogp |
mumoinstruct:train:d1607077f772de2a | 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> C[N+](C)(C)CCc1ccc2[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": -19.22, "change": 9.59}, "qed": {"source": 0.26, "target": 0.47, "change": 0.21}, "drd2": {"source": 0.04, "target": 0.44, "change": 0.4}, "bbbp": {"source": 0.5... | bbbp+drd2+plogp | Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 | C[N+](C)(C)CCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -28.81,
"target": -19.22,
"change": 9.59
},
"qed": {
"source": 0.26,
"target": 0.47,
"change": 0.21
},
"drd2": {
"source": 0.04,
"target": 0.44,
"change": 0.4
},
"bbbp": {
"source": 0.57,
"target": 0.79,
"change": 0.22
},
"mutageni... | 0 | val | seen | C[N+](C)(C)CCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | bbbp+drd2+plogp |
mumoinstruct:train:f9fc7c3a97730023 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc2c(C(=O)NCC(O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition ... | <SMILES> O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1cc(=O)[nH]c2ccccc12 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc2c(C(=O)NCC(O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1", "properties": {"plogp": {"source": -0.19, "target": 1.09, "change": 1.28}, "qed": {"source": 0.32, "target": 0.47, "change": 0.15}, "drd2": {"source": 0.39, "target": 0.78, "change": 0.39}, "bbbp": {"source": 0.26, "target": 0... | bbbp+drd2+plogp | NS(=O)(=O)c1ccc2c(C(=O)NCC(O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1 | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1cc(=O)[nH]c2ccccc12 | {
"plogp": {
"source": -0.19,
"target": 1.09,
"change": 1.28
},
"qed": {
"source": 0.32,
"target": 0.47,
"change": 0.15
},
"drd2": {
"source": 0.39,
"target": 0.78,
"change": 0.39
},
"bbbp": {
"source": 0.26,
"target": 0.6,
"change": 0.34
},
"mutagenicit... | 4 | val | seen | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1cc(=O)[nH]c2ccccc12 | bbbp+drd2+plogp |
mumoinstruct:train:b8f8f8e463f4834f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=c1cccc2n1CC1CC2CN(CC(O)CN2CC3CC(C2)c2cccc(=O)n2C3)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penal... | <SMILES> Cc1ccc(CN2CC3CC(C2)c2cccc(=O)n2C3)cc1 </SMILES> | {"source_smiles": "O=c1cccc2n1CC1CC2CN(CC(O)CN2CC3CC(C2)c2cccc(=O)n2C3)C1", "properties": {"plogp": {"source": -10.25, "target": -7.24, "change": 3.01}, "qed": {"source": 0.77, "target": 0.85, "change": 0.08}, "drd2": {"source": 0.06, "target": 0.32, "change": 0.26}, "bbbp": {"source": 0.5, "target": 0.99, "change": 0.... | bbbp+drd2+plogp | O=c1cccc2n1CC1CC2CN(CC(O)CN2CC3CC(C2)c2cccc(=O)n2C3)C1 | Cc1ccc(CN2CC3CC(C2)c2cccc(=O)n2C3)cc1 | {
"plogp": {
"source": -10.25,
"target": -7.24,
"change": 3.01
},
"qed": {
"source": 0.77,
"target": 0.85,
"change": 0.08
},
"drd2": {
"source": 0.06,
"target": 0.32,
"change": 0.26
},
"bbbp": {
"source": 0.5,
"target": 0.99,
"change": 0.49
},
"mutagenic... | 5 | val | seen | Cc1ccc(CN2CC3CC(C2)c2cccc(=O)n2C3)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:71e38373a91395bb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNS(=O)(=O)c1cccc(CNc2cc(C(F)(F)F)cc3ncc(N4CCN(C)CC4)cc23)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient ... | <SMILES> CN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc(F)c4)c3c2)CC1 </SMILES> | {"source_smiles": "CNS(=O)(=O)c1cccc(CNc2cc(C(F)(F)F)cc3ncc(N4CCN(C)CC4)cc23)c1", "properties": {"plogp": {"source": 1.49, "target": 2.58, "change": 1.09}, "qed": {"source": 0.55, "target": 0.62, "change": 0.07}, "drd2": {"source": 0.18, "target": 0.63, "change": 0.45}, "bbbp": {"source": 0.73, "target": 0.96, "change"... | bbbp+drd2+plogp | CNS(=O)(=O)c1cccc(CNc2cc(C(F)(F)F)cc3ncc(N4CCN(C)CC4)cc23)c1 | CN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc(F)c4)c3c2)CC1 | {
"plogp": {
"source": 1.49,
"target": 2.58,
"change": 1.09
},
"qed": {
"source": 0.55,
"target": 0.62,
"change": 0.07
},
"drd2": {
"source": 0.18,
"target": 0.63,
"change": 0.45
},
"bbbp": {
"source": 0.73,
"target": 0.96,
"change": 0.23
},
"mutagenicit... | 4 | val | seen | CN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc(F)c4)c3c2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:fa400296c9315191 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1cnc(N2CCOCC2)cn1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (... | <SMILES> O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(Cl)cc1 </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1cnc(N2CCOCC2)cn1", "properties": {"plogp": {"source": 0.14, "target": 2.04, "change": 1.9}, "qed": {"source": 0.59, "target": 0.69, "change": 0.1}, "drd2": {"source": 0.3, "target": 1.0, "change": 0.7}, "bbbp": {"source": 0.68, "target": 0.93, "change": 0.25... | bbbp+drd2+plogp | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1cnc(N2CCOCC2)cn1 | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(Cl)cc1 | {
"plogp": {
"source": 0.14,
"target": 2.04,
"change": 1.9
},
"qed": {
"source": 0.59,
"target": 0.69,
"change": 0.1
},
"drd2": {
"source": 0.3,
"target": 1,
"change": 0.7
},
"bbbp": {
"source": 0.68,
"target": 0.93,
"change": 0.25
},
"mutagenicity": {
... | 2 | val | seen | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(Cl)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:cff6c1e80390dd80 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1ccc2c(c1)C(=O)OC2=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient ... | <SMILES> O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1ccc(Br)cc1 </SMILES> | {"source_smiles": "O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1ccc2c(c1)C(=O)OC2=O", "properties": {"plogp": {"source": -0.84, "target": 0.55, "change": 1.39}, "qed": {"source": 0.51, "target": 0.7, "change": 0.19}, "drd2": {"source": 0.18, "target": 0.93, "change": 0.75}, "bbbp": {"source": 0.67, "target": 0.94, "change"... | bbbp+drd2+plogp | O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1ccc2c(c1)C(=O)OC2=O | O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1ccc(Br)cc1 | {
"plogp": {
"source": -0.84,
"target": 0.55,
"change": 1.39
},
"qed": {
"source": 0.51,
"target": 0.7,
"change": 0.19
},
"drd2": {
"source": 0.18,
"target": 0.93,
"change": 0.75
},
"bbbp": {
"source": 0.67,
"target": 0.94,
"change": 0.27
},
"mutagenicit... | 5 | val | seen | O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1ccc(Br)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:a69d16a17650aa87 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N=C(N)NCCOCCOCCNC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (p... | <SMILES> Nc1ccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)cc1 </SMILES> | {"source_smiles": "N=C(N)NCCOCCOCCNC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -21.71, "target": -19.93, "change": 1.78}, "qed": {"source": 0.13, "target": 0.52, "change": 0.39}, "drd2": {"source": 0.04, "target": 0.77, "change": 0.73}, "bbbp": {"source": 0.48, "target": 0.85, "chang... | bbbp+drd2+plogp | N=C(N)NCCOCCOCCNC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | Nc1ccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)cc1 | {
"plogp": {
"source": -21.71,
"target": -19.93,
"change": 1.78
},
"qed": {
"source": 0.13,
"target": 0.52,
"change": 0.39
},
"drd2": {
"source": 0.04,
"target": 0.77,
"change": 0.73
},
"bbbp": {
"source": 0.48,
"target": 0.85,
"change": 0.37
},
"mutagen... | 4 | val | seen | Nc1ccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:f55a2233f98c03a2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=c1cc(-c2ccccc2)oc2cc(OCCCNCCO)cc(O)c12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
You... | <SMILES> CCCN(CCC)CCCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 </SMILES> | {"source_smiles": "O=c1cc(-c2ccccc2)oc2cc(OCCCNCCO)cc(O)c12", "properties": {"plogp": {"source": 1.09, "target": 2.77, "change": 1.68}, "qed": {"source": 0.54, "target": 0.49, "change": -0.05}, "drd2": {"source": 0.26, "target": 0.96, "change": 0.7}, "bbbp": {"source": 0.41, "target": 0.8, "change": 0.39}, "mutagenicit... | bbbp+drd2+plogp | O=c1cc(-c2ccccc2)oc2cc(OCCCNCCO)cc(O)c12 | CCCN(CCC)CCCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 | {
"plogp": {
"source": 1.09,
"target": 2.77,
"change": 1.68
},
"qed": {
"source": 0.54,
"target": 0.49,
"change": -0.05
},
"drd2": {
"source": 0.26,
"target": 0.96,
"change": 0.7
},
"bbbp": {
"source": 0.41,
"target": 0.8,
"change": 0.39
},
"mutagenicity... | 4 | val | seen | CCCN(CCC)CCCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 | bbbp+drd2+plogp |
mumoinstruct:train:ff02e32d44b86220 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)Cn4nnnc4S)CC3)c(F)cc2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (p... | <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(C4CC4)CC3)c(F)cc2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)Cn4nnnc4S)CC3)c(F)cc2c1=O", "properties": {"plogp": {"source": -0.81, "target": 0.9, "change": 1.71}, "qed": {"source": 0.52, "target": 0.89, "change": 0.37}, "drd2": {"source": 0.0, "target": 0.47, "change": 0.47}, "bbbp": {"source": 0.28, "target": 0.55, "change": 0... | bbbp+drd2+plogp | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)Cn4nnnc4S)CC3)c(F)cc2c1=O | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C4CC4)CC3)c(F)cc2c1=O | {
"plogp": {
"source": -0.81,
"target": 0.9,
"change": 1.71
},
"qed": {
"source": 0.52,
"target": 0.89,
"change": 0.37
},
"drd2": {
"source": 0,
"target": 0.47,
"change": 0.47
},
"bbbp": {
"source": 0.28,
"target": 0.55,
"change": 0.27
},
"mutagenicity":... | 4 | val | seen | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C4CC4)CC3)c(F)cc2c1=O | bbbp+drd2+plogp |
mumoinstruct:train:420cc871b3f0cb56 | 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> C=C1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4", "properties": {"plogp": {"source": -28.81, "target": -19.89, "change": 8.92}, "qed": {"source": 0.26, "target": 0.81, "change": 0.55}, "drd2": {"source": 0.04, "target": 0.85, "change": 0.81}, "bbbp": {"source": 0.... | bbbp+drd2+plogp | Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 | C=C1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -28.81,
