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:cf68b996c3f8ba05 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cc(CN2CCC(n3cccn3)CC2)c2ccccn2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Y... | <SMILES> O=C(O)c1cc(CN2CCC(c3ccc(F)cc3)CC2)c2ccccn2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cc(CN2CCC(n3cccn3)CC2)c2ccccn2c1=O", "properties": {"plogp": {"source": 0.43, "target": 1.81, "change": 1.38}, "qed": {"source": 0.78, "target": 0.75, "change": -0.03}, "drd2": {"source": 0.04, "target": 0.51, "change": 0.47}, "bbbp": {"source": 0.58, "target": 0.86, "change": 0.28}, "mutagen... | bbbp+drd2+plogp | O=C(O)c1cc(CN2CCC(n3cccn3)CC2)c2ccccn2c1=O | O=C(O)c1cc(CN2CCC(c3ccc(F)cc3)CC2)c2ccccn2c1=O | {
"plogp": {
"source": 0.43,
"target": 1.81,
"change": 1.38
},
"qed": {
"source": 0.78,
"target": 0.75,
"change": -0.03
},
"drd2": {
"source": 0.04,
"target": 0.51,
"change": 0.47
},
"bbbp": {
"source": 0.58,
"target": 0.86,
"change": 0.28
},
"mutagenici... | 4 | train | seen | O=C(O)c1cc(CN2CCC(c3ccc(F)cc3)CC2)c2ccccn2c1=O | bbbp+drd2+plogp |
mumoinstruct:train:7f4ab43fc6415c4e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C([O-])c1ccc(Cl)nc1NCC1CN2CCCC2CO1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your re... | <SMILES> Cc1cccc(C)c1NCc1ccc(Cl)nc1NCC1CN2CCCC2CO1 </SMILES> | {"source_smiles": "O=C([O-])c1ccc(Cl)nc1NCC1CN2CCCC2CO1", "properties": {"plogp": {"source": -2.15, "target": 0.98, "change": 3.13}, "qed": {"source": 0.81, "target": 0.71, "change": -0.1}, "drd2": {"source": 0.09, "target": 0.72, "change": 0.63}, "bbbp": {"source": 0.54, "target": 0.95, "change": 0.41}, "mutagenicity"... | bbbp+drd2+plogp | O=C([O-])c1ccc(Cl)nc1NCC1CN2CCCC2CO1 | Cc1cccc(C)c1NCc1ccc(Cl)nc1NCC1CN2CCCC2CO1 | {
"plogp": {
"source": -2.15,
"target": 0.98,
"change": 3.13
},
"qed": {
"source": 0.81,
"target": 0.71,
"change": -0.1
},
"drd2": {
"source": 0.09,
"target": 0.72,
"change": 0.63
},
"bbbp": {
"source": 0.54,
"target": 0.95,
"change": 0.41
},
"mutagenici... | 0 | train | seen | Cc1cccc(C)c1NCc1ccc(Cl)nc1NCC1CN2CCCC2CO1 | bbbp+drd2+plogp |
mumoinstruct:train:7196e8299176a482 | 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(CCC(=O)O)C(N)=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficien... | <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C </SMILES> | {"source_smiles": "Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(CCC(=O)O)C(N)=O", "properties": {"plogp": {"source": -1.7, "target": 0.32, "change": 2.02}, "qed": {"source": 0.34, "target": 0.9, "change": 0.56}, "drd2": {"source": 0.01, "target": 0.24, "change": 0.23}, "bbbp": {"source": 0.27, "target": 0.82, "change... | bbbp+drd2+plogp | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(CCC(=O)O)C(N)=O | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C | {
"plogp": {
"source": -1.7,
"target": 0.32,
"change": 2.02
},
"qed": {
"source": 0.34,
"target": 0.9,
"change": 0.56
},
"drd2": {
"source": 0.01,
"target": 0.24,
"change": 0.23
},
"bbbp": {
"source": 0.27,
"target": 0.82,
"change": 0.55
},
"mutagenicity... | 2 | train | seen | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C | bbbp+drd2+plogp |
mumoinstruct:train:865c42598301eb63 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC[NH+]1CCN(C(=O)c2cc(C3CC3)nn2-c2ccccc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP... | <SMILES> O=C(c1cc(C2CC2)nn1-c1ccccc1)N1CCN(Cc2ccc(Cl)cc2)CC1 </SMILES> | {"source_smiles": "CCC[NH+]1CCN(C(=O)c2cc(C3CC3)nn2-c2ccccc2)CC1", "properties": {"plogp": {"source": -0.92, "target": 2.58, "change": 3.5}, "qed": {"source": 0.9, "target": 0.62, "change": -0.28}, "drd2": {"source": 0.01, "target": 0.44, "change": 0.43}, "bbbp": {"source": 0.74, "target": 0.97, "change": 0.23}, "mutag... | bbbp+drd2+plogp | CCC[NH+]1CCN(C(=O)c2cc(C3CC3)nn2-c2ccccc2)CC1 | O=C(c1cc(C2CC2)nn1-c1ccccc1)N1CCN(Cc2ccc(Cl)cc2)CC1 | {
"plogp": {
"source": -0.92,
"target": 2.58,
"change": 3.5
},
"qed": {
"source": 0.9,
"target": 0.62,
"change": -0.28
},
"drd2": {
"source": 0.01,
"target": 0.44,
"change": 0.43
},
"bbbp": {
"source": 0.74,
"target": 0.97,
"change": 0.23
},
"mutagenicit... | 0 | train | seen | O=C(c1cc(C2CC2)nn1-c1ccccc1)N1CCN(Cc2ccc(Cl)cc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:f40b96429906c7ca | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
... | <SMILES> CC(C)CN1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)CC1 </SMILES> | {"source_smiles": "NC1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)C1", "properties": {"plogp": {"source": -0.2, "target": 1.27, "change": 1.47}, "qed": {"source": 0.9, "target": 0.88, "change": -0.02}, "drd2": {"source": 0.01, "target": 0.24, "change": 0.23}, "bbbp": {"source": 0.4, "target": 0.68, "change": 0.28}, "mutageni... | bbbp+drd2+plogp | NC1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)C1 | CC(C)CN1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)CC1 | {
"plogp": {
"source": -0.2,
"target": 1.27,
"change": 1.47
},
"qed": {
"source": 0.9,
"target": 0.88,
"change": -0.02
},
"drd2": {
"source": 0.01,
"target": 0.24,
"change": 0.23
},
"bbbp": {
"source": 0.4,
"target": 0.68,
"change": 0.28
},
"mutagenicity... | 4 | train | seen | CC(C)CN1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:2c73f8d9c13f07db | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CC[S+]([O-])CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficien... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCOCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CC[S+]([O-])CC3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.32, "target": 0.77, "change": 1.09}, "qed": {"source": 0.47, "target": 0.53, "change": 0.06}, "drd2": {"source": 0.02, "target": 0.35, "change": 0.33}, "bbbp": {"source": 0.49, "target": 0.75, "chan... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC[S+]([O-])CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCOCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.32,
"target": 0.77,
"change": 1.09
},
"qed": {
"source": 0.47,
"target": 0.53,
"change": 0.06
},
"drd2": {
"source": 0.02,
"target": 0.35,
"change": 0.33
},
"bbbp": {
"source": 0.49,
"target": 0.75,
"change": 0.26
},
"mutagenici... | 1 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCOCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:c54624244b2a3e9f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC[NH+](CC(O)COc2ccccc2C[NH3+])CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your ... | <SMILES> CN1CCC[NH+](CC(O)COc2ccccc2Cc2cccc(Br)c2)CC1 </SMILES> | {"source_smiles": "CN1CCC[NH+](CC(O)COc2ccccc2C[NH3+])CC1", "properties": {"plogp": {"source": -8.15, "target": -4.7, "change": 3.45}, "qed": {"source": 0.59, "target": 0.7, "change": 0.11}, "drd2": {"source": 0.02, "target": 0.32, "change": 0.3}, "bbbp": {"source": 0.19, "target": 0.4, "change": 0.21}, "mutagenicity":... | bbbp+drd2+plogp | CN1CCC[NH+](CC(O)COc2ccccc2C[NH3+])CC1 | CN1CCC[NH+](CC(O)COc2ccccc2Cc2cccc(Br)c2)CC1 | {
"plogp": {
"source": -8.15,
"target": -4.7,
"change": 3.45
},
"qed": {
"source": 0.59,
"target": 0.7,
"change": 0.11
},
"drd2": {
"source": 0.02,
"target": 0.32,
"change": 0.3
},
"bbbp": {
"source": 0.19,
"target": 0.4,
"change": 0.21
},
"mutagenicity"... | 5 | train | seen | CN1CCC[NH+](CC(O)COc2ccccc2Cc2cccc(Br)c2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:6fa39d049bc7ca5a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CCN1CCN(CCO)CC1)Nc1ccc(OCc2ccccc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Yo... | <SMILES> O=C(CCN1CCN(c2ccccc2)CC1)Nc1ccc(OCc2ccccc2)cc1 </SMILES> | {"source_smiles": "O=C(CCN1CCN(CCO)CC1)Nc1ccc(OCc2ccccc2)cc1", "properties": {"plogp": {"source": 1.44, "target": 3.04, "change": 1.6}, "qed": {"source": 0.7, "target": 0.59, "change": -0.11}, "drd2": {"source": 0.0, "target": 0.6, "change": 0.6}, "bbbp": {"source": 0.61, "target": 0.82, "change": 0.21}, "mutagenicity"... | bbbp+drd2+plogp | O=C(CCN1CCN(CCO)CC1)Nc1ccc(OCc2ccccc2)cc1 | O=C(CCN1CCN(c2ccccc2)CC1)Nc1ccc(OCc2ccccc2)cc1 | {
"plogp": {
"source": 1.44,
"target": 3.04,
"change": 1.6
},
"qed": {
"source": 0.7,
"target": 0.59,
"change": -0.11
},
"drd2": {
"source": 0,
"target": 0.6,
"change": 0.6
},
"bbbp": {
"source": 0.61,
"target": 0.82,
"change": 0.21
},
"mutagenicity": {
... | 0 | train | seen | O=C(CCN1CCN(c2ccccc2)CC1)Nc1ccc(OCc2ccccc2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:7f16a5c70613aa33 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CCN1CCN(c2ccccc2)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 (penali... | <SMILES> O=C(CCN1CCN(c2ccccc2)CC1)c1ccccc1 </SMILES> | {"source_smiles": "O=C(CCN1CCN(c2ccccc2)CC1)c1cc(O)c(O)c([N+](=O)[O-])c1", "properties": {"plogp": {"source": 1.13, "target": 2.31, "change": 1.18}, "qed": {"source": 0.35, "target": 0.79, "change": 0.44}, "drd2": {"source": 0.01, "target": 0.86, "change": 0.85}, "bbbp": {"source": 0.69, "target": 0.99, "change": 0.3},... | bbbp+drd2+plogp | O=C(CCN1CCN(c2ccccc2)CC1)c1cc(O)c(O)c([N+](=O)[O-])c1 | O=C(CCN1CCN(c2ccccc2)CC1)c1ccccc1 | {
"plogp": {
"source": 1.13,
"target": 2.31,
"change": 1.18
},
"qed": {