"target": -19.89,
"change": 8.92
},
"qed": {
"source": 0.26,
"target": 0.81,
"change": 0.55
},
"drd2": {
"source": 0.04,
"target": 0.85,
"change": 0.81
},
"bbbp": {
"source": 0.57,
"target": 0.98,
"change": 0.41
},
"mutagen... | 1 | val | seen | C=C1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | bbbp+drd2+plogp |
mumoinstruct:train:d76d0567215aef80 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)N(CC2CC2)CCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octa... | <SMILES> CCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4ccccc4c2CC3(O)C1C5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)N(CC2CC2)CCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4", "properties": {"plogp": {"source": -27.99, "target": -25.93, "change": 2.06}, "qed": {"source": 0.29, "target": 0.61, "change": 0.32}, "drd2": {"source": 0.03, "target": 0.99, "change": 0.96}, "bbbp": {"sou... | bbbp+drd2+plogp | Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)N(CC2CC2)CCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 | CCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4ccccc4c2CC3(O)C1C5 | {
"plogp": {
"source": -27.99,
"target": -25.93,
"change": 2.06
},
"qed": {
"source": 0.29,
"target": 0.61,
"change": 0.32
},
"drd2": {
"source": 0.03,
"target": 0.99,
"change": 0.96
},
"bbbp": {
"source": 0.72,
"target": 0.96,
"change": 0.24
},
"mutagen... | 1 | val | seen | CCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4ccccc4c2CC3(O)C1C5 | bbbp+drd2+plogp |
mumoinstruct:train:0ee5b18d364e05b0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CCN1CCOCC1)c1ccc(O)c(O)c1[N+](=O)[O-] </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Yo... | <SMILES> O=C(CCN1CCC(Cc2ccccc2)CC1)c1ccc(O)c(O)c1[N+](=O)[O-] </SMILES> | {"source_smiles": "O=C(CCN1CCOCC1)c1ccc(O)c(O)c1[N+](=O)[O-]", "properties": {"plogp": {"source": -0.17, "target": 1.74, "change": 1.91}, "qed": {"source": 0.36, "target": 0.33, "change": -0.03}, "drd2": {"source": 0.0, "target": 0.37, "change": 0.37}, "bbbp": {"source": 0.61, "target": 0.84, "change": 0.23}, "mutageni... | bbbp+drd2+plogp | O=C(CCN1CCOCC1)c1ccc(O)c(O)c1[N+](=O)[O-] | O=C(CCN1CCC(Cc2ccccc2)CC1)c1ccc(O)c(O)c1[N+](=O)[O-] | {
"plogp": {
"source": -0.17,
"target": 1.74,
"change": 1.91
},
"qed": {
"source": 0.36,
"target": 0.33,
"change": -0.03
},
"drd2": {
"source": 0,
"target": 0.37,
"change": 0.37
},
"bbbp": {
"source": 0.61,
"target": 0.84,
"change": 0.23
},
"mutagenicity... | 4 | val | seen | O=C(CCN1CCC(Cc2ccccc2)CC1)c1ccc(O)c(O)c1[N+](=O)[O-] | bbbp+drd2+plogp |
mumoinstruct:train:0173e31aa25d5973 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> c1cnc2[nH]cc(CCN3CC[NH2+]CC3)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your respo... | <SMILES> COc1ccc(N2CCN(CCc3c[nH]c4ncccc34)CC2)cc1 </SMILES> | {"source_smiles": "c1cnc2[nH]cc(CCN3CC[NH2+]CC3)c2c1", "properties": {"plogp": {"source": -2.05, "target": 1.68, "change": 3.73}, "qed": {"source": 0.78, "target": 0.78, "change": 0.0}, "drd2": {"source": 0.47, "target": 0.95, "change": 0.48}, "bbbp": {"source": 0.52, "target": 0.91, "change": 0.39}, "mutagenicity": {"... | bbbp+drd2+plogp | c1cnc2[nH]cc(CCN3CC[NH2+]CC3)c2c1 | COc1ccc(N2CCN(CCc3c[nH]c4ncccc34)CC2)cc1 | {
"plogp": {
"source": -2.05,
"target": 1.68,
"change": 3.73
},
"qed": {
"source": 0.78,
"target": 0.78,
"change": 0
},
"drd2": {
"source": 0.47,
"target": 0.95,
"change": 0.48
},
"bbbp": {
"source": 0.52,
"target": 0.91,
"change": 0.39
},
"mutagenicity"... | 5 | val | seen | COc1ccc(N2CCN(CCc3c[nH]c4ncccc34)CC2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:d3b152bdbed096a9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)N1CCC(NC(=O)c2ccc(Oc3ccc(C#CC4(O)CN5CCC4CC5)cc3)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient... | <SMILES> O=C(NCc1ccc(F)cc1)c1ccc(Oc2ccc(C#CC3(O)CN4CCC3CC4)cc2)cc1 </SMILES> | {"source_smiles": "CC(=O)N1CCC(NC(=O)c2ccc(Oc3ccc(C#CC4(O)CN5CCC4CC5)cc3)cc2)CC1", "properties": {"plogp": {"source": -0.37, "target": 0.77, "change": 1.14}, "qed": {"source": 0.65, "target": 0.54, "change": -0.11}, "drd2": {"source": 0.04, "target": 0.26, "change": 0.22}, "bbbp": {"source": 0.29, "target": 0.65, "chan... | bbbp+drd2+plogp | CC(=O)N1CCC(NC(=O)c2ccc(Oc3ccc(C#CC4(O)CN5CCC4CC5)cc3)cc2)CC1 | O=C(NCc1ccc(F)cc1)c1ccc(Oc2ccc(C#CC3(O)CN4CCC3CC4)cc2)cc1 | {
"plogp": {
"source": -0.37,
"target": 0.77,
"change": 1.14
},
"qed": {
"source": 0.65,
"target": 0.54,
"change": -0.11
},
"drd2": {
"source": 0.04,
"target": 0.26,
"change": 0.22
},
"bbbp": {
"source": 0.29,
"target": 0.65,
"change": 0.36
},
"mutagenic... | 4 | val | seen | O=C(NCc1ccc(F)cc1)c1ccc(Oc2ccc(C#CC3(O)CN4CCC3CC4)cc2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:62c58a9c48c88c06 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+]1CCN(C2CCN(c3cccc(OC(F)(F)F)c3)C2=O)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized log... | <SMILES> CC1CCCN(C2CCN(c3cccc(OC(F)(F)F)c3)C2=O)C1 </SMILES> | {"source_smiles": "CC[NH+]1CCN(C2CCN(c3cccc(OC(F)(F)F)c3)C2=O)CC1", "properties": {"plogp": {"source": -2.02, "target": 0.73, "change": 2.75}, "qed": {"source": 0.87, "target": 0.84, "change": -0.03}, "drd2": {"source": 0.43, "target": 0.89, "change": 0.46}, "bbbp": {"source": 0.75, "target": 1.0, "change": 0.25}, "mut... | bbbp+drd2+plogp | CC[NH+]1CCN(C2CCN(c3cccc(OC(F)(F)F)c3)C2=O)CC1 | CC1CCCN(C2CCN(c3cccc(OC(F)(F)F)c3)C2=O)C1 | {
"plogp": {
"source": -2.02,
"target": 0.73,
"change": 2.75
},
"qed": {
"source": 0.87,
"target": 0.84,
"change": -0.03
},
"drd2": {
"source": 0.43,
"target": 0.89,
"change": 0.46
},
"bbbp": {
"source": 0.75,
"target": 1,
"change": 0.25
},
"mutagenicity... | 2 | val | seen | CC1CCCN(C2CCN(c3cccc(OC(F)(F)F)c3)C2=O)C1 | bbbp+drd2+plogp |
mumoinstruct:train:842787594b32d9da | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(=NCC(O)CO)c1c(O)nsc1Nc1ccc(Oc2cc(Cl)ccc2Cl)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized ... | <SMILES> NC(=NCCCN1CCOCC1)c1c(O)nsc1Nc1ccc(Oc2cc(Cl)ccc2Cl)cc1 </SMILES> | {"source_smiles": "NC(=NCC(O)CO)c1c(O)nsc1Nc1ccc(Oc2cc(Cl)ccc2Cl)cc1", "properties": {"plogp": {"source": 0.64, "target": 2.21, "change": 1.57}, "qed": {"source": 0.25, "target": 0.2, "change": -0.05}, "drd2": {"source": 0.01, "target": 0.26, "change": 0.25}, "bbbp": {"source": 0.42, "target": 0.7, "change": 0.28}, "mu... | bbbp+drd2+plogp | NC(=NCC(O)CO)c1c(O)nsc1Nc1ccc(Oc2cc(Cl)ccc2Cl)cc1 | NC(=NCCCN1CCOCC1)c1c(O)nsc1Nc1ccc(Oc2cc(Cl)ccc2Cl)cc1 | {
"plogp": {
"source": 0.64,
"target": 2.21,
"change": 1.57
},
"qed": {
"source": 0.25,
"target": 0.2,
"change": -0.05
},
"drd2": {
"source": 0.01,
"target": 0.26,
"change": 0.25
},
"bbbp": {
"source": 0.42,
"target": 0.7,
"change": 0.28
},
"mutagenicity... | 1 | val | seen | NC(=NCCCN1CCOCC1)c1c(O)nsc1Nc1ccc(Oc2cc(Cl)ccc2Cl)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:3d1cbf0f4dd6ec32 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(S(=O)(=O)NCCO)ccc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partiti... | <SMILES> O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2ccccc12 </SMILES> | {"source_smiles": "O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(S(=O)(=O)NCCO)ccc12", "properties": {"plogp": {"source": -0.59, "target": 1.05, "change": 1.64}, "qed": {"source": 0.22, "target": 0.47, "change": 0.25}, "drd2": {"source": 0.27, "target": 0.8, "change": 0.53}, "bbbp": {"source": 0.19, "target":... | bbbp+drd2+plogp | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(S(=O)(=O)NCCO)ccc12 | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2ccccc12 | {
"plogp": {
"source": -0.59,
"target": 1.05,
"change": 1.64
},
"qed": {
"source": 0.22,
"target": 0.47,
"change": 0.25
},
"drd2": {
"source": 0.27,
"target": 0.8,
"change": 0.53
},
"bbbp": {
"source": 0.19,
"target": 0.52,
"change": 0.33
},
"mutagenicit... | 1 | val | seen | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2ccccc12 | 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> COc1ccc(Cl)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 </SMILES> | {"source_smiles": "COc1cc2[nH]nnc2cc1C(=O)NCC1CN(Cc2ccccc2)CCO1", "properties": {"plogp": {"source": -0.35, "target": 1.34, "change": 1.69}, "qed": {"source": 0.67, "target": 0.84, "change": 0.17}, "drd2": {"source": 0.06, "target": 0.62, "change": 0.56}, "bbbp": {"source": 0.72, "target": 0.94, "change": 0.22}, "mutag... | bbbp+drd2+plogp | COc1cc2[nH]nnc2cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 | COc1ccc(Cl)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 | {
"plogp": {
"source": -0.35,
"target": 1.34,
"change": 1.69
},
"qed": {
"source": 0.67,
"target": 0.84,
"change": 0.17
},
"drd2": {
"source": 0.06,
"target": 0.62,
"change": 0.56
},
"bbbp": {
"source": 0.72,
"target": 0.94,
"change": 0.22
},
"mutagenici... | 0 | val | seen | COc1ccc(Cl)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 | bbbp+drd2+plogp |
mumoinstruct:train:6ff056207c1ed611 | 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(c5cc(Br)ccc5F)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": 1.77, "change": 1.68}, "qed": {"source": 0.47, "target": 0.35, "change": -0.12}, "drd2": {"source": 0.29, "target": 0.65, "change": 0.36}, "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(c5cc(Br)ccc5F)C4)CC3C(=O)O)c2c1 | {
"plogp": {
"source": 0.09,
"target": 1.77,
"change": 1.68
},
"qed": {
"source": 0.47,
"target": 0.35,
"change": -0.12
},
"drd2": {
"source": 0.29,
"target": 0.65,
"change": 0.36
},
"bbbp": {
"source": 0.62,
"target": 0.91,
"change": 0.29
},
"mutagenici... | 4 | val | seen | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5cc(Br)ccc5F)C4)CC3C(=O)O)c2c1 | bbbp+drd2+plogp |
mumoinstruct:train:f189d287126e7522 | 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(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccc(C(F)(F)F)cc1 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -18.97, "change": 2.63}, "qed": {"source": 0.34, "target": 0.58, "change": 0.24}, "drd2": {"source": 0.06, "target": 0.53, "change": 0.47}, "bbbp": {"source": 0.52, "target": 0.89, "cha... | bbbp+drd2+plogp | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccc(C(F)(F)F)cc1 | {
"plogp": {
"source": -21.6,
"target": -18.97,
"change": 2.63
},
"qed": {
"source": 0.34,
"target": 0.58,
"change": 0.24
},
"drd2": {
"source": 0.06,
"target": 0.53,
"change": 0.47
},
"bbbp": {
"source": 0.52,
"target": 0.89,
"change": 0.37
},
"mutageni... | 1 | val | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccc(C(F)(F)F)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:4b0bac03df0adcae | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N=C(N)N=C(N)Nc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition c... | <SMILES> CN(C)Cc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES> | {"source_smiles": "N=C(N)N=C(N)Nc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5", "properties": {"plogp": {"source": -20.49, "target": -19.11, "change": 1.38}, "qed": {"source": 0.21, "target": 0.54, "change": 0.33}, "drd2": {"source": 0.49, "target": 0.83, "change": 0.34}, "bbbp": {"source": 0.74, "target":... | bbbp+drd2+plogp | N=C(N)N=C(N)Nc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | CN(C)Cc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -20.49,
"target": -19.11,
"change": 1.38
},
"qed": {
"source": 0.21,
"target": 0.54,
"change": 0.33
},
"drd2": {
"source": 0.49,
"target": 0.83,
"change": 0.34
},
"bbbp": {
"source": 0.74,
"target": 0.95,
"change": 0.21
},
"mutagen... | 4 | val | seen | CN(C)Cc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | bbbp+drd2+plogp |
mumoinstruct:train:5f1a65256173ffe0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CCN1CCN(c2ccccc2Cl)CC1)c1cc(O)c(O)c([N+](=O)[O-])c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pena... | <SMILES> O=C(CCN1CCN(c2ccccc2Cl)CC1)c1ccccc1 </SMILES> | {"source_smiles": "O=C(CCN1CCN(c2ccccc2Cl)CC1)c1cc(O)c(O)c([N+](=O)[O-])c1", "properties": {"plogp": {"source": 1.48, "target": 2.62, "change": 1.14}, "qed": {"source": 0.33, "target": 0.78, "change": 0.45}, "drd2": {"source": 0.03, "target": 0.92, "change": 0.89}, "bbbp": {"source": 0.57, "target": 0.99, "change": 0.4... | bbbp+drd2+plogp | O=C(CCN1CCN(c2ccccc2Cl)CC1)c1cc(O)c(O)c([N+](=O)[O-])c1 | O=C(CCN1CCN(c2ccccc2Cl)CC1)c1ccccc1 | {
"plogp": {
"source": 1.48,
"target": 2.62,
"change": 1.14
},
"qed": {
"source": 0.33,
"target": 0.78,
"change": 0.45
},
"drd2": {
"source": 0.03,
"target": 0.92,
"change": 0.89
},
"bbbp": {
"source": 0.57,
"target": 0.99,
"change": 0.42
},
"mutagenicit... | 4 | val | seen | O=C(CCN1CCN(c2ccccc2Cl)CC1)c1ccccc1 | bbbp+drd2+plogp |
mumoinstruct:train:a64ac9e250dd1ce6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1Cn2cc(C(=O)O)c(=O)c3cc(F)c(N4CCNCC4)c(c32)S1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized lo... | <SMILES> CC1Cn2cc(C(=O)O)c(=O)c3cc(F)c(N4CCN(Cc5ccccc5C(F)(F)F)CC4)c(c32)S1 </SMILES> | {"source_smiles": "CC1Cn2cc(C(=O)O)c(=O)c3cc(F)c(N4CCNCC4)c(c32)S1", "properties": {"plogp": {"source": -0.87, "target": 1.27, "change": 2.14}, "qed": {"source": 0.85, "target": 0.5, "change": -0.35}, "drd2": {"source": 0.06, "target": 0.34, "change": 0.28}, "bbbp": {"source": 0.14, "target": 0.48, "change": 0.34}, "mu... | bbbp+drd2+plogp | CC1Cn2cc(C(=O)O)c(=O)c3cc(F)c(N4CCNCC4)c(c32)S1 | CC1Cn2cc(C(=O)O)c(=O)c3cc(F)c(N4CCN(Cc5ccccc5C(F)(F)F)CC4)c(c32)S1 | {
"plogp": {
"source": -0.87,
"target": 1.27,
"change": 2.14
},
"qed": {
"source": 0.85,
"target": 0.5,
"change": -0.35
},
"drd2": {
"source": 0.06,
"target": 0.34,
"change": 0.28
},
"bbbp": {
"source": 0.14,
"target": 0.48,
"change": 0.34
},
"mutagenici... | 0 | val | seen | CC1Cn2cc(C(=O)O)c(=O)c3cc(F)c(N4CCN(Cc5ccccc5C(F)(F)F)CC4)c(c32)S1 | bbbp+drd2+plogp |
mumoinstruct:train:49c642e58b4e1bb3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(N2CCS(=O)(=O)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeff... | <SMILES> O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccnc2ccccc12 </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(N2CCS(=O)(=O)CC2)cc1", "properties": {"plogp": {"source": 0.58, "target": 1.79, "change": 1.21}, "qed": {"source": 0.55, "target": 0.57, "change": 0.02}, "drd2": {"source": 0.25, "target": 0.98, "change": 0.73}, "bbbp": {"source": 0.71, "target": 0.91, "... | bbbp+drd2+plogp | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(N2CCS(=O)(=O)CC2)cc1 | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccnc2ccccc12 | {
"plogp": {
"source": 0.58,
"target": 1.79,
"change": 1.21
},
"qed": {
"source": 0.55,
"target": 0.57,
"change": 0.02
},
"drd2": {
"source": 0.25,
"target": 0.98,
"change": 0.73
},
"bbbp": {
"source": 0.71,
"target": 0.91,
"change": 0.2
},
"mutagenicity... | 2 | val | seen | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccnc2ccccc12 | bbbp+drd2+plogp |
mumoinstruct:train:31a4871b583332d3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C(=O)NCc1ccc(C(F)(F)F)nc1SCCCO)c1ccc(NS(C)(=O)=O)c(F)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (p... | <SMILES> CC1CCN(CCCSc2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)CC1 </SMILES> | {"source_smiles": "CC(C(=O)NCc1ccc(C(F)(F)F)nc1SCCCO)c1ccc(NS(C)(=O)=O)c(F)c1", "properties": {"plogp": {"source": 0.69, "target": 1.78, "change": 1.09}, "qed": {"source": 0.26, "target": 0.21, "change": -0.05}, "drd2": {"source": 0.0, "target": 0.49, "change": 0.49}, "bbbp": {"source": 0.36, "target": 0.72, "change": ... | bbbp+drd2+plogp | CC(C(=O)NCc1ccc(C(F)(F)F)nc1SCCCO)c1ccc(NS(C)(=O)=O)c(F)c1 | CC1CCN(CCCSc2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)CC1 | {
"plogp": {
"source": 0.69,
"target": 1.78,
"change": 1.09
},
"qed": {
"source": 0.26,
"target": 0.21,
"change": -0.05
},
"drd2": {
"source": 0,
"target": 0.49,
"change": 0.49
},
"bbbp": {
"source": 0.36,
"target": 0.72,
"change": 0.36
},
"mutagenicity"... | 1 | val | seen | CC1CCN(CCCSc2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:bca228da99b6cdf7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(C(N)=O)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 coefficient... | <SMILES> Cc1cc(C2CCN(C)CC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 </SMILES> | {"source_smiles": "Cc1cc(C(N)=O)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12", "properties": {"plogp": {"source": 0.43, "target": 1.44, "change": 1.01}, "qed": {"source": 0.32, "target": 0.31, "change": -0.01}, "drd2": {"source": 0.01, "target": 0.83, "change": 0.82}, "bbbp": {"source": 0.36, "target": 0.56, "chang... | bbbp+drd2+plogp | Cc1cc(C(N)=O)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 | Cc1cc(C2CCN(C)CC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 | {
"plogp": {
"source": 0.43,
"target": 1.44,
"change": 1.01
},
"qed": {
"source": 0.32,
"target": 0.31,
"change": -0.01
},
"drd2": {
"source": 0.01,
"target": 0.83,
"change": 0.82
},
"bbbp": {
"source": 0.36,
"target": 0.56,
"change": 0.2
},
"mutagenicit... | 4 | val | seen | Cc1cc(C2CCN(C)CC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 | bbbp+drd2+plogp |
mumoinstruct:train:8e81744b63088e26 | 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(c5cc(F)cc(F)c5OC)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": 1.2, "change": 1.11}, "qed": {"source": 0.47, "target": 0.38, "change": -0.09}, "drd2": {"source": 0.29, "target": 0.55, "change": 0.26}, "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(c5cc(F)cc(F)c5OC)C4)CC3C(=O)O)c2c1 | {
"plogp": {
"source": 0.09,
"target": 1.2,
"change": 1.11
},
"qed": {
"source": 0.47,
"target": 0.38,
"change": -0.09
},
"drd2": {
"source": 0.29,
"target": 0.55,
"change": 0.26
},
"bbbp": {
"source": 0.62,
"target": 0.91,
"change": 0.29
},
"mutagenicit... | 5 | val | seen | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5cc(F)cc(F)c5OC)C4)CC3C(=O)O)c2c1 | bbbp+drd2+plogp |
mumoinstruct:train:2cbddc978b793c93 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOC(=O)C=CC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffi... | <SMILES> O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccc(C(F)(F)F)cc1 </SMILES> | {"source_smiles": "CCOC(=O)C=CC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -21.4, "target": -18.97, "change": 2.43}, "qed": {"source": 0.29, "target": 0.58, "change": 0.29}, "drd2": {"source": 0.02, "target": 0.53, "change": 0.51}, "bbbp": {"source": 0.62, "target": 0.89,... | bbbp+drd2+plogp | CCOC(=O)C=CC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccc(C(F)(F)F)cc1 | {
"plogp": {
"source": -21.4,
"target": -18.97,
"change": 2.43
},
"qed": {
"source": 0.29,
"target": 0.58,
"change": 0.29
},
"drd2": {
"source": 0.02,
"target": 0.53,
"change": 0.51
},
"bbbp": {
"source": 0.62,
"target": 0.89,
"change": 0.27
},
"mutageni... | 1 | val | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccc(C(F)(F)F)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:40579cd3d96303ff | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(CCCNC(=O)CO)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penali... | <SMILES> CC(CCCN(C)C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 </SMILES> | {"source_smiles": "CC(CCCNC(=O)CO)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1", "properties": {"plogp": {"source": 0.62, "target": 1.73, "change": 1.11}, "qed": {"source": 0.46, "target": 0.62, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.25, "change": 0.25}, "bbbp": {"source": 0.39, "target": 0.81, "change": 0.42},... | bbbp+drd2+plogp | CC(CCCNC(=O)CO)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 | CC(CCCN(C)C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 | {
"plogp": {
"source": 0.62,
"target": 1.73,
"change": 1.11
},
"qed": {
"source": 0.46,
"target": 0.62,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0.25,