"source": 0.35,
"target": 0.79,
"change": 0.44
},
"drd2": {
"source": 0.01,
"target": 0.86,
"change": 0.85
},
"bbbp": {
"source": 0.69,
"target": 0.99,
"change": 0.3
},
"mutagenicity... | 4 | train | seen | O=C(CCN1CCN(c2ccccc2)CC1)c1ccccc1 | bbbp+drd2+plogp |
mumoinstruct:train:c81dd04366b2120f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Clc1ccc(NCc2ccccc2)nc1-c1ccnc2[nH]c(C3CCNC3)cc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized l... | <SMILES> CN1CCC(c2cc3c(-c4nc(NCc5ccccc5)ccc4Cl)ccnc3[nH]2)CC1 </SMILES> | {"source_smiles": "Clc1ccc(NCc2ccccc2)nc1-c1ccnc2[nH]c(C3CCNC3)cc12", "properties": {"plogp": {"source": 1.82, "target": 2.92, "change": 1.1}, "qed": {"source": 0.44, "target": 0.43, "change": -0.01}, "drd2": {"source": 0.13, "target": 0.8, "change": 0.67}, "bbbp": {"source": 0.69, "target": 0.9, "change": 0.21}, "muta... | bbbp+drd2+plogp | Clc1ccc(NCc2ccccc2)nc1-c1ccnc2[nH]c(C3CCNC3)cc12 | CN1CCC(c2cc3c(-c4nc(NCc5ccccc5)ccc4Cl)ccnc3[nH]2)CC1 | {
"plogp": {
"source": 1.82,
"target": 2.92,
"change": 1.1
},
"qed": {
"source": 0.44,
"target": 0.43,
"change": -0.01
},
"drd2": {
"source": 0.13,
"target": 0.8,
"change": 0.67
},
"bbbp": {
"source": 0.69,
"target": 0.9,
"change": 0.21
},
"mutagenicity"... | 2 | train | seen | CN1CCC(c2cc3c(-c4nc(NCc5ccccc5)ccc4Cl)ccnc3[nH]2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:1c070f685f46922e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1cnc2cc(-c3ccc4c(c3)CC(=O)N4)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(-c3ccc4c(c3)CC(=O)N4)nc(NC3CCOC3)c2c1=O", "properties": {"plogp": {"source": -0.62, "target": 0.65, "change": 1.27}, "qed": {"source": 0.72, "target": 0.59, "change": -0.13}, "drd2": {"source": 0.0, "target": 0.27, "change": 0.27}, "bbbp": {"source": 0.51, "target": 0.8, "change": 0.29}, "m... | bbbp+drd2+plogp | Cn1cnc2cc(-c3ccc4c(c3)CC(=O)N4)nc(NC3CCOC3)c2c1=O | Cn1cnc2cc(-c3ccc(C4CCC(N5CCOCC5)CC4)cc3)nc(NC3CCOC3)c2c1=O | {
"plogp": {
"source": -0.62,
"target": 0.65,
"change": 1.27
},
"qed": {
"source": 0.72,
"target": 0.59,
"change": -0.13
},
"drd2": {
"source": 0,
"target": 0.27,
"change": 0.27
},
"bbbp": {
"source": 0.51,
"target": 0.8,
"change": 0.29
},
"mutagenicity"... | 4 | train | seen | Cn1cnc2cc(-c3ccc(C4CCC(N5CCOCC5)CC4)cc3)nc(NC3CCOC3)c2c1=O | bbbp+drd2+plogp |
mumoinstruct:train:51478e8fa7cea139 | 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(NCc4cc5c(Cl)cccc5[nH]4)CC3)c2c1 </SMILES> | {"source_smiles": "COc1ccc2nccc(C(O)CN3CCC(NCc4ccc5nc[nH]c(=O)c5c4)CC3)c2c1", "properties": {"plogp": {"source": 0.36, "target": 1.72, "change": 1.36}, "qed": {"source": 0.39, "target": 0.37, "change": -0.02}, "drd2": {"source": 0.24, "target": 0.95, "change": 0.71}, "bbbp": {"source": 0.32, "target": 0.59, "change": 0... | bbbp+drd2+plogp | COc1ccc2nccc(C(O)CN3CCC(NCc4ccc5nc[nH]c(=O)c5c4)CC3)c2c1 | COc1ccc2nccc(C(O)CN3CCC(NCc4cc5c(Cl)cccc5[nH]4)CC3)c2c1 | {
"plogp": {
"source": 0.36,
"target": 1.72,
"change": 1.36
},
"qed": {
"source": 0.39,
"target": 0.37,
"change": -0.02
},
"drd2": {
"source": 0.24,
"target": 0.95,
"change": 0.71
},
"bbbp": {
"source": 0.32,
"target": 0.59,
"change": 0.27
},
"mutagenici... | 1 | train | seen | COc1ccc2nccc(C(O)CN3CCC(NCc4cc5c(Cl)cccc5[nH]4)CC3)c2c1 | bbbp+drd2+plogp |
mumoinstruct:train:8944184e6e710bd3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)n1c(=O)c(C(=O)NC2CC3CCC(C2)N3CC(O)CNS(C)(=O)=O)cc2ccccc21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficien... | <SMILES> CC(C)n1c(=O)c(C(=O)NC2CC3CCC(C2)N3CCCN2CCOCC2)cc2ccccc21 </SMILES> | {"source_smiles": "CC(C)n1c(=O)c(C(=O)NC2CC3CCC(C2)N3CC(O)CNS(C)(=O)=O)cc2ccccc21", "properties": {"plogp": {"source": -2.29, "target": -0.6, "change": 1.69}, "qed": {"source": 0.51, "target": 0.68, "change": 0.17}, "drd2": {"source": 0.03, "target": 0.37, "change": 0.34}, "bbbp": {"source": 0.56, "target": 0.91, "chan... | bbbp+drd2+plogp | CC(C)n1c(=O)c(C(=O)NC2CC3CCC(C2)N3CC(O)CNS(C)(=O)=O)cc2ccccc21 | CC(C)n1c(=O)c(C(=O)NC2CC3CCC(C2)N3CCCN2CCOCC2)cc2ccccc21 | {
"plogp": {
"source": -2.29,
"target": -0.6,
"change": 1.69
},
"qed": {
"source": 0.51,
"target": 0.68,
"change": 0.17
},
"drd2": {
"source": 0.03,
"target": 0.37,
"change": 0.34
},
"bbbp": {
"source": 0.56,
"target": 0.91,
"change": 0.35
},
"mutagenici... | 0 | train | seen | CC(C)n1c(=O)c(C(=O)NC2CC3CCC(C2)N3CCCN2CCOCC2)cc2ccccc21 | bbbp+drd2+plogp |
mumoinstruct:train:1fc1aebf986098de | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cccc(OCC(O)CN2CCN(CCO)CC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your respon... | <SMILES> COc1cccc(OCC(O)CN2CCN(c3ccc(F)cc3)CC2)c1 </SMILES> | {"source_smiles": "COc1cccc(OCC(O)CN2CCN(CCO)CC2)c1", "properties": {"plogp": {"source": -0.74, "target": 0.97, "change": 1.71}, "qed": {"source": 0.71, "target": 0.82, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.39, "change": 0.39}, "bbbp": {"source": 0.59, "target": 0.88, "change": 0.29}, "mutagenicity": {"s... | bbbp+drd2+plogp | COc1cccc(OCC(O)CN2CCN(CCO)CC2)c1 | COc1cccc(OCC(O)CN2CCN(c3ccc(F)cc3)CC2)c1 | {
"plogp": {
"source": -0.74,
"target": 0.97,
"change": 1.71
},
"qed": {
"source": 0.71,
"target": 0.82,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0.39,
"change": 0.39
},
"bbbp": {
"source": 0.59,
"target": 0.88,
"change": 0.29
},
"mutagenicity"... | 0 | train | seen | COc1cccc(OCC(O)CN2CCN(c3ccc(F)cc3)CC2)c1 | bbbp+drd2+plogp |
mumoinstruct:train:b5e2cdfd85facabf | 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)c1cc2ccccc2cn1 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -19.38, "change": 2.22}, "qed": {"source": 0.34, "target": 0.51, "change": 0.17}, "drd2": {"source": 0.06, "target": 0.72, "change": 0.66}, "bbbp": {"source": 0.52, "target": 0.82, "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)c1cc2ccccc2cn1 | {
"plogp": {
"source": -21.6,
"target": -19.38,
"change": 2.22
},
"qed": {
"source": 0.34,
"target": 0.51,
"change": 0.17
},
"drd2": {
"source": 0.06,
"target": 0.72,
"change": 0.66
},
"bbbp": {
"source": 0.52,
"target": 0.82,
"change": 0.3
},
"mutagenic... | 0 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1cc2ccccc2cn1 | bbbp+drd2+plogp |
mumoinstruct:train:e68cc3f6d06d18ae | 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)N3CCN(CC4CC4)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": 1.06, "change": 1.35}, "qed": {"source": 0.59, "target": 0.56, "change": -0.03}, "drd2": {"source": 0.07, "target": 0.57, "change": 0.5}, "bbbp": {"source": 0.46, "target": 0.86, "change"... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CCC4(CNC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.29,
"target": 1.06,
"change": 1.35
},
"qed": {
"source": 0.59,
"target": 0.56,
"change": -0.03
},
"drd2": {
"source": 0.07,
"target": 0.57,
"change": 0.5
},
"bbbp": {
"source": 0.46,
"target": 0.86,
"change": 0.4
},
"mutagenicit... | 4 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:2c13dd228966b4c8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Cc1cccc(O)c1)NCc1ccc(N2CC[NH+](CC3CC3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized ... | <SMILES> O=C(Cc1cccc(O)c1)NCc1ccc(N2CCN(C3CC3)CC2)cc1 </SMILES> | {"source_smiles": "O=C(Cc1cccc(O)c1)NCc1ccc(N2CC[NH+](CC3CC3)CC2)cc1", "properties": {"plogp": {"source": -0.67, "target": 1.46, "change": 2.13}, "qed": {"source": 0.68, "target": 0.83, "change": 0.15}, "drd2": {"source": 0.01, "target": 0.22, "change": 0.21}, "bbbp": {"source": 0.4, "target": 0.91, "change": 0.51}, "m... | bbbp+drd2+plogp | O=C(Cc1cccc(O)c1)NCc1ccc(N2CC[NH+](CC3CC3)CC2)cc1 | O=C(Cc1cccc(O)c1)NCc1ccc(N2CCN(C3CC3)CC2)cc1 | {
"plogp": {
"source": -0.67,
"target": 1.46,
"change": 2.13
},
"qed": {
"source": 0.68,
"target": 0.83,
"change": 0.15
},
"drd2": {
"source": 0.01,
"target": 0.22,
"change": 0.21
},
"bbbp": {
"source": 0.4,
"target": 0.91,
"change": 0.51
},
"mutagenicit... | 4 | train | seen | O=C(Cc1cccc(O)c1)NCc1ccc(N2CCN(C3CC3)CC2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:f3747ad487ff290f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COCCNC(=O)c1cccc(OC2CCN(Cc3ccccc3OCCO)CC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)... | <SMILES> COCCNC(=O)c1cccc(OC2CCN(Cc3ccc(Cl)c(F)c3)CC2)c1 </SMILES> | {"source_smiles": "COCCNC(=O)c1cccc(OC2CCN(Cc3ccccc3OCCO)CC2)c1", "properties": {"plogp": {"source": 1.21, "target": 2.27, "change": 1.06}, "qed": {"source": 0.54, "target": 0.66, "change": 0.12}, "drd2": {"source": 0.06, "target": 0.81, "change": 0.75}, "bbbp": {"source": 0.73, "target": 0.97, "change": 0.24}, "mutage... | bbbp+drd2+plogp | COCCNC(=O)c1cccc(OC2CCN(Cc3ccccc3OCCO)CC2)c1 | COCCNC(=O)c1cccc(OC2CCN(Cc3ccc(Cl)c(F)c3)CC2)c1 | {
"plogp": {
"source": 1.21,
"target": 2.27,
"change": 1.06
},
"qed": {
"source": 0.54,
"target": 0.66,
"change": 0.12
},
"drd2": {
"source": 0.06,
"target": 0.81,
"change": 0.75
},
"bbbp": {
"source": 0.73,
"target": 0.97,
"change": 0.24
},
"mutagenicit... | 0 | train | seen | COCCNC(=O)c1cccc(OC2CCN(Cc3ccc(Cl)c(F)c3)CC2)c1 | bbbp+drd2+plogp |