"change": 0.25
},
"bbbp": {
"source": 0.39,
"target": 0.81,
"change": 0.42
},
"mutagenicity":... | 4 | val | seen | CC(CCCN(C)C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:4e8c1bae3c26db09 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(O)c1ccc2c(c1)N(CCN1CCC(NCc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)CO2 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient... | <SMILES> O=C1COc2ccc(CNC3CCN(CCN4C(=O)COc5ccc(Cl)cc54)CC3)nc2N1 </SMILES> | {"source_smiles": "CC(O)c1ccc2c(c1)N(CCN1CCC(NCc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)CO2", "properties": {"plogp": {"source": -0.88, "target": 0.2, "change": 1.08}, "qed": {"source": 0.54, "target": 0.67, "change": 0.13}, "drd2": {"source": 0.17, "target": 0.59, "change": 0.42}, "bbbp": {"source": 0.67, "target": 0.94, "change... | bbbp+drd2+plogp | CC(O)c1ccc2c(c1)N(CCN1CCC(NCc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)CO2 | O=C1COc2ccc(CNC3CCN(CCN4C(=O)COc5ccc(Cl)cc54)CC3)nc2N1 | {
"plogp": {
"source": -0.88,
"target": 0.2,
"change": 1.08
},
"qed": {
"source": 0.54,
"target": 0.67,
"change": 0.13
},
"drd2": {
"source": 0.17,
"target": 0.59,
"change": 0.42
},
"bbbp": {
"source": 0.67,
"target": 0.94,
"change": 0.27
},
"mutagenicit... | 2 | val | seen | O=C1COc2ccc(CNC3CCN(CCN4C(=O)COc5ccc(Cl)cc54)CC3)nc2N1 | bbbp+drd2+plogp |
mumoinstruct:train:0fe5dc8c9a64eab5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(O)CC3)c(F)cc2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP... | <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)CN4CCN(C(c5ccccc5)c5ccccc5)CC4)CC3)c(F)cc2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cn(C2CC2)c2cc(N3CCN(O)CC3)c(F)cc2c1=O", "properties": {"plogp": {"source": 0.11, "target": 1.76, "change": 1.65}, "qed": {"source": 0.88, "target": 0.31, "change": -0.57}, "drd2": {"source": 0.01, "target": 0.23, "change": 0.22}, "bbbp": {"source": 0.33, "target": 0.65, "change": 0.32}, "muta... | bbbp+drd2+plogp | O=C(O)c1cn(C2CC2)c2cc(N3CCN(O)CC3)c(F)cc2c1=O | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)CN4CCN(C(c5ccccc5)c5ccccc5)CC4)CC3)c(F)cc2c1=O | {
"plogp": {
"source": 0.11,
"target": 1.76,
"change": 1.65
},
"qed": {
"source": 0.88,
"target": 0.31,
"change": -0.57
},
"drd2": {
"source": 0.01,
"target": 0.23,
"change": 0.22
},
"bbbp": {
"source": 0.33,
"target": 0.65,
"change": 0.32
},
"mutagenici... | 2 | val | seen | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)CN4CCN(C(c5ccccc5)c5ccccc5)CC4)CC3)c(F)cc2c1=O | bbbp+drd2+plogp |
mumoinstruct:train:9f25d22660493fde | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cn(C2CC2)c2c(F)c(N3CCC4(CCCN4)C3)c(F)cc2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penaliz... | <SMILES> CN(C)CC1(c2ccccc2)CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 </SMILES> | {"source_smiles": "O=C(O)c1cn(C2CC2)c2c(F)c(N3CCC4(CCCN4)C3)c(F)cc2c1=O", "properties": {"plogp": {"source": -0.64, "target": 0.9, "change": 1.54}, "qed": {"source": 0.84, "target": 0.59, "change": -0.25}, "drd2": {"source": 0.07, "target": 0.5, "change": 0.43}, "bbbp": {"source": 0.48, "target": 0.73, "change": 0.25},... | bbbp+drd2+plogp | O=C(O)c1cn(C2CC2)c2c(F)c(N3CCC4(CCCN4)C3)c(F)cc2c1=O | CN(C)CC1(c2ccccc2)CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 | {
"plogp": {
"source": -0.64,
"target": 0.9,
"change": 1.54
},
"qed": {
"source": 0.84,
"target": 0.59,
"change": -0.25
},
"drd2": {
"source": 0.07,
"target": 0.5,
"change": 0.43
},
"bbbp": {
"source": 0.48,
"target": 0.73,
"change": 0.25
},
"mutagenicit... | 4 | val | seen | CN(C)CC1(c2ccccc2)CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 | bbbp+drd2+plogp |
mumoinstruct:train:3d7bde85f04459f0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CC4(CNC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (p... | <SMILES> CCc1ncnc(-c2ccc(C(=O)NC3CCN(C)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CC4(CNC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.55, "target": 0.85, "change": 1.4}, "qed": {"source": 0.6, "target": 0.58, "change": -0.02}, "drd2": {"source": 0.06, "target": 0.42, "change": 0.36}, "bbbp": {"source": 0.43, "target": 0.63, "change": ... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC4(CNC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)NC3CCN(C)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.55,
"target": 0.85,
"change": 1.4
},
"qed": {
"source": 0.6,
"target": 0.58,
"change": -0.02
},
"drd2": {
"source": 0.06,
"target": 0.42,
"change": 0.36
},
"bbbp": {
"source": 0.43,
"target": 0.63,
"change": 0.2
},
"mutagenicity... | 0 | val | seen | CCc1ncnc(-c2ccc(C(=O)NC3CCN(C)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:4ca729f35f90115d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(N2CCN(S(C)(=O)=O)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 partiti... | <SMILES> Cc1cc(C2CCN(C)CC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 </SMILES> | {"source_smiles": "Cc1cc(N2CCN(S(C)(=O)=O)CC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12", "properties": {"plogp": {"source": 0.2, "target": 1.44, "change": 1.24}, "qed": {"source": 0.27, "target": 0.31, "change": 0.04}, "drd2": {"source": 0.03, "target": 0.83, "change": 0.8}, "bbbp": {"source": 0.18, "target": 0... | bbbp+drd2+plogp | Cc1cc(N2CCN(S(C)(=O)=O)CC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 | Cc1cc(C2CCN(C)CC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 | {
"plogp": {
"source": 0.2,
"target": 1.44,
"change": 1.24
},
"qed": {
"source": 0.27,
"target": 0.31,
"change": 0.04
},
"drd2": {
"source": 0.03,
"target": 0.83,
"change": 0.8
},
"bbbp": {
"source": 0.18,
"target": 0.56,
"change": 0.38
},
"mutagenicity"... | 1 | val | seen | Cc1cc(C2CCN(C)CC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 | bbbp+drd2+plogp |
mumoinstruct:train:896bb395383007c4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficie... | <SMILES> O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccccn1 </SMILES> | {"source_smiles": "CC(=O)NCC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -21.95, "target": -20.11, "change": 1.84}, "qed": {"source": 0.35, "target": 0.66, "change": 0.31}, "drd2": {"source": 0.02, "target": 0.88, "change": 0.86}, "bbbp": {"source": 0.56, "target": 0.84, "... | bbbp+drd2+plogp | CC(=O)NCC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccccn1 | {
"plogp": {
"source": -21.95,
"target": -20.11,
"change": 1.84
},
"qed": {
"source": 0.35,
"target": 0.66,
"change": 0.31
},
"drd2": {
"source": 0.02,
"target": 0.88,
"change": 0.86
},
"bbbp": {
"source": 0.56,
"target": 0.84,
"change": 0.28
},
"mutagen... | 4 | val | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccccn1 | bbbp+drd2+plogp |
mumoinstruct:train:6fbf3be6628010b2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(Cl)cc1-c1c(SCC(O)CN2CCN(C(C)=O)CC2)c(O)nc2ccc(C(F)(F)F)cc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeff... | <SMILES> COc1ccc(Cl)cc1-c1c(SCC(O)CN2CCC(C)CC2)c(O)nc2ccc(C(F)(F)F)cc12 </SMILES> | {"source_smiles": "COc1ccc(Cl)cc1-c1c(SCC(O)CN2CCN(C(C)=O)CC2)c(O)nc2ccc(C(F)(F)F)cc12", "properties": {"plogp": {"source": 1.53, "target": 2.65, "change": 1.12}, "qed": {"source": 0.39, "target": 0.33, "change": -0.06}, "drd2": {"source": 0.21, "target": 0.45, "change": 0.24}, "bbbp": {"source": 0.56, "target": 0.81, ... | bbbp+drd2+plogp | COc1ccc(Cl)cc1-c1c(SCC(O)CN2CCN(C(C)=O)CC2)c(O)nc2ccc(C(F)(F)F)cc12 | COc1ccc(Cl)cc1-c1c(SCC(O)CN2CCC(C)CC2)c(O)nc2ccc(C(F)(F)F)cc12 | {
"plogp": {
"source": 1.53,
"target": 2.65,
"change": 1.12
},
"qed": {
"source": 0.39,
"target": 0.33,
"change": -0.06
},
"drd2": {
"source": 0.21,
"target": 0.45,
"change": 0.24
},
"bbbp": {
"source": 0.56,
"target": 0.81,
"change": 0.25
},
"mutagenici... | 2 | val | seen | COc1ccc(Cl)cc1-c1c(SCC(O)CN2CCC(C)CC2)c(O)nc2ccc(C(F)(F)F)cc12 | bbbp+drd2+plogp |
mumoinstruct:train:b1ff212ada15a873 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(=O)c1ccc2[nH]c(-c3ccc(OCCO)cc3)nc2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your... | <SMILES> NC(=O)c1ccc2[nH]c(-c3ccc(OCCC4CCN(Cc5ccccc5)CC4)cc3)nc2c1 </SMILES> | {"source_smiles": "NC(=O)c1ccc2[nH]c(-c3ccc(OCCO)cc3)nc2c1", "properties": {"plogp": {"source": 0.86, "target": 2.91, "change": 2.05}, "qed": {"source": 0.67, "target": 0.39, "change": -0.28}, "drd2": {"source": 0.0, "target": 0.58, "change": 0.58}, "bbbp": {"source": 0.36, "target": 0.73, "change": 0.37}, "mutagenicit... | bbbp+drd2+plogp | NC(=O)c1ccc2[nH]c(-c3ccc(OCCO)cc3)nc2c1 | NC(=O)c1ccc2[nH]c(-c3ccc(OCCC4CCN(Cc5ccccc5)CC4)cc3)nc2c1 | {
"plogp": {
"source": 0.86,
"target": 2.91,
"change": 2.05
},
"qed": {
"source": 0.67,
"target": 0.39,
"change": -0.28
},
"drd2": {
"source": 0,
"target": 0.58,
"change": 0.58
},
"bbbp": {
"source": 0.36,
"target": 0.73,
"change": 0.37
},
"mutagenicity"... | 5 | val | seen | NC(=O)c1ccc2[nH]c(-c3ccc(OCCC4CCN(Cc5ccccc5)CC4)cc3)nc2c1 | bbbp+drd2+plogp |
mumoinstruct:train:a8bf8f4d465c3ae1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cccc(OC)c1OCC(O)CN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pe... | <SMILES> Fc1ccc(Cn2c(NC3CCN(Cc4ccccc4)CC3)nc3ccccc32)cc1 </SMILES> | {"source_smiles": "COc1cccc(OC)c1OCC(O)CN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1", "properties": {"plogp": {"source": 1.8, "target": 3.34, "change": 1.54}, "qed": {"source": 0.29, "target": 0.46, "change": 0.17}, "drd2": {"source": 0.16, "target": 0.73, "change": 0.57}, "bbbp": {"source": 0.61, "target": 0.97, "change": 0.... | bbbp+drd2+plogp | COc1cccc(OC)c1OCC(O)CN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 | Fc1ccc(Cn2c(NC3CCN(Cc4ccccc4)CC3)nc3ccccc32)cc1 | {
"plogp": {
"source": 1.8,
"target": 3.34,
"change": 1.54
},
"qed": {
"source": 0.29,
"target": 0.46,
"change": 0.17
},
"drd2": {
"source": 0.16,
"target": 0.73,
"change": 0.57
},
"bbbp": {
"source": 0.61,
"target": 0.97,
"change": 0.36
},
"mutagenicity... | 4 | val | seen | Fc1ccc(Cn2c(NC3CCN(Cc4ccccc4)CC3)nc3ccccc32)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:02c6ec4f91c2a7a0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNC(=O)C1CCC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CN1Cc1c(F)cccc1OC </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeff... | <SMILES> COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C </SMILES> | {"source_smiles": "CNC(=O)C1CCC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CN1Cc1c(F)cccc1OC", "properties": {"plogp": {"source": 0.4, "target": 1.44, "change": 1.04}, "qed": {"source": 0.34, "target": 0.41, "change": 0.07}, "drd2": {"source": 0.12, "target": 0.34, "change": 0.22}, "bbbp": {"source": 0.46, "target": 0.78, "c... | bbbp+drd2+plogp | CNC(=O)C1CCC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CN1Cc1c(F)cccc1OC | COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C | {
"plogp": {
"source": 0.4,
"target": 1.44,
"change": 1.04
},
"qed": {
"source": 0.34,
"target": 0.41,
"change": 0.07
},
"drd2": {
"source": 0.12,
"target": 0.34,
"change": 0.22
},
"bbbp": {
"source": 0.46,
"target": 0.78,
"change": 0.32
},
"mutagenicity... | 5 | val | seen | COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C | bbbp+drd2+plogp |
mumoinstruct:train:4190f9c82f8fe159 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-w... | <SMILES> Oc1ccc2c3c1OC1c4c(c5c(Br)ccc6c5n4CCC6)CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -29.03, "target": -25.64, "change": 3.39}, "qed": {"source": 0.25, "target": 0.5, "change": 0.25}, "drd2": {"source": 0.03, "target": 0.77, "change": 0.74}, "bbbp": {"source": ... | bbbp+drd2+plogp | NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1c4c(c5c(Br)ccc6c5n4CCC6)CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -29.03,
"target": -25.64,
"change": 3.39
},
"qed": {
"source": 0.25,
"target": 0.5,
"change": 0.25
},
"drd2": {
"source": 0.03,
"target": 0.77,
"change": 0.74
},
"bbbp": {
"source": 0.62,
"target": 0.95,
"change": 0.33
},
"mutageni... | 1 | val | seen | Oc1ccc2c3c1OC1c4c(c5c(Br)ccc6c5n4CCC6)CC4(O)C(C2)N(CC2CC2)CCC314 | bbbp+drd2+plogp |
mumoinstruct:train:30a9ab559ea0e7db | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC1C(O)CN1c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP... | <SMILES> CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 </SMILES> | {"source_smiles": "CCC1C(O)CN1c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1", "properties": {"plogp": {"source": -0.61, "target": 0.9, "change": 1.51}, "qed": {"source": 0.89, "target": 0.91, "change": 0.02}, "drd2": {"source": 0.01, "target": 0.24, "change": 0.23}, "bbbp": {"source": 0.29, "target": 0.55, "change": 0.26}, "mutag... | bbbp+drd2+plogp | CCC1C(O)CN1c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1 | CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | {
"plogp": {
"source": -0.61,
"target": 0.9,
"change": 1.51
},
"qed": {
"source": 0.89,
"target": 0.91,
"change": 0.02
},
"drd2": {
"source": 0.01,
"target": 0.24,
"change": 0.23
},
"bbbp": {
"source": 0.29,
"target": 0.55,
"change": 0.26
},
"mutagenicit... | 0 | val | seen | CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:50502542edd76c9c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=N)NC(=O)N1CCN(c2ccc(N3CC(CNC(C)=O)OC3=O)cc2F)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penaliz... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=N)NC(=O)N1CCN(c2ccc(N3CC(CNC(C)=O)OC3=O)cc2F)CC1", "properties": {"plogp": {"source": -0.93, "target": 0.58, "change": 1.51}, "qed": {"source": 0.5, "target": 0.66, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.51, "change": 0.51}, "bbbp": {"source": 0.45, "target": 0.71, "change": 0.26}, ... | bbbp+drd2+plogp | CC(=N)NC(=O)N1CCN(c2ccc(N3CC(CNC(C)=O)OC3=O)cc2F)CC1 | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -0.93,
"target": 0.58,
"change": 1.51
},
"qed": {
"source": 0.5,
"target": 0.66,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0.51,
"change": 0.51
},
"bbbp": {
"source": 0.45,
"target": 0.71,
"change": 0.26
},
"mutagenicity":... | 2 | val | seen | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 | bbbp+drd2+plogp |
mumoinstruct:train:4e0e6bcf7b147169 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(N2CCC(N3CCN(C(=O)N4CCN(C)CC4)CC3)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 octan... | <SMILES> Cc1cc(C2CCN(C)CC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 </SMILES> | {"source_smiles": "Cc1cc(N2CCC(N3CCN(C(=O)N4CCN(C)CC4)CC3)CC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12", "properties": {"plogp": {"source": 0.43, "target": 1.44, "change": 1.01}, "qed": {"source": 0.23, "target": 0.31, "change": 0.08}, "drd2": {"source": 0.06, "target": 0.83, "change": 0.77}, "bbbp": {"source":... | bbbp+drd2+plogp | Cc1cc(N2CCC(N3CCN(C(=O)N4CCN(C)CC4)CC3)CC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 | Cc1cc(C2CCN(C)CC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 | {
"plogp": {
"source": 0.43,
"target": 1.44,
"change": 1.01
},
"qed": {
"source": 0.23,
"target": 0.31,
"change": 0.08
},
"drd2": {
"source": 0.06,
"target": 0.83,
"change": 0.77
},
"bbbp": {
"source": 0.28,
"target": 0.56,
"change": 0.28
},
"mutagenicit... | 1 | val | seen | Cc1cc(C2CCN(C)CC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 | bbbp+drd2+plogp |
mumoinstruct:train:117fd70d80833690 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#Cc1cccnc1N1CCN(C2CNC(C(=O)N3CCSC3)C2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Y... | <SMILES> O=C(C1CC(N2CCN(c3ccnc4ccccc34)CC2)CN1)N1CCSC1 </SMILES> | {"source_smiles": "N#Cc1cccnc1N1CCN(C2CNC(C(=O)N3CCSC3)C2)CC1", "properties": {"plogp": {"source": -1.94, "target": -0.84, "change": 1.1}, "qed": {"source": 0.82, "target": 0.85, "change": 0.03}, "drd2": {"source": 0.08, "target": 0.32, "change": 0.24}, "bbbp": {"source": 0.63, "target": 0.92, "change": 0.29}, "mutagen... | bbbp+drd2+plogp | N#Cc1cccnc1N1CCN(C2CNC(C(=O)N3CCSC3)C2)CC1 | O=C(C1CC(N2CCN(c3ccnc4ccccc34)CC2)CN1)N1CCSC1 | {
"plogp": {
"source": -1.94,
"target": -0.84,
"change": 1.1
},
"qed": {
"source": 0.82,
"target": 0.85,
"change": 0.03
},
"drd2": {
"source": 0.08,
"target": 0.32,
"change": 0.24
},
"bbbp": {
"source": 0.63,
"target": 0.92,
"change": 0.29
},
"mutagenici... | 0 | val | seen | O=C(C1CC(N2CCN(c3ccnc4ccccc34)CC2)CN1)N1CCSC1 | bbbp+drd2+plogp |
mumoinstruct:train:3df03899d34414d7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1c(C(=O)N2CCc3cc4ccnc(N5CC(C)NC(C)C5)c4cc32)cnn1-c1ccc(C#N)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffic... | <SMILES> CCc1c(C(=O)N2CCc3cc4ccnc(N5CCN(CC)CC5)c4cc32)cnn1-c1ccc(C#N)cc1 </SMILES> | {"source_smiles": "CCc1c(C(=O)N2CCc3cc4ccnc(N5CC(C)NC(C)C5)c4cc32)cnn1-c1ccc(C#N)cc1", "properties": {"plogp": {"source": 0.61, "target": 1.65, "change": 1.04}, "qed": {"source": 0.45, "target": 0.4, "change": -0.05}, "drd2": {"source": 0.04, "target": 0.4, "change": 0.36}, "bbbp": {"source": 0.4, "target": 0.67, "chan... | bbbp+drd2+plogp | CCc1c(C(=O)N2CCc3cc4ccnc(N5CC(C)NC(C)C5)c4cc32)cnn1-c1ccc(C#N)cc1 | CCc1c(C(=O)N2CCc3cc4ccnc(N5CCN(CC)CC5)c4cc32)cnn1-c1ccc(C#N)cc1 | {
"plogp": {
"source": 0.61,
"target": 1.65,
"change": 1.04
},
"qed": {
"source": 0.45,
"target": 0.4,
"change": -0.05
},
"drd2": {
"source": 0.04,
"target": 0.4,
"change": 0.36
},
"bbbp": {
"source": 0.4,
"target": 0.67,
"change": 0.27
},
"mutagenicity"... | 5 | val | seen | CCc1c(C(=O)N2CCc3cc4ccnc(N5CCN(CC)CC5)c4cc32)cnn1-c1ccc(C#N)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(c5cc(F)ccc5C)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": 1.5, "change": 1.41}, "qed": {"source": 0.47, "target": 0.42, "change": -0.05}, "drd2": {"source": 0.29, "target": 0.59, "change": 0.3}, "bbbp": {"source": 0.62, "target": 0.88, "change": 0... | bbbp+drd2+plogp | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccn[nH]5)C4)CC3C(=O)O)c2c1 | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5cc(F)ccc5C)C4)CC3C(=O)O)c2c1 | {
"plogp": {
"source": 0.09,
"target": 1.5,
"change": 1.41
},
"qed": {
"source": 0.47,
"target": 0.42,
"change": -0.05
},
"drd2": {
"source": 0.29,
"target": 0.59,
"change": 0.3
},
"bbbp": {
"source": 0.62,
"target": 0.88,
"change": 0.26
},
"mutagenicity... | 0 | val | seen | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5cc(F)ccc5C)C4)CC3C(=O)O)c2c1 | bbbp+drd2+plogp |
mumoinstruct:train:aaef52e8c7fb337d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2c(cc1OCC(O)CO)Cc1c-2n[nH]c1-c1ccc(C#N)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized l... | <SMILES> COc1cc2c(cc1OCCCN(C)C)Cc1c-2n[nH]c1-c1ccc(C#N)cc1 </SMILES> | {"source_smiles": "COc1cc2c(cc1OCC(O)CO)Cc1c-2n[nH]c1-c1ccc(C#N)cc1", "properties": {"plogp": {"source": -0.01, "target": 1.69, "change": 1.7}, "qed": {"source": 0.48, "target": 0.49, "change": 0.01}, "drd2": {"source": 0.0, "target": 0.23, "change": 0.23}, "bbbp": {"source": 0.32, "target": 0.84, "change": 0.52}, "mut... | bbbp+drd2+plogp | COc1cc2c(cc1OCC(O)CO)Cc1c-2n[nH]c1-c1ccc(C#N)cc1 | COc1cc2c(cc1OCCCN(C)C)Cc1c-2n[nH]c1-c1ccc(C#N)cc1 | {
"plogp": {
"source": -0.01,
"target": 1.69,
"change": 1.7
},
"qed": {
"source": 0.48,
"target": 0.49,
"change": 0.01
},
"drd2": {
"source": 0,
"target": 0.23,
"change": 0.23
},
"bbbp": {
"source": 0.32,
"target": 0.84,
"change": 0.52
},
"mutagenicity":... | 4 | val | seen | COc1cc2c(cc1OCCCN(C)C)Cc1c-2n[nH]c1-c1ccc(C#N)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:59d5b66bd8d2dff9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(N3CCC(CO)C3)c2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalize... | <SMILES> CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)cc2C)CC1 </SMILES> | {"source_smiles": "Cn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(N3CCC(CO)C3)c2c1=O", "properties": {"plogp": {"source": -0.83, "target": 0.56, "change": 1.39}, "qed": {"source": 0.69, "target": 0.63, "change": -0.06}, "drd2": {"source": 0.0, "target": 0.46, "change": 0.46}, "bbbp": {"source": 0.6, "target": 0.86, "change": 0.26}, ... | bbbp+drd2+plogp | Cn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(N3CCC(CO)C3)c2c1=O | CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)cc2C)CC1 | {