mumoinstruct:train:63937d0f42fbd786 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(C(=O)NCC(=O)N2CCN(C)CC2)ccc1Nc1ncc2c(n1)-c1c(nn(C)c1-c1ccccc1Cl)CC2 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partitio... | <SMILES> COc1cc(C(=O)NC2CCN(CC3CC3)CC2)ccc1Nc1ncc2c(n1)-c1c(nn(C)c1-c1ccccc1Cl)CC2 </SMILES> | {"source_smiles": "COc1cc(C(=O)NCC(=O)N2CCN(C)CC2)ccc1Nc1ncc2c(n1)-c1c(nn(C)c1-c1ccccc1Cl)CC2", "properties": {"plogp": {"source": 1.07, "target": 2.51, "change": 1.44}, "qed": {"source": 0.33, "target": 0.27, "change": -0.06}, "drd2": {"source": 0.1, "target": 0.4, "change": 0.3}, "bbbp": {"source": 0.47, "target": 0.... | bbbp+drd2+plogp | COc1cc(C(=O)NCC(=O)N2CCN(C)CC2)ccc1Nc1ncc2c(n1)-c1c(nn(C)c1-c1ccccc1Cl)CC2 | COc1cc(C(=O)NC2CCN(CC3CC3)CC2)ccc1Nc1ncc2c(n1)-c1c(nn(C)c1-c1ccccc1Cl)CC2 | {
"plogp": {
"source": 1.07,
"target": 2.51,
"change": 1.44
},
"qed": {
"source": 0.33,
"target": 0.27,
"change": -0.06
},
"drd2": {
"source": 0.1,
"target": 0.4,
"change": 0.3
},
"bbbp": {
"source": 0.47,
"target": 0.8,
"change": 0.33
},
"mutagenicity":... | 1 | train | seen | COc1cc(C(=O)NC2CCN(CC3CC3)CC2)ccc1Nc1ncc2c(n1)-c1c(nn(C)c1-c1ccccc1Cl)CC2 | bbbp+drd2+plogp |
mumoinstruct:train:ba89d298c39c3576 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pen... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)F)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)c(Cl)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.45, "target": 1.21, "change": 1.66}, "qed": {"source": 0.59, "target": 0.53, "change": -0.06}, "drd2": {"source": 0.01, "target": 0.46, "change": 0.45}, "bbbp": {"source": 0.34, "target": 0.74, "change": ... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)F)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.45,
"target": 1.21,
"change": 1.66
},
"qed": {
"source": 0.59,
"target": 0.53,
"change": -0.06
},
"drd2": {
"source": 0.01,
"target": 0.46,
"change": 0.45
},
"bbbp": {
"source": 0.34,
"target": 0.74,
"change": 0.4
},
"mutagenici... | 0 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)F)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:609a1db729e10652 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1C(=O)CS(=O)(=O)c2cc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)ccc21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffici... | <SMILES> CN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)cc2F)CC1 </SMILES> | {"source_smiles": "CN1C(=O)CS(=O)(=O)c2cc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)ccc21", "properties": {"plogp": {"source": -1.79, "target": 0.16, "change": 1.95}, "qed": {"source": 0.59, "target": 0.66, "change": 0.07}, "drd2": {"source": 0.0, "target": 0.44, "change": 0.44}, "bbbp": {"source": 0.49, "target": 0.85, "cha... | bbbp+drd2+plogp | CN1C(=O)CS(=O)(=O)c2cc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)ccc21 | CN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)cc2F)CC1 | {
"plogp": {
"source": -1.79,
"target": 0.16,
"change": 1.95
},
"qed": {
"source": 0.59,
"target": 0.66,
"change": 0.07
},
"drd2": {
"source": 0,
"target": 0.44,
"change": 0.44
},
"bbbp": {
"source": 0.49,
"target": 0.85,
"change": 0.36
},
"mutagenicity"... | 1 | train | seen | CN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)cc2F)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:bbff897a613d3f92 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(C=Cc1ccc2c(c1)nc(CCc1ccccc1)n2CCO)NO </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
You... | <SMILES> O=C(C=Cc1ccc2c(c1)nc(CCc1ccccc1)n2C1CCN(Cc2ccccc2)CC1)NO </SMILES> | {"source_smiles": "O=C(C=Cc1ccc2c(c1)nc(CCc1ccccc1)n2CCO)NO", "properties": {"plogp": {"source": 0.97, "target": 2.79, "change": 1.82}, "qed": {"source": 0.35, "target": 0.21, "change": -0.14}, "drd2": {"source": 0.0, "target": 0.2, "change": 0.2}, "bbbp": {"source": 0.62, "target": 0.9, "change": 0.28}, "mutagenicity"... | bbbp+drd2+plogp | O=C(C=Cc1ccc2c(c1)nc(CCc1ccccc1)n2CCO)NO | O=C(C=Cc1ccc2c(c1)nc(CCc1ccccc1)n2C1CCN(Cc2ccccc2)CC1)NO | {
"plogp": {
"source": 0.97,
"target": 2.79,
"change": 1.82
},
"qed": {
"source": 0.35,
"target": 0.21,
"change": -0.14
},
"drd2": {
"source": 0,
"target": 0.2,
"change": 0.2
},
"bbbp": {
"source": 0.62,
"target": 0.9,
"change": 0.28
},
"mutagenicity": {... | 0 | train | seen | O=C(C=Cc1ccc2c(c1)nc(CCc1ccccc1)n2C1CCN(Cc2ccccc2)CC1)NO | bbbp+drd2+plogp |
mumoinstruct:train:e9341d29a805c633 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6[nH]c(=O)c(=O)n(Cc7cccnc7)c6c5)CC4)cccc3[nH]2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-wate... | <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6cccnc6c5)CC4)cccc3[nH]2)cc1 </SMILES> | {"source_smiles": "CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6[nH]c(=O)c(=O)n(Cc7cccnc7)c6c5)CC4)cccc3[nH]2)cc1", "properties": {"plogp": {"source": 2.39, "target": 3.65, "change": 1.26}, "qed": {"source": 0.25, "target": 0.33, "change": 0.08}, "drd2": {"source": 0.05, "target": 0.45, "change": 0.4}, "bbbp": {"source": 0.5, "t... | bbbp+drd2+plogp | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6[nH]c(=O)c(=O)n(Cc7cccnc7)c6c5)CC4)cccc3[nH]2)cc1 | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6cccnc6c5)CC4)cccc3[nH]2)cc1 | {
"plogp": {
"source": 2.39,
"target": 3.65,
"change": 1.26
},
"qed": {
"source": 0.25,
"target": 0.33,
"change": 0.08
},
"drd2": {
"source": 0.05,
"target": 0.45,
"change": 0.4
},
"bbbp": {
"source": 0.5,
"target": 0.79,
"change": 0.29
},
"mutagenicity"... | 1 | train | seen | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6cccnc6c5)CC4)cccc3[nH]2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:1b16d0fd1ec984b4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(C(CO)CO)N1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pe... | <SMILES> O=C1OC(COc2ccon2)CN1c1cc(F)c(C2=CCN(Cc3ccccc3)CC2)c(F)c1 </SMILES> | {"source_smiles": "O=C(C(CO)CO)N1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1", "properties": {"plogp": {"source": -1.28, "target": 1.34, "change": 2.62}, "qed": {"source": 0.58, "target": 0.5, "change": -0.08}, "drd2": {"source": 0.02, "target": 0.44, "change": 0.42}, "bbbp": {"source": 0.51, "target": 0.91, "change": ... | bbbp+drd2+plogp | O=C(C(CO)CO)N1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 | O=C1OC(COc2ccon2)CN1c1cc(F)c(C2=CCN(Cc3ccccc3)CC2)c(F)c1 | {
"plogp": {
"source": -1.28,
"target": 1.34,
"change": 2.62
},
"qed": {
"source": 0.58,
"target": 0.5,
"change": -0.08
},
"drd2": {
"source": 0.02,
"target": 0.44,
"change": 0.42
},
"bbbp": {
"source": 0.51,
"target": 0.91,
"change": 0.4
},
"mutagenicit... | 0 | train | seen | O=C1OC(COc2ccon2)CN1c1cc(F)c(C2=CCN(Cc3ccccc3)CC2)c(F)c1 | bbbp+drd2+plogp |
mumoinstruct:train:15974282bad70577 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(CC(=O)N1CCCN(C(=O)c2ccc(C(=O)O)o2)CC1)Cc1cc(F)c(F)cc1F </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pe... | <SMILES> NC(CC(=O)N1CCCN(Cc2ccccc2)CC1)Cc1cc(F)c(F)cc1F </SMILES> | {"source_smiles": "NC(CC(=O)N1CCCN(C(=O)c2ccc(C(=O)O)o2)CC1)Cc1cc(F)c(F)cc1F", "properties": {"plogp": {"source": -3.59, "target": -2.4, "change": 1.19}, "qed": {"source": 0.65, "target": 0.75, "change": 0.1}, "drd2": {"source": 0.01, "target": 0.66, "change": 0.65}, "bbbp": {"source": 0.66, "target": 0.98, "change": 0... | bbbp+drd2+plogp | NC(CC(=O)N1CCCN(C(=O)c2ccc(C(=O)O)o2)CC1)Cc1cc(F)c(F)cc1F | NC(CC(=O)N1CCCN(Cc2ccccc2)CC1)Cc1cc(F)c(F)cc1F | {
"plogp": {
"source": -3.59,
"target": -2.4,
"change": 1.19
},
"qed": {
"source": 0.65,
"target": 0.75,
"change": 0.1
},
"drd2": {
"source": 0.01,
"target": 0.66,
"change": 0.65
},
"bbbp": {
"source": 0.66,
"target": 0.98,
"change": 0.32
},
"mutagenicit... | 2 | train | seen | NC(CC(=O)N1CCCN(Cc2ccccc2)CC1)Cc1cc(F)c(F)cc1F | bbbp+drd2+plogp |
mumoinstruct:train:ba89d298c39c3576 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pen... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)c(Cl)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.45, "target": 1.27, "change": 1.72}, "qed": {"source": 0.59, "target": 0.57, "change": -0.02}, "drd2": {"source": 0.01, "target": 0.46, "change": 0.45}, "bbbp": {"source": 0.34, "target": 0.8, "change": 0... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.45,
"target": 1.27,
"change": 1.72
},
"qed": {
"source": 0.59,
"target": 0.57,
"change": -0.02
},
"drd2": {
"source": 0.01,
"target": 0.46,
"change": 0.45
},
"bbbp": {
"source": 0.34,
"target": 0.8,
"change": 0.46
},
"mutagenici... | 0 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:0e60f17a8fa37b8a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your resp... | <SMILES> CCCN(Cc1ccccc1)CC(O)(Cn1cncn1)c1ccc(F)cc1F </SMILES> | {"source_smiles": "OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F", "properties": {"plogp": {"source": -0.69, "target": 0.88, "change": 1.57}, "qed": {"source": 0.75, "target": 0.61, "change": -0.14}, "drd2": {"source": 0.01, "target": 0.3, "change": 0.29}, "bbbp": {"source": 0.67, "target": 0.9, "change": 0.23}, "mutagenicity": {... | bbbp+drd2+plogp | OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F | CCCN(Cc1ccccc1)CC(O)(Cn1cncn1)c1ccc(F)cc1F | {
"plogp": {
"source": -0.69,
"target": 0.88,