"plogp": {
"source": -0.83,
"target": 0.56,
"change": 1.39
},
"qed": {
"source": 0.69,
"target": 0.63,
"change": -0.06
},
"drd2": {
"source": 0,
"target": 0.46,
"change": 0.46
},
"bbbp": {
"source": 0.6,
"target": 0.86,
"change": 0.26
},
"mutagenicity"... | 1 | val | seen | CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)cc2C)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:b3bb5aeb5892b4ed | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2nccc(C(O)CN3CCC(NC(=O)C(=O)c4c[nH]c5c(C)cccc45)CC3)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficie... | <SMILES> COc1ccc2nccc(C(O)CN3CCC(NC(=O)Cc4cccc5c(Br)cccc45)CC3)c2c1 </SMILES> | {"source_smiles": "COc1ccc2nccc(C(O)CN3CCC(NC(=O)C(=O)c4c[nH]c5c(C)cccc45)CC3)c2c1", "properties": {"plogp": {"source": 0.84, "target": 2.09, "change": 1.25}, "qed": {"source": 0.27, "target": 0.34, "change": 0.07}, "drd2": {"source": 0.27, "target": 0.73, "change": 0.46}, "bbbp": {"source": 0.23, "target": 0.49, "chan... | bbbp+drd2+plogp | COc1ccc2nccc(C(O)CN3CCC(NC(=O)C(=O)c4c[nH]c5c(C)cccc45)CC3)c2c1 | COc1ccc2nccc(C(O)CN3CCC(NC(=O)Cc4cccc5c(Br)cccc45)CC3)c2c1 | {
"plogp": {
"source": 0.84,
"target": 2.09,
"change": 1.25
},
"qed": {
"source": 0.27,
"target": 0.34,
"change": 0.07
},
"drd2": {
"source": 0.27,
"target": 0.73,
"change": 0.46
},
"bbbp": {
"source": 0.23,
"target": 0.49,
"change": 0.26
},
"mutagenicit... | 4 | val | seen | COc1ccc2nccc(C(O)CN3CCC(NC(=O)Cc4cccc5c(Br)cccc45)CC3)c2c1 | bbbp+drd2+plogp |
mumoinstruct:train:b9b2e678a5501daf | 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> NC(N)=Nc1ccc2[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": -20.1, "change": 8.71}, "qed": {"source": 0.26, "target": 0.29, "change": 0.03}, "drd2": {"source": 0.04, "target": 0.79, "change": 0.75}, "bbbp": {"source": 0.5... | bbbp+drd2+plogp | Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 | NC(N)=Nc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -28.81,
"target": -20.1,
"change": 8.71
},
"qed": {
"source": 0.26,
"target": 0.29,
"change": 0.03
},
"drd2": {
"source": 0.04,
"target": 0.79,
"change": 0.75
},
"bbbp": {
"source": 0.57,
"target": 0.78,
"change": 0.21
},
"mutageni... | 2 | val | seen | NC(N)=Nc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | bbbp+drd2+plogp |
mumoinstruct:train:8d27111e3ee6b51e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCC4(CCN(C)C4)C3)c(OC)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffici... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)F)CC3)c(OC)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCC4(CCN(C)C4)C3)c(OC)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.32, "target": 0.76, "change": 1.08}, "qed": {"source": 0.55, "target": 0.51, "change": -0.04}, "drd2": {"source": 0.23, "target": 0.5, "change": 0.27}, "bbbp": {"source": 0.44, "target": 0.67, "ch... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CCC4(CCN(C)C4)C3)c(OC)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)F)CC3)c(OC)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.32,
"target": 0.76,
"change": 1.08
},
"qed": {
"source": 0.55,
"target": 0.51,
"change": -0.04
},
"drd2": {
"source": 0.23,
"target": 0.5,
"change": 0.27
},
"bbbp": {
"source": 0.44,
"target": 0.67,
"change": 0.23
},
"mutagenici... | 1 | val | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)F)CC3)c(OC)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:fea0e55186aae05c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2nccc(C(O)CN3CCC(NCc4ccc5nc[nH]c(=O)c5c4)CC3)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pen... | <SMILES> COc1ccc2nccc(C(O)CN3CCC(NCc4cc5ccc(Cl)cc5[nH]4)CC3)c2c1 </SMILES> | {"source_smiles": "COc1ccc2nccc(C(O)CN3CCC(NCc4ccc5nc[nH]c(=O)c5c4)CC3)c2c1", "properties": {"plogp": {"source": 0.36, "target": 1.75, "change": 1.39}, "qed": {"source": 0.39, "target": 0.37, "change": -0.02}, "drd2": {"source": 0.24, "target": 0.93, "change": 0.69}, "bbbp": {"source": 0.32, "target": 0.63, "change": 0... | bbbp+drd2+plogp | COc1ccc2nccc(C(O)CN3CCC(NCc4ccc5nc[nH]c(=O)c5c4)CC3)c2c1 | COc1ccc2nccc(C(O)CN3CCC(NCc4cc5ccc(Cl)cc5[nH]4)CC3)c2c1 | {
"plogp": {
"source": 0.36,
"target": 1.75,
"change": 1.39
},
"qed": {
"source": 0.39,
"target": 0.37,
"change": -0.02
},
"drd2": {
"source": 0.24,
"target": 0.93,
"change": 0.69
},
"bbbp": {
"source": 0.32,
"target": 0.63,
"change": 0.31
},
"mutagenici... | 2 | val | seen | COc1ccc2nccc(C(O)CN3CCC(NCc4cc5ccc(Cl)cc5[nH]4)CC3)c2c1 | bbbp+drd2+plogp |
mumoinstruct:train:716c21203ddccf65 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC(=O)N1CCN(c2ccc(N3CC(Cn4ccnn4)OC3=O)cc2F)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penali... | <SMILES> O=C1OC(Cn2ccnn2)CN1c1ccc(N2CCN(Cc3ccccn3)CC2)c(F)c1 </SMILES> | {"source_smiles": "CC(=O)NCC(=O)N1CCN(c2ccc(N3CC(Cn4ccnn4)OC3=O)cc2F)CC1", "properties": {"plogp": {"source": -1.52, "target": -0.08, "change": 1.44}, "qed": {"source": 0.68, "target": 0.58, "change": -0.1}, "drd2": {"source": 0.0, "target": 0.21, "change": 0.21}, "bbbp": {"source": 0.37, "target": 0.65, "change": 0.28... | bbbp+drd2+plogp | CC(=O)NCC(=O)N1CCN(c2ccc(N3CC(Cn4ccnn4)OC3=O)cc2F)CC1 | O=C1OC(Cn2ccnn2)CN1c1ccc(N2CCN(Cc3ccccn3)CC2)c(F)c1 | {
"plogp": {
"source": -1.52,
"target": -0.08,
"change": 1.44
},
"qed": {
"source": 0.68,
"target": 0.58,
"change": -0.1
},
"drd2": {
"source": 0,
"target": 0.21,
"change": 0.21
},
"bbbp": {
"source": 0.37,
"target": 0.65,
"change": 0.28
},
"mutagenicity... | 0 | val | seen | O=C1OC(Cn2ccnn2)CN1c1ccc(N2CCN(Cc3ccccn3)CC2)c(F)c1 | 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(C)C)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": 1.08, "change": 1.9}, "qed": {"source": 0.61, "target": 0.59, "change": -0.02}, "drd2": {"source": 0.01, "target": 0.22, "change": 0.21}, "bbbp": {"source": 0.44, "target": 0.67, "change": 0.... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(C(C)C)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.82,
"target": 1.08,
"change": 1.9
},
"qed": {
"source": 0.61,
"target": 0.59,
"change": -0.02
},
"drd2": {
"source": 0.01,
"target": 0.22,
"change": 0.21
},
"bbbp": {
"source": 0.44,
"target": 0.67,
"change": 0.23
},
"mutagenici... | 2 | val | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C(C)C)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:4190f9c82f8fe159 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-w... | <SMILES> Cc1[nH]c2c(c1-c1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 </SMILES> | {"source_smiles": "NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -29.03, "target": -18.58, "change": 10.45}, "qed": {"source": 0.25, "target": 0.55, "change": 0.3}, "drd2": {"source": 0.03, "target": 0.93, "change": 0.9}, "bbbp": {"source": ... | bbbp+drd2+plogp | NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Cc1[nH]c2c(c1-c1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | {
"plogp": {
"source": -29.03,
"target": -18.58,
"change": 10.45
},
"qed": {
"source": 0.25,
"target": 0.55,
"change": 0.3
},
"drd2": {
"source": 0.03,
"target": 0.93,
"change": 0.9
},
"bbbp": {
"source": 0.62,
"target": 0.94,
"change": 0.32
},
"mutageni... | 1 | val | seen | Cc1[nH]c2c(c1-c1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | bbbp+drd2+plogp |
mumoinstruct:train:19139c50dbc664b2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OCCN1CCN(CC(O)COCCOc2ccc(Br)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your res... | <SMILES> CC(C)c1ccccc1N1CCN(CC(O)COCCOc2ccc(Br)cc2)CC1 </SMILES> | {"source_smiles": "OCCN1CCN(CC(O)COCCOc2ccc(Br)cc2)CC1", "properties": {"plogp": {"source": -0.39, "target": 1.84, "change": 2.23}, "qed": {"source": 0.56, "target": 0.52, "change": -0.04}, "drd2": {"source": 0.01, "target": 0.72, "change": 0.71}, "bbbp": {"source": 0.53, "target": 0.81, "change": 0.28}, "mutagenicity"... | bbbp+drd2+plogp | OCCN1CCN(CC(O)COCCOc2ccc(Br)cc2)CC1 | CC(C)c1ccccc1N1CCN(CC(O)COCCOc2ccc(Br)cc2)CC1 | {
"plogp": {
"source": -0.39,
"target": 1.84,
"change": 2.23
},
"qed": {
"source": 0.56,
"target": 0.52,
"change": -0.04
},
"drd2": {
"source": 0.01,
"target": 0.72,
"change": 0.71
},
"bbbp": {
"source": 0.53,
"target": 0.81,
"change": 0.28
},
"mutagenic... | 5 | val | seen | CC(C)c1ccccc1N1CCN(CC(O)COCCOc2ccc(Br)cc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:22ebfe5d7246a2c4 | 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(Cc5ccco5)CC4)cccc3[nH]2)cc1 </SMILES> | {"source_smiles": "CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccc6[nH]c(=O)c(=O)[nH]c56)CC4)cccc3[nH]2)cc1", "properties": {"plogp": {"source": 1.92, "target": 3.09, "change": 1.17}, "qed": {"source": 0.31, "target": 0.48, "change": 0.17}, "drd2": {"source": 0.26, "target": 0.78, "change": 0.52}, "bbbp": {"source": 0.55, "target"... | bbbp+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(Cc5ccco5)CC4)cccc3[nH]2)cc1 | {
"plogp": {
"source": 1.92,
"target": 3.09,
"change": 1.17
},
"qed": {
"source": 0.31,
"target": 0.48,
"change": 0.17
},
"drd2": {
"source": 0.26,
"target": 0.78,
"change": 0.52
},
"bbbp": {
"source": 0.55,
"target": 0.84,
"change": 0.29
},
"mutagenicit... | 2 | val | seen | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccco5)CC4)cccc3[nH]2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:6726bf2ad7939afe | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1cnc2cc(-c3ccc(N4CCC(O)C4)cc3)nc(NC3CCOC3)c2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized... | <SMILES> Cn1cnc2cc(-c3ccc(C4CCC(N5CCOCC5)CC4)cc3)nc(NC3CCOC3)c2c1=O </SMILES> | {"source_smiles": "Cn1cnc2cc(-c3ccc(N4CCC(O)C4)cc3)nc(NC3CCOC3)c2c1=O", "properties": {"plogp": {"source": -0.74, "target": 0.65, "change": 1.39}, "qed": {"source": 0.68, "target": 0.59, "change": -0.09}, "drd2": {"source": 0.01, "target": 0.27, "change": 0.26}, "bbbp": {"source": 0.29, "target": 0.8, "change": 0.51}, ... | bbbp+drd2+plogp | Cn1cnc2cc(-c3ccc(N4CCC(O)C4)cc3)nc(NC3CCOC3)c2c1=O | Cn1cnc2cc(-c3ccc(C4CCC(N5CCOCC5)CC4)cc3)nc(NC3CCOC3)c2c1=O | {
"plogp": {
"source": -0.74,
"target": 0.65,
"change": 1.39
},
"qed": {
"source": 0.68,
"target": 0.59,
"change": -0.09
},
"drd2": {
"source": 0.01,
"target": 0.27,
"change": 0.26
},
"bbbp": {
"source": 0.29,
"target": 0.8,
"change": 0.51
},
"mutagenici... | 4 | val | seen | Cn1cnc2cc(-c3ccc(C4CCC(N5CCOCC5)CC4)cc3)nc(NC3CCOC3)c2c1=O | bbbp+drd2+plogp |
mumoinstruct:train:204980813fec14e8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNC1(C#N)CCCC(N2CC[NH+]3CCCCC3C2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your res... | <SMILES> N#CC1(Nc2cccc(Cl)c2)CCCC(N2CC[NH+]3CCCCC3C2)C1 </SMILES> | {"source_smiles": "CNC1(C#N)CCCC(N2CC[NH+]3CCCCC3C2)C1", "properties": {"plogp": {"source": -4.17, "target": -1.77, "change": 2.4}, "qed": {"source": 0.76, "target": 0.86, "change": 0.1}, "drd2": {"source": 0.01, "target": 0.25, "change": 0.24}, "bbbp": {"source": 0.68, "target": 0.93, "change": 0.25}, "mutagenicity": ... | bbbp+drd2+plogp | CNC1(C#N)CCCC(N2CC[NH+]3CCCCC3C2)C1 | N#CC1(Nc2cccc(Cl)c2)CCCC(N2CC[NH+]3CCCCC3C2)C1 | {
"plogp": {
"source": -4.17,
"target": -1.77,
"change": 2.4
},
"qed": {
"source": 0.76,
"target": 0.86,
"change": 0.1
},
"drd2": {
"source": 0.01,
"target": 0.25,
"change": 0.24
},
"bbbp": {
"source": 0.68,
"target": 0.93,
"change": 0.25
},
"mutagenicit... | 2 | val | seen | N#CC1(Nc2cccc(Cl)c2)CCCC(N2CC[NH+]3CCCCC3C2)C1 | bbbp+drd2+plogp |
mumoinstruct:train:933d2aef25220c9e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)cc2c1Nc1cnc(N2CCNCC2)nc1)C1CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffici... | <SMILES> CN(C)C1CCN(Cc2ccc(Nc3c(C(=O)C4CC4)cnc4ccc(-c5cc(F)c(O)c(Cl)c5)cc34)cc2)C1 </SMILES> | {"source_smiles": "O=C(c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)cc2c1Nc1cnc(N2CCNCC2)nc1)C1CC1", "properties": {"plogp": {"source": 2.07, "target": 3.07, "change": 1.0}, "qed": {"source": 0.31, "target": 0.23, "change": -0.08}, "drd2": {"source": 0.05, "target": 0.31, "change": 0.26}, "bbbp": {"source": 0.42, "target": 0.82, "cha... | bbbp+drd2+plogp | O=C(c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)cc2c1Nc1cnc(N2CCNCC2)nc1)C1CC1 | CN(C)C1CCN(Cc2ccc(Nc3c(C(=O)C4CC4)cnc4ccc(-c5cc(F)c(O)c(Cl)c5)cc34)cc2)C1 | {
"plogp": {
"source": 2.07,
"target": 3.07,
"change": 1
},
"qed": {
"source": 0.31,
"target": 0.23,
"change": -0.08
},
"drd2": {
"source": 0.05,
"target": 0.31,
"change": 0.26
},
"bbbp": {
"source": 0.42,
"target": 0.82,
"change": 0.4
},
"mutagenicity":... | 4 | val | seen | CN(C)C1CCN(Cc2ccc(Nc3c(C(=O)C4CC4)cnc4ccc(-c5cc(F)c(O)c(Cl)c5)cc34)cc2)C1 | bbbp+drd2+plogp |
mumoinstruct:train:1e5d948515234ac2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+]1CCN(CC2CCN(C(=O)Nc3ccc(OC)c(Cl)c3)CC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized ... | <SMILES> COc1ccc(NC(=O)N2CCC(CN3CCCC3)CC2)cc1Cl </SMILES> | {"source_smiles": "CC[NH+]1CCN(CC2CCN(C(=O)Nc3ccc(OC)c(Cl)c3)CC2)CC1", "properties": {"plogp": {"source": -0.42, "target": 2.3, "change": 2.72}, "qed": {"source": 0.8, "target": 0.9, "change": 0.1}, "drd2": {"source": 0.27, "target": 0.76, "change": 0.49}, "bbbp": {"source": 0.66, "target": 0.98, "change": 0.32}, "muta... | bbbp+drd2+plogp | CC[NH+]1CCN(CC2CCN(C(=O)Nc3ccc(OC)c(Cl)c3)CC2)CC1 | COc1ccc(NC(=O)N2CCC(CN3CCCC3)CC2)cc1Cl | {
"plogp": {
"source": -0.42,
"target": 2.3,
"change": 2.72
},
"qed": {
"source": 0.8,
"target": 0.9,
"change": 0.1
},
"drd2": {
"source": 0.27,
"target": 0.76,
"change": 0.49
},
"bbbp": {
"source": 0.66,
"target": 0.98,
"change": 0.32
},
"mutagenicity":... | 4 | val | seen | COc1ccc(NC(=O)N2CCC(CN3CCCC3)CC2)cc1Cl | bbbp+drd2+plogp |
mumoinstruct:train:c95d8a0c2224ea05 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCNN(C(=O)CO)CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penaliz... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCNN(C(=O)CO)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -5.79, "target": 0.58, "change": 6.37}, "qed": {"source": 0.6, "target": 0.66, "change": 0.06}, "drd2": {"source": 0.0, "target": 0.51, "change": 0.51}, "bbbp": {"source": 0.18, "target": 0.71, "change": 0.53}, ... | bbbp+drd2+plogp | CC(=O)NCC1CN(c2ccc(N3CCNN(C(=O)CO)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -5.79,
"target": 0.58,
"change": 6.37
},
"qed": {
"source": 0.6,
"target": 0.66,
"change": 0.06
},
"drd2": {
"source": 0,
"target": 0.51,
"change": 0.51
},
"bbbp": {
"source": 0.18,
"target": 0.71,
"change": 0.53
},
"mutagenicity":... | 2 | val | seen | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 | bbbp+drd2+plogp |
mumoinstruct:train:4eff7122d9145871 | 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(CC)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": 0.97, "change": 1.26}, "qed": {"source": 0.59, "target": 0.49, "change": -0.1}, "drd2": {"source": 0.07, "target": 0.36, "change": 0.29}, "bbbp": {"source": 0.46, "target": 0.73, "change"... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CCC4(CNC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCN(CC)CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.29,
"target": 0.97,
"change": 1.26
},
"qed": {
"source": 0.59,
"target": 0.49,
"change": -0.1
},
"drd2": {
"source": 0.07,
"target": 0.36,
"change": 0.29
},
"bbbp": {
"source": 0.46,
"target": 0.73,
"change": 0.27
},
"mutagenici... | 1 | val | seen | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCN(CC)CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:e0378d533ca17f41 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC12CCC3c4ccc(O)cc4CCC3C1CCC2(O)C#CCCO </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your ... | <SMILES> CC12CCC3c4ccc(O)cc4CCC3C1CCC2(F)F </SMILES> | {"source_smiles": "CC12CCC3c4ccc(O)cc4CCC3C1CCC2(O)C#CCCO", "properties": {"plogp": {"source": -0.41, "target": 0.89, "change": 1.3}, "qed": {"source": 0.69, "target": 0.72, "change": 0.03}, "drd2": {"source": 0.07, "target": 0.36, "change": 0.29}, "bbbp": {"source": 0.56, "target": 0.95, "change": 0.39}, "mutagenicity... | bbbp+drd2+plogp | CC12CCC3c4ccc(O)cc4CCC3C1CCC2(O)C#CCCO | CC12CCC3c4ccc(O)cc4CCC3C1CCC2(F)F | {
"plogp": {
"source": -0.41,
"target": 0.89,
"change": 1.3
},
"qed": {
"source": 0.69,
"target": 0.72,
"change": 0.03
},
"drd2": {
"source": 0.07,
"target": 0.36,
"change": 0.29
},
"bbbp": {
"source": 0.56,
"target": 0.95,
"change": 0.39
},
"mutagenicit... | 5 | val | seen | CC12CCC3c4ccc(O)cc4CCC3C1CCC2(F)F | bbbp+drd2+plogp |
mumoinstruct:train:69d5122f908f5970 | 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(CC(F)(F)c5ccccc5)C4)cc23)ccn1 </SMILES> | {"source_smiles": "Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCN(Cc5ncccn5)C4)cc23)ccn1", "properties": {"plogp": {"source": 0.63, "target": 1.81, "change": 1.18}, "qed": {"source": 0.51, "target": 0.42, "change": -0.09}, "drd2": {"source": 0.1, "target": 0.82, "change": 0.72}, "bbbp": {"source": 0.58, "target": 0.91, "change": 0.3... | bbbp+drd2+plogp | Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCN(Cc5ncccn5)C4)cc23)ccn1 | Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCN(CC(F)(F)c5ccccc5)C4)cc23)ccn1 | {
"plogp": {
"source": 0.63,
"target": 1.81,
"change": 1.18
},
"qed": {
"source": 0.51,
"target": 0.42,
"change": -0.09
},
"drd2": {
"source": 0.1,
"target": 0.82,
"change": 0.72
},
"bbbp": {
"source": 0.58,
"target": 0.91,
"change": 0.33
},
"mutagenicit... | 0 | val | seen | Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCN(CC(F)(F)c5ccccc5)C4)cc23)ccn1 | bbbp+drd2+plogp |
mumoinstruct:train:682cb14192718aab | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CN1CCC(O)C1)NCc1cnc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)s1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penal... | <SMILES> CN1CCN(Cc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)CC1 </SMILES> | {"source_smiles": "O=C(CN1CCC(O)C1)NCc1cnc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)s1", "properties": {"plogp": {"source": 0.65, "target": 1.85, "change": 1.2}, "qed": {"source": 0.55, "target": 0.59, "change": 0.04}, "drd2": {"source": 0.1, "target": 0.47, "change": 0.37}, "bbbp": {"source": 0.45, "target": 0.97, "change": 0.52},... | bbbp+drd2+plogp | O=C(CN1CCC(O)C1)NCc1cnc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)s1 | CN1CCN(Cc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)CC1 | {
"plogp": {
"source": 0.65,
"target": 1.85,
"change": 1.2
},
"qed": {
"source": 0.55,
"target": 0.59,
"change": 0.04
},
"drd2": {
"source": 0.1,
"target": 0.47,
"change": 0.37
},
"bbbp": {
"source": 0.45,
"target": 0.97,
"change": 0.52
},
"mutagenicity"... | 4 | val | seen | CN1CCN(Cc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:a60d8dabc9ed401b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> c1ccc2c(c1)CCC(CNCCCNC1=NCCN1)O2 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your respon... | <SMILES> c1ccc2c(c1)CCC(CNCCCNc1cnccn1)O2 </SMILES> | {"source_smiles": "c1ccc2c(c1)CCC(CNCCCNC1=NCCN1)O2", "properties": {"plogp": {"source": -0.97, "target": 0.27, "change": 1.24}, "qed": {"source": 0.68, "target": 0.77, "change": 0.09}, "drd2": {"source": 0.07, "target": 0.36, "change": 0.29}, "bbbp": {"source": 0.73, "target": 0.97, "change": 0.24}, "mutagenicity": {"... | bbbp+drd2+plogp | c1ccc2c(c1)CCC(CNCCCNC1=NCCN1)O2 | c1ccc2c(c1)CCC(CNCCCNc1cnccn1)O2 | {
"plogp": {
"source": -0.97,
"target": 0.27,
"change": 1.24
},
"qed": {
"source": 0.68,
"target": 0.77,
"change": 0.09
},
"drd2": {
"source": 0.07,
"target": 0.36,
"change": 0.29
},
"bbbp": {
"source": 0.73,
"target": 0.97,
"change": 0.24
},
"mutagenici... | 2 | val | seen | c1ccc2c(c1)CCC(CNCCCNc1cnccn1)O2 | bbbp+drd2+plogp |