"change": 1.57
},
"qed": {
"source": 0.75,
"target": 0.61,
"change": -0.14
},
"drd2": {
"source": 0.01,
"target": 0.3,
"change": 0.29
},
"bbbp": {
"source": 0.67,
"target": 0.9,
"change": 0.23
},
"mutagenicit... | 0 | train | seen | CCCN(Cc1ccccc1)CC(O)(Cn1cncn1)c1ccc(F)cc1F | bbbp+drd2+plogp |
mumoinstruct:train:22ac224eaaeff595 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octano... | <SMILES> Oc1ccc2c3c1OC1c4[nH]ccc4CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "CC(=O)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -28.61, "target": -27.13, "change": 1.48}, "qed": {"source": 0.29, "target": 0.77, "change": 0.48}, "drd2": {"source": 0.03, "target": 0.99, "change": 0.96}, "bbbp": {"sourc... | bbbp+drd2+plogp | CC(=O)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1c4[nH]ccc4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -28.61,
"target": -27.13,
"change": 1.48
},
"qed": {
"source": 0.29,
"target": 0.77,
"change": 0.48
},
"drd2": {
"source": 0.03,
"target": 0.99,
"change": 0.96
},
"bbbp": {
"source": 0.53,
"target": 0.96,
"change": 0.43
},
"mutagen... | 1 | train | seen | Oc1ccc2c3c1OC1c4[nH]ccc4CC4(O)C(C2)N(CC2CC2)CCC314 | bbbp+drd2+plogp |
mumoinstruct:train:1eeaba6ec0f944ba | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)CCn1nc2c3c(c(NCCN(CCO)CCO)ccc31)C(=O)c1ccncc1-2 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penaliz... | <SMILES> CN(C)CCn1nc2c3c(c(NCCC#CCCN4CC4)ccc31)C(=O)c1ccncc1-2 </SMILES> | {"source_smiles": "CN(C)CCn1nc2c3c(c(NCCN(CCO)CCO)ccc31)C(=O)c1ccncc1-2", "properties": {"plogp": {"source": -18.28, "target": -17.14, "change": 1.14}, "qed": {"source": 0.32, "target": 0.26, "change": -0.06}, "drd2": {"source": 0.07, "target": 0.3, "change": 0.23}, "bbbp": {"source": 0.65, "target": 0.92, "change": 0.... | bbbp+drd2+plogp | CN(C)CCn1nc2c3c(c(NCCN(CCO)CCO)ccc31)C(=O)c1ccncc1-2 | CN(C)CCn1nc2c3c(c(NCCC#CCCN4CC4)ccc31)C(=O)c1ccncc1-2 | {
"plogp": {
"source": -18.28,
"target": -17.14,
"change": 1.14
},
"qed": {
"source": 0.32,
"target": 0.26,
"change": -0.06
},
"drd2": {
"source": 0.07,
"target": 0.3,
"change": 0.23
},
"bbbp": {
"source": 0.65,
"target": 0.92,
"change": 0.27
},
"mutagen... | 4 | train | seen | CN(C)CCn1nc2c3c(c(NCCC#CCCN4CC4)ccc31)C(=O)c1ccncc1-2 | bbbp+drd2+plogp |
mumoinstruct:train:8c1a4423c0cc87ef | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)C1CCN(C(=O)CCCOc2ccc3[nH]c4nc(O)nc-4cc3c2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalize... | <SMILES> O=C(CCCOc1ccc2[nH]c3nc(O)nc-3cc2c1)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1 </SMILES> | {"source_smiles": "O=C(O)C1CCN(C(=O)CCCOc2ccc3[nH]c4nc(O)nc-4cc3c2)CC1", "properties": {"plogp": {"source": 0.48, "target": 1.83, "change": 1.35}, "qed": {"source": 0.54, "target": 0.36, "change": -0.18}, "drd2": {"source": 0.01, "target": 0.22, "change": 0.21}, "bbbp": {"source": 0.51, "target": 0.73, "change": 0.22},... | bbbp+drd2+plogp | O=C(O)C1CCN(C(=O)CCCOc2ccc3[nH]c4nc(O)nc-4cc3c2)CC1 | O=C(CCCOc1ccc2[nH]c3nc(O)nc-3cc2c1)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1 | {
"plogp": {
"source": 0.48,
"target": 1.83,
"change": 1.35
},
"qed": {
"source": 0.54,
"target": 0.36,
"change": -0.18
},
"drd2": {
"source": 0.01,
"target": 0.22,
"change": 0.21
},
"bbbp": {
"source": 0.51,
"target": 0.73,
"change": 0.22
},
"mutagenici... | 2 | train | seen | O=C(CCCOc1ccc2[nH]c3nc(O)nc-3cc2c1)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:bfbcc6101fa6344d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N=C(N)N1CCc2ccc(OCC3CCNCC3)cc2C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your respon... | <SMILES> N=C(N)N1CCc2ccc(OCC3CCN(Cc4ccccc4N)CC3)cc2C1 </SMILES> | {"source_smiles": "N=C(N)N1CCc2ccc(OCC3CCNCC3)cc2C1", "properties": {"plogp": {"source": 0.06, "target": 1.15, "change": 1.09}, "qed": {"source": 0.58, "target": 0.41, "change": -0.17}, "drd2": {"source": 0.06, "target": 0.47, "change": 0.41}, "bbbp": {"source": 0.65, "target": 0.91, "change": 0.26}, "mutagenicity": {"... | bbbp+drd2+plogp | N=C(N)N1CCc2ccc(OCC3CCNCC3)cc2C1 | N=C(N)N1CCc2ccc(OCC3CCN(Cc4ccccc4N)CC3)cc2C1 | {
"plogp": {
"source": 0.06,
"target": 1.15,
"change": 1.09
},
"qed": {
"source": 0.58,
"target": 0.41,
"change": -0.17
},
"drd2": {
"source": 0.06,
"target": 0.47,
"change": 0.41
},
"bbbp": {
"source": 0.65,
"target": 0.91,
"change": 0.26
},
"mutagenici... | 1 | train | seen | N=C(N)N1CCc2ccc(OCC3CCN(Cc4ccccc4N)CC3)cc2C1 | bbbp+drd2+plogp |
mumoinstruct:train:44f89e3acf6dde05 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coef... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.37, "target": 0.9, "change": 1.27}, "qed": {"source": 0.42, "target": 0.59, "change": 0.17}, "drd2": {"source": 0.1, "target": 0.46, "change": 0.36}, "bbbp": {"source": 0.54, "target": 0.83, "... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.37,
"target": 0.9,
"change": 1.27
},
"qed": {
"source": 0.42,
"target": 0.59,
"change": 0.17
},
"drd2": {
"source": 0.1,
"target": 0.46,
"change": 0.36
},
"bbbp": {
"source": 0.54,
"target": 0.83,
"change": 0.29
},
"mutagenicity... | 4 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:9fd7d0f585543912 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOc1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccc(C(=O)OC)cc3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penal... | <SMILES> CCOc1ccc(NC(=O)CN2CCN(C3c4ccccc4-c4ccccc43)CC2)cc1 </SMILES> | {"source_smiles": "CCOc1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccc(C(=O)OC)cc3)CC2)cc1", "properties": {"plogp": {"source": 1.26, "target": 2.69, "change": 1.43}, "qed": {"source": 0.56, "target": 0.63, "change": 0.07}, "drd2": {"source": 0.0, "target": 0.33, "change": 0.33}, "bbbp": {"source": 0.69, "target": 0.96, "change": 0.27}... | bbbp+drd2+plogp | CCOc1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccc(C(=O)OC)cc3)CC2)cc1 | CCOc1ccc(NC(=O)CN2CCN(C3c4ccccc4-c4ccccc43)CC2)cc1 | {
"plogp": {
"source": 1.26,
"target": 2.69,
"change": 1.43
},
"qed": {
"source": 0.56,
"target": 0.63,
"change": 0.07
},
"drd2": {
"source": 0,
"target": 0.33,
"change": 0.33
},
"bbbp": {
"source": 0.69,
"target": 0.96,
"change": 0.27
},
"mutagenicity":... | 1 | train | seen | CCOc1ccc(NC(=O)CN2CCN(C3c4ccccc4-c4ccccc43)CC2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:ee40173286c37584 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(N)C3)cc21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
... | <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(N)C3)cc21", "properties": {"plogp": {"source": -0.38, "target": 1.67, "change": 2.05}, "qed": {"source": 0.89, "target": 0.7, "change": -0.19}, "drd2": {"source": 0.01, "target": 0.68, "change": 0.67}, "bbbp": {"source": 0.36, "target": 0.56, "change": 0.2}, "mutagen... | bbbp+drd2+plogp | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(N)C3)cc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | {
"plogp": {
"source": -0.38,
"target": 1.67,
"change": 2.05
},
"qed": {
"source": 0.89,
"target": 0.7,
"change": -0.19
},
"drd2": {
"source": 0.01,
"target": 0.68,
"change": 0.67
},
"bbbp": {
"source": 0.36,
"target": 0.56,
"change": 0.2
},
"mutagenicit... | 0 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | bbbp+drd2+plogp |
mumoinstruct:train:69a68e8f54e7b933 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OC1CCN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your ... | <SMILES> c1ccc(COC2CCN(CCc3c[nH]c4ccc(-n5cnnc5)cc34)C2)cc1 </SMILES> | {"source_smiles": "OC1CCN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1", "properties": {"plogp": {"source": -0.59, "target": 1.05, "change": 1.64}, "qed": {"source": 0.76, "target": 0.53, "change": -0.23}, "drd2": {"source": 0.18, "target": 0.45, "change": 0.27}, "bbbp": {"source": 0.52, "target": 0.87, "change": 0.35}, "mutagenici... | bbbp+drd2+plogp | OC1CCN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1 | c1ccc(COC2CCN(CCc3c[nH]c4ccc(-n5cnnc5)cc34)C2)cc1 | {
"plogp": {
"source": -0.59,
"target": 1.05,
"change": 1.64
},
"qed": {
"source": 0.76,
"target": 0.53,
"change": -0.23
},
"drd2": {
"source": 0.18,
"target": 0.45,
"change": 0.27
},
"bbbp": {
"source": 0.52,
"target": 0.87,
"change": 0.35
},
"mutagenic... | 4 | train | seen | c1ccc(COC2CCN(CCc3c[nH]c4ccc(-n5cnnc5)cc34)C2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:d9dd52d66590af46 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)CCN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
You... | <SMILES> O=C(CCN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1)c1cccc(F)c1 </SMILES> | {"source_smiles": "O=C(O)CCN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1", "properties": {"plogp": {"source": 1.68, "target": 2.84, "change": 1.16}, "qed": {"source": 0.74, "target": 0.42, "change": -0.32}, "drd2": {"source": 0.01, "target": 0.67, "change": 0.66}, "bbbp": {"source": 0.71, "target": 0.96, "change": 0.25}, "mutagenic... | bbbp+drd2+plogp | O=C(O)CCN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1 | O=C(CCN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1)c1cccc(F)c1 | {
"plogp": {