mumoinstruct:train:b50580855b37a45e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=c1occ(C[NH+]2CCc3ccccc3C2)c([O-])c1CN1CC[NH+](C2CCOCC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient ... | <SMILES> O=c1occ(C[NH+]2CCc3ccccc3C2)c([O-])c1CN1CCN(c2ccc(Cl)cc2)CC1 </SMILES> | {"source_smiles": "O=c1occ(C[NH+]2CCc3ccccc3C2)c([O-])c1CN1CC[NH+](C2CCOCC2)CC1", "properties": {"plogp": {"source": -4.97, "target": -1.39, "change": 3.58}, "qed": {"source": 0.61, "target": 0.62, "change": 0.01}, "drd2": {"source": 0.06, "target": 0.69, "change": 0.63}, "bbbp": {"source": 0.2, "target": 0.5, "change"... | bbbp+drd2+plogp | O=c1occ(C[NH+]2CCc3ccccc3C2)c([O-])c1CN1CC[NH+](C2CCOCC2)CC1 | O=c1occ(C[NH+]2CCc3ccccc3C2)c([O-])c1CN1CCN(c2ccc(Cl)cc2)CC1 | {
"plogp": {
"source": -4.97,
"target": -1.39,
"change": 3.58
},
"qed": {
"source": 0.61,
"target": 0.62,
"change": 0.01
},
"drd2": {
"source": 0.06,
"target": 0.69,
"change": 0.63
},
"bbbp": {
"source": 0.2,
"target": 0.5,
"change": 0.3
},
"mutagenicity... | 1 | val | seen | O=c1occ(C[NH+]2CCc3ccccc3C2)c([O-])c1CN1CCN(c2ccc(Cl)cc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:e572416fdf10126a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalize... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(CC=Cc4ccco4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -1.39, "target": 0.28, "change": 1.67}, "qed": {"source": 0.72, "target": 0.71, "change": -0.01}, "drd2": {"source": 0.0, "target": 0.48, "change": 0.48}, "bbbp": {"source": 0.29, "target": 0.68, "change": 0.39},... | bbbp+drd2+plogp | CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCN(CC=Cc4ccco4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.39,
"target": 0.28,
"change": 1.67
},
"qed": {
"source": 0.72,
"target": 0.71,
"change": -0.01
},
"drd2": {
"source": 0,
"target": 0.48,
"change": 0.48
},
"bbbp": {
"source": 0.29,
"target": 0.68,
"change": 0.39
},
"mutagenicity... | 5 | val | seen | CC(=O)NCC1CN(c2ccc(N3CCN(CC=Cc4ccco4)CC3)c(F)c2)C(=O)O1 | bbbp+drd2+plogp |
mumoinstruct:train:3ab060343817fbf2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(CCCOc1ccc(C#N)cc1)C1CC[NH+](C)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your re... | <SMILES> CN(CCCOc1ccc(-c2ccccc2Cl)cc1)C1CC[NH+](C)CC1 </SMILES> | {"source_smiles": "CN(CCCOc1ccc(C#N)cc1)C1CC[NH+](C)CC1", "properties": {"plogp": {"source": -1.22, "target": 0.88, "change": 2.1}, "qed": {"source": 0.79, "target": 0.75, "change": -0.04}, "drd2": {"source": 0.1, "target": 0.51, "change": 0.41}, "bbbp": {"source": 0.52, "target": 0.76, "change": 0.24}, "mutagenicity":... | bbbp+drd2+plogp | CN(CCCOc1ccc(C#N)cc1)C1CC[NH+](C)CC1 | CN(CCCOc1ccc(-c2ccccc2Cl)cc1)C1CC[NH+](C)CC1 | {
"plogp": {
"source": -1.22,
"target": 0.88,
"change": 2.1
},
"qed": {
"source": 0.79,
"target": 0.75,
"change": -0.04
},
"drd2": {
"source": 0.1,
"target": 0.51,
"change": 0.41
},
"bbbp": {
"source": 0.52,
"target": 0.76,
"change": 0.24
},
"mutagenicit... | 1 | val | seen | CN(CCCOc1ccc(-c2ccccc2Cl)cc1)C1CC[NH+](C)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:d594c3d864e45f6a | 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 DRD2 inhibition and increase Penalized octanol-water partition coef... | <SMILES> O=C(CNC(=O)c1ccncc1)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": -20.79, "change": 2.63}, "qed": {"source": 0.23, "target": 0.47, "change": 0.24}, "drd2": {"source": 0.03, "target": 0.24, "change": 0.21}, "bbbp": {"source": 0.32, "target": 0.... | bbbp+drd2+plogp | O=C(CC1OC(CO)C(O)C(O)C1O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | O=C(CNC(=O)c1ccncc1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -23.42,
"target": -20.79,
"change": 2.63
},
"qed": {
"source": 0.23,
"target": 0.47,
"change": 0.24
},
"drd2": {
"source": 0.03,
"target": 0.24,
"change": 0.21
},
"bbbp": {
"source": 0.32,
"target": 0.61,
"change": 0.29
},
"mutagen... | 5 | val | seen | O=C(CNC(=O)c1ccncc1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | bbbp+drd2+plogp |
mumoinstruct:train:99a0cc7671e77922 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOC(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Y... | <SMILES> CCCN(CCC)CCCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 </SMILES> | {"source_smiles": "CCOC(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1", "properties": {"plogp": {"source": 1.66, "target": 2.77, "change": 1.11}, "qed": {"source": 0.72, "target": 0.49, "change": -0.23}, "drd2": {"source": 0.0, "target": 0.96, "change": 0.96}, "bbbp": {"source": 0.53, "target": 0.8, "change": 0.27}, "mutagenic... | bbbp+drd2+plogp | CCOC(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 | CCCN(CCC)CCCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 | {
"plogp": {
"source": 1.66,
"target": 2.77,
"change": 1.11
},
"qed": {
"source": 0.72,
"target": 0.49,
"change": -0.23
},
"drd2": {
"source": 0,
"target": 0.96,
"change": 0.96
},
"bbbp": {
"source": 0.53,
"target": 0.8,
"change": 0.27
},
"mutagenicity":... | 5 | val | seen | CCCN(CCC)CCCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 | 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(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccc2ccccc2n1 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -19.32, "change": 2.28}, "qed": {"source": 0.34, "target": 0.51, "change": 0.17}, "drd2": {"source": 0.06, "target": 0.68, "change": 0.62}, "bbbp": {"source": 0.52, "target": 0.86, "cha... | bbbp+drd2+plogp | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccc2ccccc2n1 | {
"plogp": {
"source": -21.6,
"target": -19.32,
"change": 2.28
},
"qed": {
"source": 0.34,
"target": 0.51,
"change": 0.17
},
"drd2": {
"source": 0.06,
"target": 0.68,
"change": 0.62
},
"bbbp": {
"source": 0.52,
"target": 0.86,
"change": 0.34
},
"mutageni... | 4 | val | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccc2ccccc2n1 | bbbp+drd2+plogp |
mumoinstruct:train:a64ac9e250dd1ce6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1Cn2cc(C(=O)O)c(=O)c3cc(F)c(N4CCNCC4)c(c32)S1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized lo... | <SMILES> CC1Cn2cc(C(=O)O)c(=O)c3cc(F)c(N4CCN(Cc5cccc(F)c5)CC4)c(c32)S1 </SMILES> | {"source_smiles": "CC1Cn2cc(C(=O)O)c(=O)c3cc(F)c(N4CCNCC4)c(c32)S1", "properties": {"plogp": {"source": -0.87, "target": 0.81, "change": 1.68}, "qed": {"source": 0.85, "target": 0.62, "change": -0.23}, "drd2": {"source": 0.06, "target": 0.7, "change": 0.64}, "bbbp": {"source": 0.14, "target": 0.34, "change": 0.2}, "mut... | bbbp+drd2+plogp | CC1Cn2cc(C(=O)O)c(=O)c3cc(F)c(N4CCNCC4)c(c32)S1 | CC1Cn2cc(C(=O)O)c(=O)c3cc(F)c(N4CCN(Cc5cccc(F)c5)CC4)c(c32)S1 | {
"plogp": {
"source": -0.87,
"target": 0.81,
"change": 1.68
},
"qed": {
"source": 0.85,
"target": 0.62,
"change": -0.23
},
"drd2": {
"source": 0.06,
"target": 0.7,
"change": 0.64
},
"bbbp": {
"source": 0.14,
"target": 0.34,
"change": 0.2
},
"mutagenicit... | 0 | val | seen | CC1Cn2cc(C(=O)O)c(=O)c3cc(F)c(N4CCN(Cc5cccc(F)c5)CC4)c(c32)S1 | bbbp+drd2+plogp |
mumoinstruct:train:cb069fd36ebe0ede | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1OC(Cn2ccnn2)CN1c1ccc(N2CCNCC2)c(F)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
You... | <SMILES> Cc1ccc(CN2CCN(c3ccc(N4CC(Cn5ccnn5)OC4=O)cc3F)CC2)s1 </SMILES> | {"source_smiles": "O=C1OC(Cn2ccnn2)CN1c1ccc(N2CCNCC2)c(F)c1", "properties": {"plogp": {"source": -1.06, "target": 0.47, "change": 1.53}, "qed": {"source": 0.88, "target": 0.57, "change": -0.31}, "drd2": {"source": 0.02, "target": 0.23, "change": 0.21}, "bbbp": {"source": 0.58, "target": 0.79, "change": 0.21}, "mutageni... | bbbp+drd2+plogp | O=C1OC(Cn2ccnn2)CN1c1ccc(N2CCNCC2)c(F)c1 | Cc1ccc(CN2CCN(c3ccc(N4CC(Cn5ccnn5)OC4=O)cc3F)CC2)s1 | {
"plogp": {
"source": -1.06,
"target": 0.47,
"change": 1.53
},
"qed": {
"source": 0.88,
"target": 0.57,
"change": -0.31
},
"drd2": {
"source": 0.02,
"target": 0.23,
"change": 0.21
},
"bbbp": {
"source": 0.58,
"target": 0.79,
"change": 0.21
},
"mutagenic... | 0 | val | seen | Cc1ccc(CN2CCN(c3ccc(N4CC(Cn5ccnn5)OC4=O)cc3F)CC2)s1 | bbbp+drd2+plogp |
mumoinstruct:train:957858a5e0e7d515 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1C(=O)C(=O)c2cc(-c3cc4ncn(C)c(=O)c4c(NC4CCOC4)n3)ccc21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pen... | <SMILES> CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(NC4CCOC4)n3)cc2C)CC1 </SMILES> | {"source_smiles": "CN1C(=O)C(=O)c2cc(-c3cc4ncn(C)c(=O)c4c(NC4CCOC4)n3)ccc21", "properties": {"plogp": {"source": -0.87, "target": 0.81, "change": 1.68}, "qed": {"source": 0.66, "target": 0.64, "change": -0.02}, "drd2": {"source": 0.0, "target": 0.54, "change": 0.54}, "bbbp": {"source": 0.49, "target": 0.9, "change": 0.... | bbbp+drd2+plogp | CN1C(=O)C(=O)c2cc(-c3cc4ncn(C)c(=O)c4c(NC4CCOC4)n3)ccc21 | CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(NC4CCOC4)n3)cc2C)CC1 | {
"plogp": {
"source": -0.87,
"target": 0.81,
"change": 1.68
},
"qed": {
"source": 0.66,
"target": 0.64,
"change": -0.02
},
"drd2": {
"source": 0,
"target": 0.54,
"change": 0.54
},
"bbbp": {
"source": 0.49,
"target": 0.9,
"change": 0.41
},
"mutagenicity"... | 5 | val | seen | CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(NC4CCOC4)n3)cc2C)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(c5ccccc5F)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": 1.37, "change": 1.27}, "qed": {"source": 0.51, "target": 0.45, "change": -0.06}, "drd2": {"source": 0.16, "target": 0.53, "change": 0.37}, "bbbp": {"source": 0.71, "target": 0.91, "change": ... | bbbp+drd2+plogp | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccn(C)n5)C4)CC3C(=O)O)c2c1 | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccccc5F)C4)CC3C(=O)O)c2c1 | {
"plogp": {
"source": 0.1,
"target": 1.37,
"change": 1.27
},
"qed": {
"source": 0.51,
"target": 0.45,
"change": -0.06
},
"drd2": {
"source": 0.16,
"target": 0.53,
"change": 0.37
},
"bbbp": {
"source": 0.71,
"target": 0.91,
"change": 0.2
},
"mutagenicity... | 5 | val | seen | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccccc5F)C4)CC3C(=O)O)c2c1 | bbbp+drd2+plogp |
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