"source": 1.68,
"target": 2.84,
"change": 1.16
},
"qed": {
"source": 0.74,
"target": 0.42,
"change": -0.32
},
"drd2": {
"source": 0.01,
"target": 0.67,
"change": 0.66
},
"bbbp": {
"source": 0.71,
"target": 0.96,
"change": 0.25
},
"mutagenici... | 4 | train | seen | O=C(CCN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1)c1cccc(F)c1 | bbbp+drd2+plogp |
mumoinstruct:train:541f916082fa6b5b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCOC4(CCNCC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficien... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCOC4(CCNCC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.27, "target": 1.06, "change": 1.33}, "qed": {"source": 0.53, "target": 0.56, "change": 0.03}, "drd2": {"source": 0.07, "target": 0.57, "change": 0.5}, "bbbp": {"source": 0.51, "target": 0.86, "chang... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CCOC4(CCNCC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.27,
"target": 1.06,
"change": 1.33
},
"qed": {
"source": 0.53,
"target": 0.56,
"change": 0.03
},
"drd2": {
"source": 0.07,
"target": 0.57,
"change": 0.5
},
"bbbp": {
"source": 0.51,
"target": 0.86,
"change": 0.35
},
"mutagenicit... | 2 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:0c78f9e84e11dc84 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NCC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CCO1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized log... | <SMILES> CC(C)(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 </SMILES> | {"source_smiles": "NCC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CCO1", "properties": {"plogp": {"source": -0.63, "target": 1.2, "change": 1.83}, "qed": {"source": 0.85, "target": 0.88, "change": 0.03}, "drd2": {"source": 0.01, "target": 0.24, "change": 0.23}, "bbbp": {"source": 0.4, "target": 0.7, "change": 0.3}, "mutagen... | bbbp+drd2+plogp | NCC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CCO1 | CC(C)(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | {
"plogp": {
"source": -0.63,
"target": 1.2,
"change": 1.83
},
"qed": {
"source": 0.85,
"target": 0.88,
"change": 0.03
},
"drd2": {
"source": 0.01,
"target": 0.24,
"change": 0.23
},
"bbbp": {
"source": 0.4,
"target": 0.7,
"change": 0.3
},
"mutagenicity":... | 1 | train | seen | CC(C)(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:309749b94ee64968 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OCCN1CCN(Cc2cc(Cl)c3cccnc3c2O)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your respo... | <SMILES> CCOc1ccccc1N1CCN(Cc2cc(Cl)c3cccnc3c2O)CC1 </SMILES> | {"source_smiles": "OCCN1CCN(Cc2cc(Cl)c3cccnc3c2O)CC1", "properties": {"plogp": {"source": 0.59, "target": 2.45, "change": 1.86}, "qed": {"source": 0.9, "target": 0.69, "change": -0.21}, "drd2": {"source": 0.01, "target": 0.84, "change": 0.83}, "bbbp": {"source": 0.68, "target": 0.93, "change": 0.25}, "mutagenicity": {"... | bbbp+drd2+plogp | OCCN1CCN(Cc2cc(Cl)c3cccnc3c2O)CC1 | CCOc1ccccc1N1CCN(Cc2cc(Cl)c3cccnc3c2O)CC1 | {
"plogp": {
"source": 0.59,
"target": 2.45,
"change": 1.86
},
"qed": {
"source": 0.9,
"target": 0.69,
"change": -0.21
},
"drd2": {
"source": 0.01,
"target": 0.84,
"change": 0.83
},
"bbbp": {
"source": 0.68,
"target": 0.93,
"change": 0.25
},
"mutagenicit... | 0 | train | seen | CCOc1ccccc1N1CCN(Cc2cc(Cl)c3cccnc3c2O)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:e3ffce717e31db87 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1cnc(-c2ccnc(Nc3cc(Cl)c4[nH]c(C(=O)N5CC[S+]([O-])CC5)cc4c3)n2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffi... | <SMILES> Cn1cnc(-c2ccnc(Nc3cc(Cl)c4[nH]c(C(=O)NC5CCC(N6CCOCC6)CC5)cc4c3)n2)c1 </SMILES> | {"source_smiles": "Cn1cnc(-c2ccnc(Nc3cc(Cl)c4[nH]c(C(=O)N5CC[S+]([O-])CC5)cc4c3)n2)c1", "properties": {"plogp": {"source": -0.06, "target": 1.35, "change": 1.41}, "qed": {"source": 0.44, "target": 0.34, "change": -0.1}, "drd2": {"source": 0.01, "target": 0.22, "change": 0.21}, "bbbp": {"source": 0.27, "target": 0.48, "... | bbbp+drd2+plogp | Cn1cnc(-c2ccnc(Nc3cc(Cl)c4[nH]c(C(=O)N5CC[S+]([O-])CC5)cc4c3)n2)c1 | Cn1cnc(-c2ccnc(Nc3cc(Cl)c4[nH]c(C(=O)NC5CCC(N6CCOCC6)CC5)cc4c3)n2)c1 | {
"plogp": {
"source": -0.06,
"target": 1.35,
"change": 1.41
},
"qed": {
"source": 0.44,
"target": 0.34,
"change": -0.1
},
"drd2": {
"source": 0.01,
"target": 0.22,
"change": 0.21
},
"bbbp": {
"source": 0.27,
"target": 0.48,
"change": 0.21
},
"mutagenici... | 1 | train | seen | Cn1cnc(-c2ccnc(Nc3cc(Cl)c4[nH]c(C(=O)NC5CCC(N6CCOCC6)CC5)cc4c3)n2)c1 | bbbp+drd2+plogp |
mumoinstruct:train:55bc435d16d17495 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CC(O)C(CO)C4)n3)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (... | <SMILES> CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(F)C4)n3)cc2)CC1 </SMILES> | {"source_smiles": "CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CC(O)C(CO)C4)n3)cc2)CC1", "properties": {"plogp": {"source": -1.67, "target": -0.0, "change": 1.67}, "qed": {"source": 0.59, "target": 0.65, "change": 0.06}, "drd2": {"source": 0.07, "target": 0.34, "change": 0.27}, "bbbp": {"source": 0.24, "target": 0.81, "change"... | bbbp+drd2+plogp | CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CC(O)C(CO)C4)n3)cc2)CC1 | CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(F)C4)n3)cc2)CC1 | {
"plogp": {
"source": -1.67,
"target": 0,
"change": 1.67
},
"qed": {
"source": 0.59,
"target": 0.65,
"change": 0.06
},
"drd2": {
"source": 0.07,
"target": 0.34,
"change": 0.27
},
"bbbp": {
"source": 0.24,
"target": 0.81,
"change": 0.57
},
"mutagenicity"... | 1 | train | seen | CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(F)C4)n3)cc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:784155df35e85180 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CCOCCO)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCN(CCOCCO)CC3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.01, "target": 1.06, "change": 1.07}, "qed": {"source": 0.34, "target": 0.56, "change": 0.22}, "drd2": {"source": 0.31, "target": 0.57, "change": 0.26}, "bbbp": {"source": 0.45, "target": 0.86, "chang... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CCN(CCOCCO)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.01,
"target": 1.06,
"change": 1.07
},
"qed": {
"source": 0.34,
"target": 0.56,
"change": 0.22
},
"drd2": {
"source": 0.31,
"target": 0.57,
"change": 0.26
},
"bbbp": {
"source": 0.45,
"target": 0.86,
"change": 0.41
},
"mutagenici... | 1 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:0d76e324f53ad009 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#CC(CCCN1CCC(C(=O)O)CC1)(c1ccccc1)c1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
... | <SMILES> N#CC(CCCN1CCC(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1 </SMILES> | {"source_smiles": "N#CC(CCCN1CCC(C(=O)O)CC1)(c1ccccc1)c1ccccc1", "properties": {"plogp": {"source": 2.24, "target": 4.1, "change": 1.86}, "qed": {"source": 0.81, "target": 0.41, "change": -0.4}, "drd2": {"source": 0.29, "target": 0.83, "change": 0.54}, "bbbp": {"source": 0.58, "target": 0.88, "change": 0.3}, "mutagenic... | bbbp+drd2+plogp | N#CC(CCCN1CCC(C(=O)O)CC1)(c1ccccc1)c1ccccc1 | N#CC(CCCN1CCC(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1 | {
"plogp": {
"source": 2.24,
"target": 4.1,
"change": 1.86
},
"qed": {
"source": 0.81,
"target": 0.41,
"change": -0.4
},
"drd2": {
"source": 0.29,
"target": 0.83,
"change": 0.54
},
"bbbp": {
"source": 0.58,
"target": 0.88,
"change": 0.3
},
"mutagenicity"... | 0 | train | seen | N#CC(CCCN1CCC(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1 | bbbp+drd2+plogp |
mumoinstruct:train:41da3fde265b9cb4 | 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(CC(N)=O)C(=O)O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient... | <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN </SMILES> | {"source_smiles": "Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(CC(N)=O)C(=O)O", "properties": {"plogp": {"source": -1.93, "target": -0.6, "change": 1.33}, "qed": {"source": 0.36, "target": 0.78, "change": 0.42}, "drd2": {"source": 0.01, "target": 0.37, "change": 0.36}, "bbbp": {"source": 0.26, "target": 0.69, "chang... | bbbp+drd2+plogp | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(CC(N)=O)C(=O)O | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN | {
"plogp": {
"source": -1.93,
"target": -0.6,
"change": 1.33
},
"qed": {
"source": 0.36,
"target": 0.78,
"change": 0.42
},
"drd2": {
"source": 0.01,
"target": 0.37,
"change": 0.36
},
"bbbp": {
"source": 0.26,
"target": 0.69,
"change": 0.43
},
"mutagenici... | 2 | train | seen | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN | bbbp+drd2+plogp |
mumoinstruct:train:17498f5767aca76d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(NC4CCC(CN5CCC(O)C5)CC4)c3c2)cc(Cl)c1O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coef... | <SMILES> COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(NC4CCC(N5CCC(F)(F)C5)CC4)c3c2)cc(Cl)c1O </SMILES> | {"source_smiles": "COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(NC4CCC(CN5CCC(O)C5)CC4)c3c2)cc(Cl)c1O", "properties": {"plogp": {"source": 2.29, "target": 3.33, "change": 1.04}, "qed": {"source": 0.3, "target": 0.31, "change": 0.01}, "drd2": {"source": 0.27, "target": 0.48, "change": 0.21}, "bbbp": {"source": 0.6, "target": 0.85, "c... | bbbp+drd2+plogp | COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(NC4CCC(CN5CCC(O)C5)CC4)c3c2)cc(Cl)c1O | COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(NC4CCC(N5CCC(F)(F)C5)CC4)c3c2)cc(Cl)c1O | {
"plogp": {
"source": 2.29,
"target": 3.33,
"change": 1.04
},
"qed": {
"source": 0.3,
"target": 0.31,
"change": 0.01
},
"drd2": {
"source": 0.27,
"target": 0.48,
"change": 0.21
},
"bbbp": {
"source": 0.6,
"target": 0.85,
"change": 0.25
},
"mutagenicity"... | 2 | train | seen | COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(NC4CCC(N5CCC(F)(F)C5)CC4)c3c2)cc(Cl)c1O | bbbp+drd2+plogp |
mumoinstruct:train:a7303068cdebdc2e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2c(Nc3cc(OC)c(OC)c(OC)c3)c(C#N)cnc2cc1OCCCN1CCN(C)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (... | <SMILES> COc1cc2c(Nc3ccc(Cl)cc3Cl)c(C#N)cnc2cc1OCCCN1CCN(C)CC1 </SMILES> | {"source_smiles": "COc1cc2c(Nc3cc(OC)c(OC)c(OC)c3)c(C#N)cnc2cc1OCCCN1CCN(C)CC1", "properties": {"plogp": {"source": 1.69, "target": 2.72, "change": 1.03}, "qed": {"source": 0.37, "target": 0.43, "change": 0.06}, "drd2": {"source": 0.04, "target": 0.7, "change": 0.66}, "bbbp": {"source": 0.63, "target": 0.88, "change": ... | bbbp+drd2+plogp | COc1cc2c(Nc3cc(OC)c(OC)c(OC)c3)c(C#N)cnc2cc1OCCCN1CCN(C)CC1 | COc1cc2c(Nc3ccc(Cl)cc3Cl)c(C#N)cnc2cc1OCCCN1CCN(C)CC1 | {
"plogp": {
"source": 1.69,
"target": 2.72,
"change": 1.03
},
"qed": {
"source": 0.37,
"target": 0.43,
"change": 0.06
},
"drd2": {
"source": 0.04,
"target": 0.7,
"change": 0.66
},
"bbbp": {
"source": 0.63,
"target": 0.88,
"change": 0.25
},
"mutagenicity... | 5 | train | seen | COc1cc2c(Nc3ccc(Cl)cc3Cl)c(C#N)cnc2cc1OCCCN1CCN(C)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:172ff847b7479c44 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCCNC(CC[NH+]1CCC(O)C1)c1cc(F)cc(F)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your r... | <SMILES> CCCNC(CC[NH+]1CCC(Oc2ccccc2)C1)c1cc(F)cc(F)c1 </SMILES> | {"source_smiles": "CCCNC(CC[NH+]1CCC(O)C1)c1cc(F)cc(F)c1", "properties": {"plogp": {"source": -2.64, "target": -0.72, "change": 1.92}, "qed": {"source": 0.7, "target": 0.7, "change": 0.0}, "drd2": {"source": 0.09, "target": 0.48, "change": 0.39}, "bbbp": {"source": 0.33, "target": 0.66, "change": 0.33}, "mutagenicity":... | bbbp+drd2+plogp | CCCNC(CC[NH+]1CCC(O)C1)c1cc(F)cc(F)c1 | CCCNC(CC[NH+]1CCC(Oc2ccccc2)C1)c1cc(F)cc(F)c1 | {
"plogp": {
"source": -2.64,
"target": -0.72,
"change": 1.92
},
"qed": {
"source": 0.7,
"target": 0.7,
"change": 0
},
"drd2": {
"source": 0.09,
"target": 0.48,
"change": 0.39
},
"bbbp": {
"source": 0.33,
"target": 0.66,
"change": 0.33
},
"mutagenicity":... | 1 | train | seen | CCCNC(CC[NH+]1CCC(Oc2ccccc2)C1)c1cc(F)cc(F)c1 | bbbp+drd2+plogp |
mumoinstruct:train:d4a4a4fa9b5e9ef6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2nc3cc(Cl)ccc3c(NCCCNCCCNCCn3cnc4c(N)ncnc43)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pena... | <SMILES> COc1ccc2nc3cc(Cl)ccc3c(NCCCNCCCl)c2c1 </SMILES> | {"source_smiles": "COc1ccc2nc3cc(Cl)ccc3c(NCCCNCCCNCCn3cnc4c(N)ncnc43)c2c1", "properties": {"plogp": {"source": 1.43, "target": 2.59, "change": 1.16}, "qed": {"source": 0.13, "target": 0.34, "change": 0.21}, "drd2": {"source": 0.04, "target": 0.38, "change": 0.34}, "bbbp": {"source": 0.62, "target": 0.93, "change": 0.3... | bbbp+drd2+plogp | COc1ccc2nc3cc(Cl)ccc3c(NCCCNCCCNCCn3cnc4c(N)ncnc43)c2c1 | COc1ccc2nc3cc(Cl)ccc3c(NCCCNCCCl)c2c1 | {
"plogp": {
"source": 1.43,
"target": 2.59,
"change": 1.16
},
"qed": {
"source": 0.13,
"target": 0.34,
"change": 0.21
},
"drd2": {
"source": 0.04,
"target": 0.38,
"change": 0.34
},
"bbbp": {
"source": 0.62,
"target": 0.93,
"change": 0.31
},
"mutagenicit... | 2 | train | seen | COc1ccc2nc3cc(Cl)ccc3c(NCCCNCCCl)c2c1 | bbbp+drd2+plogp |
mumoinstruct:train:9b2bf484e8ba47d3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN5CCS(=O)(=O)CC5)cn4)ccc23)c(Cl)cc1Cl </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coef... | <SMILES> COc1cc(Nc2c(C#N)cnc3cc(-c4cccc(CN5CCN(C)CC5)c4)ccc23)c(Cl)cc1Cl </SMILES> | {"source_smiles": "COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN5CCS(=O)(=O)CC5)cn4)ccc23)c(Cl)cc1Cl", "properties": {"plogp": {"source": 2.48, "target": 3.63, "change": 1.15}, "qed": {"source": 0.33, "target": 0.3, "change": -0.03}, "drd2": {"source": 0.05, "target": 0.34, "change": 0.29}, "bbbp": {"source": 0.56, "target": 0.77, ... | bbbp+drd2+plogp | COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN5CCS(=O)(=O)CC5)cn4)ccc23)c(Cl)cc1Cl | COc1cc(Nc2c(C#N)cnc3cc(-c4cccc(CN5CCN(C)CC5)c4)ccc23)c(Cl)cc1Cl | {
"plogp": {
"source": 2.48,
"target": 3.63,
"change": 1.15
},
"qed": {
"source": 0.33,
"target": 0.3,
"change": -0.03
},
"drd2": {
"source": 0.05,
"target": 0.34,
"change": 0.29
},
"bbbp": {
"source": 0.56,
"target": 0.77,
"change": 0.21
},
"mutagenicit... | 2 | train | seen | COc1cc(Nc2c(C#N)cnc3cc(-c4cccc(CN5CCN(C)CC5)c4)ccc23)c(Cl)cc1Cl | bbbp+drd2+plogp |
mumoinstruct:train:91518b118fb556c3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1nc2cc(-n3ncc(C(=O)c4cc5cc6c(cc5[nH]4)OCCO6)c3N)ccc2[nH]1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (... | <SMILES> Cc1nc2cc(-n3ncc(C(=O)c4cc5cc(C6CCN(C(C)C)CC6)c(C(F)(F)F)cc5[nH]4)c3N)ccc2[nH]1 </SMILES> | {"source_smiles": "Cc1nc2cc(-n3ncc(C(=O)c4cc5cc6c(cc5[nH]4)OCCO6)c3N)ccc2[nH]1", "properties": {"plogp": {"source": 0.86, "target": 2.49, "change": 1.63}, "qed": {"source": 0.39, "target": 0.23, "change": -0.16}, "drd2": {"source": 0.01, "target": 0.28, "change": 0.27}, "bbbp": {"source": 0.31, "target": 0.68, "change"... | bbbp+drd2+plogp | Cc1nc2cc(-n3ncc(C(=O)c4cc5cc6c(cc5[nH]4)OCCO6)c3N)ccc2[nH]1 | Cc1nc2cc(-n3ncc(C(=O)c4cc5cc(C6CCN(C(C)C)CC6)c(C(F)(F)F)cc5[nH]4)c3N)ccc2[nH]1 | {
"plogp": {
"source": 0.86,
"target": 2.49,
"change": 1.63
},
"qed": {
"source": 0.39,
"target": 0.23,
"change": -0.16
},
"drd2": {
"source": 0.01,
"target": 0.28,
"change": 0.27
},
"bbbp": {
"source": 0.31,
"target": 0.68,
"change": 0.37
},
"mutagenici... | 0 | train | seen | Cc1nc2cc(-n3ncc(C(=O)c4cc5cc(C6CCN(C(C)C)CC6)c(C(F)(F)F)cc5[nH]4)c3N)ccc2[nH]1 | bbbp+drd2+plogp |
mumoinstruct:train:3eb2a1e9eb5310fb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(C=Cc1ccc(CN(CCc2c[nH]c3ccccc23)C(CO)CO)cc1)NO </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized ... | <SMILES> CCCN(CCc1c[nH]c2ccccc12)Cc1ccc(C=CC(=O)NO)cc1 </SMILES> | {"source_smiles": "O=C(C=Cc1ccc(CN(CCc2c[nH]c3ccccc23)C(CO)CO)cc1)NO", "properties": {"plogp": {"source": 0.44, "target": 2.21, "change": 1.77}, "qed": {"source": 0.2, "target": 0.3, "change": 0.1}, "drd2": {"source": 0.06, "target": 0.73, "change": 0.67}, "bbbp": {"source": 0.66, "target": 0.96, "change": 0.3}, "mutag... | bbbp+drd2+plogp | O=C(C=Cc1ccc(CN(CCc2c[nH]c3ccccc23)C(CO)CO)cc1)NO | CCCN(CCc1c[nH]c2ccccc12)Cc1ccc(C=CC(=O)NO)cc1 | {
"plogp": {
"source": 0.44,
"target": 2.21,
"change": 1.77
},
"qed": {
"source": 0.2,
"target": 0.3,
"change": 0.1
},
"drd2": {
"source": 0.06,
"target": 0.73,
"change": 0.67
},
"bbbp": {
"source": 0.66,
"target": 0.96,
"change": 0.3
},
"mutagenicity": ... | 5 | train | seen | CCCN(CCc1c[nH]c2ccccc12)Cc1ccc(C=CC(=O)NO)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:e1310fe7b90cedb3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(N2CCCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)c4c(ncn4C)n3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient... | <SMILES> Cc1ccc(C(C)(C)C)cc1Nc1nc(N2CCN(CC3CCOCC3)CC2)nc2ncn(C)c12 </SMILES> | {"source_smiles": "COc1ccc(N2CCCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)c4c(ncn4C)n3)CC2)cc1", "properties": {"plogp": {"source": -0.77, "target": 1.7, "change": 2.47}, "qed": {"source": 0.39, "target": 0.59, "change": 0.2}, "drd2": {"source": 0.01, "target": 0.37, "change": 0.36}, "bbbp": {"source": 0.45, "target": 0.9, "change":... | bbbp+drd2+plogp | COc1ccc(N2CCCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)c4c(ncn4C)n3)CC2)cc1 | Cc1ccc(C(C)(C)C)cc1Nc1nc(N2CCN(CC3CCOCC3)CC2)nc2ncn(C)c12 | {
"plogp": {
"source": -0.77,
"target": 1.7,
"change": 2.47
},
"qed": {
"source": 0.39,
"target": 0.59,
"change": 0.2
},
"drd2": {
"source": 0.01,
"target": 0.37,
"change": 0.36
},
"bbbp": {
"source": 0.45,
"target": 0.9,
"change": 0.45
},
"mutagenicity"... | 1 | train | seen | Cc1ccc(C(C)(C)C)cc1Nc1nc(N2CCN(CC3CCOCC3)CC2)nc2ncn(C)c12 | bbbp+drd2+plogp |
mumoinstruct:train:ef1489a49f5143b6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC(c2cc3c(-c4nc(NCc5ccc(S(N)(=O)=O)cc5)ccc4Cl)ccnc3[nH]2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffici... | <SMILES> CN1CCC(c2cc3c(-c4nc(NCc5ccccc5)ccc4Cl)ccnc3[nH]2)CC1 </SMILES> | {"source_smiles": "CN1CCC(c2cc3c(-c4nc(NCc5ccc(S(N)(=O)=O)cc5)ccc4Cl)ccnc3[nH]2)CC1", "properties": {"plogp": {"source": 1.77, "target": 2.92, "change": 1.15}, "qed": {"source": 0.35, "target": 0.43, "change": 0.08}, "drd2": {"source": 0.43, "target": 0.8, "change": 0.37}, "bbbp": {"source": 0.65, "target": 0.9, "chang... | bbbp+drd2+plogp | CN1CCC(c2cc3c(-c4nc(NCc5ccc(S(N)(=O)=O)cc5)ccc4Cl)ccnc3[nH]2)CC1 | CN1CCC(c2cc3c(-c4nc(NCc5ccccc5)ccc4Cl)ccnc3[nH]2)CC1 | {
"plogp": {
"source": 1.77,
"target": 2.92,
"change": 1.15
},
"qed": {
"source": 0.35,
"target": 0.43,
"change": 0.08
},
"drd2": {
"source": 0.43,
"target": 0.8,
"change": 0.37
},
"bbbp": {
"source": 0.65,
"target": 0.9,
"change": 0.25
},
"mutagenicity"... | 2 | train | seen | CN1CCC(c2cc3c(-c4nc(NCc5ccccc5)ccc4Cl)ccnc3[nH]2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:0890a7c7b1264fb9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)CCCOc1ccc(CN2CCC(NC(=O)c3ccc(C#N)cc3)C2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized l... | <SMILES> CN(C)CCCOc1ccc(CN2CCC(NC(=O)c3ccc(Cl)c(Cl)c3)C2)cc1 </SMILES> | {"source_smiles": "CN(C)CCCOc1ccc(CN2CCC(NC(=O)c3ccc(C#N)cc3)C2)cc1", "properties": {"plogp": {"source": 1.08, "target": 2.12, "change": 1.04}, "qed": {"source": 0.65, "target": 0.58, "change": -0.07}, "drd2": {"source": 0.33, "target": 0.98, "change": 0.65}, "bbbp": {"source": 0.62, "target": 0.84, "change": 0.22}, "m... | bbbp+drd2+plogp | CN(C)CCCOc1ccc(CN2CCC(NC(=O)c3ccc(C#N)cc3)C2)cc1 | CN(C)CCCOc1ccc(CN2CCC(NC(=O)c3ccc(Cl)c(Cl)c3)C2)cc1 | {
"plogp": {
"source": 1.08,
"target": 2.12,
"change": 1.04
},
"qed": {
"source": 0.65,
"target": 0.58,
"change": -0.07
},
"drd2": {
"source": 0.33,
"target": 0.98,
"change": 0.65
},
"bbbp": {
"source": 0.62,
"target": 0.84,
"change": 0.22
},
"mutagenici... | 1 | train | seen | CN(C)CCCOc1ccc(CN2CCC(NC(=O)c3ccc(Cl)c(Cl)c3)C2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:1f4dbbb381c20247 | 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(CCCF)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": 1.79, "change": 1.59}, "qed": {"source": 0.27, "target": 0.22, "change": -0.05}, "drd2": {"source": 0.03, "target": 0.93, "change": 0.9}, "bbbp": {"source": 0.18, "target": ... | 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(CCCF)CC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 | {
"plogp": {
"source": 0.2,
"target": 1.79,
"change": 1.59
},
"qed": {
"source": 0.27,
"target": 0.22,
"change": -0.05
},
"drd2": {
"source": 0.03,
"target": 0.93,
"change": 0.9
},
"bbbp": {
"source": 0.18,
"target": 0.67,
"change": 0.49
},
"mutagenicity... | 5 | train | seen | Cc1cc(C2CCN(CCCF)CC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 | bbbp+drd2+plogp |
mumoinstruct:train:7fb38e5a9f08c777 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+]1CCN(CCCn2c(=S)[nH]c3ccccc3c2=O)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Yo... | <SMILES> O=c1c2ccccc2[nH]c(=S)n1CCCN1CCN(c2ccccc2F)CC1 </SMILES> | {"source_smiles": "C[NH+]1CCN(CCCn2c(=S)[nH]c3ccccc3c2=O)CC1", "properties": {"plogp": {"source": -1.66, "target": 1.91, "change": 3.57}, "qed": {"source": 0.8, "target": 0.67, "change": -0.13}, "drd2": {"source": 0.01, "target": 0.71, "change": 0.7}, "bbbp": {"source": 0.68, "target": 0.97, "change": 0.29}, "mutagenic... | bbbp+drd2+plogp | C[NH+]1CCN(CCCn2c(=S)[nH]c3ccccc3c2=O)CC1 | O=c1c2ccccc2[nH]c(=S)n1CCCN1CCN(c2ccccc2F)CC1 | {
"plogp": {
"source": -1.66,
"target": 1.91,
"change": 3.57
},
"qed": {
"source": 0.8,
"target": 0.67,
"change": -0.13
},
"drd2": {
"source": 0.01,
"target": 0.71,
"change": 0.7
},
"bbbp": {
"source": 0.68,
"target": 0.97,
"change": 0.29
},
"mutagenicit... | 2 | train | seen | O=c1c2ccccc2[nH]c(=S)n1CCCN1CCN(c2ccccc2F)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:f0167776b14309ae | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCCN(CCO)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penaliz... | <SMILES> O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(CC2CC2)CC1 </SMILES> | {"source_smiles": "O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCCN(CCO)CC1", "properties": {"plogp": {"source": -3.0, "target": 1.23, "change": 4.23}, "qed": {"source": 0.65, "target": 0.69, "change": 0.04}, "drd2": {"source": 0.48, "target": 0.73, "change": 0.25}, "bbbp": {"source": 0.46, "target": 0.94, "change": 0.48},... | bbbp+drd2+plogp | O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCCN(CCO)CC1 | O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(CC2CC2)CC1 | {
"plogp": {
"source": -3,
"target": 1.23,
"change": 4.23
},
"qed": {
"source": 0.65,
"target": 0.69,
"change": 0.04
},
"drd2": {
"source": 0.48,
"target": 0.73,
"change": 0.25
},
"bbbp": {
"source": 0.46,
"target": 0.94,
"change": 0.48
},
"mutagenicity"... | 5 | train | seen | O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(CC2CC2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:22c6df889e92902a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCNC(C)(CO)CO </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized l... | <SMILES> CCN(CC)CCCOc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC </SMILES> | {"source_smiles": "COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCNC(C)(CO)CO", "properties": {"plogp": {"source": 1.0, "target": 3.0, "change": 2.0}, "qed": {"source": 0.35, "target": 0.44, "change": 0.09}, "drd2": {"source": 0.05, "target": 0.42, "change": 0.37}, "bbbp": {"source": 0.48, "target": 0.93, "change": 0.45}, "mutag... | bbbp+drd2+plogp | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCNC(C)(CO)CO | CCN(CC)CCCOc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC | {
"plogp": {
"source": 1,
"target": 3,
"change": 2
},
"qed": {
"source": 0.35,
"target": 0.44,
"change": 0.09
},
"drd2": {
"source": 0.05,
"target": 0.42,
"change": 0.37
},
"bbbp": {
"source": 0.48,
"target": 0.93,
"change": 0.45
},
"mutagenicity": {
... | 5 | train | seen | CCN(CC)CCCOc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC | bbbp+drd2+plogp |
mumoinstruct:train:cc111d3f7920007e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(COc1ccc(OCCNCC(O)COc2ccccc2)cc1)NO </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your ... | <SMILES> OC(CNCCOc1ccc(F)cc1)COc1ccccc1 </SMILES> | {"source_smiles": "O=C(COc1ccc(OCCNCC(O)COc2ccccc2)cc1)NO", "properties": {"plogp": {"source": -0.2, "target": 1.03, "change": 1.23}, "qed": {"source": 0.25, "target": 0.7, "change": 0.45}, "drd2": {"source": 0.32, "target": 0.85, "change": 0.53}, "bbbp": {"source": 0.43, "target": 0.8, "change": 0.37}, "mutagenicity":... | bbbp+drd2+plogp | O=C(COc1ccc(OCCNCC(O)COc2ccccc2)cc1)NO | OC(CNCCOc1ccc(F)cc1)COc1ccccc1 | {
"plogp": {
"source": -0.2,
"target": 1.03,
"change": 1.23
},
"qed": {
"source": 0.25,
"target": 0.7,
"change": 0.45
},
"drd2": {
"source": 0.32,
"target": 0.85,
"change": 0.53
},
"bbbp": {
"source": 0.43,
"target": 0.8,
"change": 0.37
},
"mutagenicity"... | 4 | train | seen | OC(CNCCOc1ccc(F)cc1)COc1ccccc1 | bbbp+drd2+plogp |
mumoinstruct:train:355074ded5df6f95 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(S(=O)(=O)NCC(=O)N(C)Cc2ccccc2-c2ccc(CN3CC(C)NC(C)C3)cc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffi... | <SMILES> CC1CN(Cc2ccc(-c3ccccc3CN(C)C(=O)Cc3cccc(Cl)c3)cc2)CC(C)N1 </SMILES> | {"source_smiles": "Cc1ccc(S(=O)(=O)NCC(=O)N(C)Cc2ccccc2-c2ccc(CN3CC(C)NC(C)C3)cc2)cc1", "properties": {"plogp": {"source": 0.88, "target": 2.18, "change": 1.3}, "qed": {"source": 0.44, "target": 0.5, "change": 0.06}, "drd2": {"source": 0.05, "target": 0.39, "change": 0.34}, "bbbp": {"source": 0.51, "target": 0.79, "cha... | bbbp+drd2+plogp | Cc1ccc(S(=O)(=O)NCC(=O)N(C)Cc2ccccc2-c2ccc(CN3CC(C)NC(C)C3)cc2)cc1 | CC1CN(Cc2ccc(-c3ccccc3CN(C)C(=O)Cc3cccc(Cl)c3)cc2)CC(C)N1 | {
"plogp": {
"source": 0.88,
"target": 2.18,
"change": 1.3
},
"qed": {
"source": 0.44,
"target": 0.5,
"change": 0.06
},
"drd2": {
"source": 0.05,
"target": 0.39,
"change": 0.34
},
"bbbp": {
"source": 0.51,
"target": 0.79,
"change": 0.28
},
"mutagenicity"... | 4 | train | seen | CC1CN(Cc2ccc(-c3ccccc3CN(C)C(=O)Cc3cccc(Cl)c3)cc2)CC(C)N1 | bbbp+drd2+plogp |
mumoinstruct:train:b0ed832f1bca0d9c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> [NH3+]CC(O)CN1CCN(c2ccccc2F)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your respons... | <SMILES> OC(Cc1cccc(Br)c1)CN1CCN(c2ccccc2F)CC1 </SMILES> | {"source_smiles": "[NH3+]CC(O)CN1CCN(c2ccccc2F)CC1", "properties": {"plogp": {"source": -1.75, "target": 1.5, "change": 3.25}, "qed": {"source": 0.77, "target": 0.84, "change": 0.07}, "drd2": {"source": 0.0, "target": 0.72, "change": 0.72}, "bbbp": {"source": 0.63, "target": 0.98, "change": 0.35}, "mutagenicity": {"sou... | bbbp+drd2+plogp | [NH3+]CC(O)CN1CCN(c2ccccc2F)CC1 | OC(Cc1cccc(Br)c1)CN1CCN(c2ccccc2F)CC1 | {
"plogp": {
"source": -1.75,
"target": 1.5,
"change": 3.25
},
"qed": {
"source": 0.77,
"target": 0.84,
"change": 0.07
},
"drd2": {
"source": 0,
"target": 0.72,
"change": 0.72
},
"bbbp": {
"source": 0.63,
"target": 0.98,
"change": 0.35
},
"mutagenicity":... | 4 | train | seen | OC(Cc1cccc(Br)c1)CN1CCN(c2ccccc2F)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:188962dc11553307 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partit... | <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6ccccc6c5)CC4)cccc3[nH]2)cc1 </SMILES> | {"source_smiles": "CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1", "properties": {"plogp": {"source": 2.0, "target": 4.2, "change": 2.2}, "qed": {"source": 0.31, "target": 0.3, "change": -0.01}, "drd2": {"source": 0.23, "target": 0.71, "change": 0.48}, "bbbp": {"source": 0.52, "target": 0... | bbbp+drd2+plogp | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1 | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6ccccc6c5)CC4)cccc3[nH]2)cc1 | {
"plogp": {
"source": 2,
"target": 4.2,
"change": 2.2
},
"qed": {
"source": 0.31,
"target": 0.3,
"change": -0.01
},
"drd2": {
"source": 0.23,
"target": 0.71,
"change": 0.48
},
"bbbp": {
"source": 0.52,
"target": 0.88,
"change": 0.36
},
"mutagenicity": {... | 0 | train | seen | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6ccccc6c5)CC4)cccc3[nH]2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:aec5c17c24757209 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(-c3nnc(C(C)C)[nH]3)cc2F)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficien... | <SMILES> CCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(-c3ccccc3OC)cc2F)CC1 </SMILES> | {"source_smiles": "CCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(-c3nnc(C(C)C)[nH]3)cc2F)CC1", "properties": {"plogp": {"source": 1.35, "target": 2.49, "change": 1.14}, "qed": {"source": 0.52, "target": 0.45, "change": -0.07}, "drd2": {"source": 0.27, "target": 0.87, "change": 0.6}, "bbbp": {"source": 0.59, "target": 0.84, "chang... | bbbp+drd2+plogp | CCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(-c3nnc(C(C)C)[nH]3)cc2F)CC1 | CCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(-c3ccccc3OC)cc2F)CC1 | {
"plogp": {
"source": 1.35,
"target": 2.49,
"change": 1.14
},
"qed": {
"source": 0.52,
"target": 0.45,
"change": -0.07
},
"drd2": {
"source": 0.27,
"target": 0.87,
"change": 0.6
},
"bbbp": {
"source": 0.59,
"target": 0.84,
"change": 0.25
},
"mutagenicit... | 0 | train | seen | CCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(-c3ccccc3OC)cc2F)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:79ffedb53f452ba4 | 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)N3CCN(CCN(C)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": 0.45, "change": 1.0}, "qed": {"source": 0.6, "target": 0.52, "change": -0.08}, "drd2": {"source": 0.06, "target": 0.45, "change": 0.39}, "bbbp": {"source": 0.43, "target": 0.66, "change": ... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC4(CNC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(CCN(C)C)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.55,
"target": 0.45,
"change": 1
},
"qed": {
"source": 0.6,
"target": 0.52,
"change": -0.08
},
"drd2": {
"source": 0.06,
"target": 0.45,
"change": 0.39
},
"bbbp": {
"source": 0.43,
"target": 0.66,
"change": 0.23
},
"mutagenicity"... | 1 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(CCN(C)C)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:0e60f17a8fa37b8a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your resp... | <SMILES> OC(CN1CCN(Cc2cc(F)ccc2Br)CC1)(Cn1cncn1)c1ccc(F)cc1F </SMILES> | {"source_smiles": "OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F", "properties": {"plogp": {"source": -0.69, "target": 0.56, "change": 1.25}, "qed": {"source": 0.75, "target": 0.53, "change": -0.22}, "drd2": {"source": 0.01, "target": 0.29, "change": 0.28}, "bbbp": {"source": 0.67, "target": 0.89, "change": 0.22}, "mutagenicity":... | bbbp+drd2+plogp | OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F | OC(CN1CCN(Cc2cc(F)ccc2Br)CC1)(Cn1cncn1)c1ccc(F)cc1F | {
"plogp": {
"source": -0.69,
"target": 0.56,
"change": 1.25
},
"qed": {
"source": 0.75,
"target": 0.53,
"change": -0.22
},
"drd2": {
"source": 0.01,
"target": 0.29,
"change": 0.28
},
"bbbp": {
"source": 0.67,
"target": 0.89,
"change": 0.22
},
"mutagenic... | 0 | train | seen | OC(CN1CCN(Cc2cc(F)ccc2Br)CC1)(Cn1cncn1)c1ccc(F)cc1F | bbbp+drd2+plogp |
mumoinstruct:train:3a352224159191b1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CCc1ccccc1)c1ccccc1OCC(O)CN1CCN(C(=O)c2ccccc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penali... | <SMILES> O=C(CCc1ccccc1)c1ccccc1OCC(O)CN1CCN(c2ccc(Cl)c(Cl)c2)CC1 </SMILES> | {"source_smiles": "O=C(CCc1ccccc1)c1ccccc1OCC(O)CN1CCN(C(=O)c2ccccc2)CC1", "properties": {"plogp": {"source": 1.65, "target": 2.68, "change": 1.03}, "qed": {"source": 0.46, "target": 0.37, "change": -0.09}, "drd2": {"source": 0.04, "target": 0.96, "change": 0.92}, "bbbp": {"source": 0.38, "target": 0.62, "change": 0.24... | bbbp+drd2+plogp | O=C(CCc1ccccc1)c1ccccc1OCC(O)CN1CCN(C(=O)c2ccccc2)CC1 | O=C(CCc1ccccc1)c1ccccc1OCC(O)CN1CCN(c2ccc(Cl)c(Cl)c2)CC1 | {
"plogp": {
"source": 1.65,
"target": 2.68,
"change": 1.03
},
"qed": {
"source": 0.46,
"target": 0.37,
"change": -0.09
},
"drd2": {
"source": 0.04,
"target": 0.96,
"change": 0.92
},
"bbbp": {
"source": 0.38,
"target": 0.62,
"change": 0.24
},
"mutagenici... | 5 | train | seen | O=C(CCc1ccccc1)c1ccccc1OCC(O)CN1CCN(c2ccc(Cl)c(Cl)c2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:8c910a385347c18c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> c1c[nH]c(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penaliz... | <SMILES> c1ccc(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1 </SMILES> | {"source_smiles": "c1c[nH]c(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)n1", "properties": {"plogp": {"source": 0.36, "target": 1.69, "change": 1.33}, "qed": {"source": 0.51, "target": 0.52, "change": 0.01}, "drd2": {"source": 0.19, "target": 0.5, "change": 0.31}, "bbbp": {"source": 0.66, "target": 0.89, "change": 0.23}, ... | bbbp+drd2+plogp | c1c[nH]c(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)n1 | c1ccc(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1 | {
"plogp": {
"source": 0.36,
"target": 1.69,
"change": 1.33
},
"qed": {
"source": 0.51,
"target": 0.52,
"change": 0.01
},
"drd2": {
"source": 0.19,
"target": 0.5,
"change": 0.31
},
"bbbp": {
"source": 0.66,
"target": 0.89,
"change": 0.23
},
"mutagenicity... | 1 | train | seen | c1ccc(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:a671dc984da10801 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCNCC(O)C3)c(F)cc2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized log... | <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(C4CC4)CC3)c(F)cc2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cn(C2CC2)c2cc(N3CCNCC(O)C3)c(F)cc2c1=O", "properties": {"plogp": {"source": -4.51, "target": 0.9, "change": 5.41}, "qed": {"source": 0.75, "target": 0.89, "change": 0.14}, "drd2": {"source": 0.04, "target": 0.47, "change": 0.43}, "bbbp": {"source": 0.15, "target": 0.55, "change": 0.4}, "mutag... | bbbp+drd2+plogp | O=C(O)c1cn(C2CC2)c2cc(N3CCNCC(O)C3)c(F)cc2c1=O | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C4CC4)CC3)c(F)cc2c1=O | {
"plogp": {
"source": -4.51,
"target": 0.9,
"change": 5.41
},
"qed": {
"source": 0.75,
"target": 0.89,
"change": 0.14
},
"drd2": {
"source": 0.04,
"target": 0.47,
"change": 0.43
},
"bbbp": {
"source": 0.15,
"target": 0.55,
"change": 0.4
},
"mutagenicity... | 5 | train | seen | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C4CC4)CC3)c(F)cc2c1=O | bbbp+drd2+plogp |
mumoinstruct:train:4883cec5d430bdba | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OCCN(CCO)Cc1cnc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)s1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized log... | <SMILES> FC1(F)CCN(Cc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)CC1 </SMILES> | {"source_smiles": "OCCN(CCO)Cc1cnc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)s1", "properties": {"plogp": {"source": 0.97, "target": 2.61, "change": 1.64}, "qed": {"source": 0.54, "target": 0.47, "change": -0.07}, "drd2": {"source": 0.14, "target": 0.75, "change": 0.61}, "bbbp": {"source": 0.65, "target": 0.98, "change": 0.33}, "mut... | bbbp+drd2+plogp | OCCN(CCO)Cc1cnc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)s1 | FC1(F)CCN(Cc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)CC1 | {
"plogp": {
"source": 0.97,
"target": 2.61,
"change": 1.64
},
"qed": {
"source": 0.54,
"target": 0.47,
"change": -0.07
},
"drd2": {
"source": 0.14,
"target": 0.75,
"change": 0.61
},
"bbbp": {
"source": 0.65,
"target": 0.98,
"change": 0.33
},
"mutagenici... | 1 | train | seen | FC1(F)CCN(Cc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:aae6219ec47205c3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NCc1ccn2c(-c3ccnc(N)n3)c(-c3ccc(F)cc3)nc2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
... | <SMILES> Nc1nccc(-c2c(-c3ccc(F)cc3)nc3cc(C4CCN(CC5CC5)CC4)ccn23)n1 </SMILES> | {"source_smiles": "NCc1ccn2c(-c3ccnc(N)n3)c(-c3ccc(F)cc3)nc2c1", "properties": {"plogp": {"source": 0.94, "target": 2.18, "change": 1.24}, "qed": {"source": 0.6, "target": 0.48, "change": -0.12}, "drd2": {"source": 0.0, "target": 0.61, "change": 0.61}, "bbbp": {"source": 0.64, "target": 0.95, "change": 0.31}, "mutageni... | bbbp+drd2+plogp | NCc1ccn2c(-c3ccnc(N)n3)c(-c3ccc(F)cc3)nc2c1 | Nc1nccc(-c2c(-c3ccc(F)cc3)nc3cc(C4CCN(CC5CC5)CC4)ccn23)n1 | {
"plogp": {
"source": 0.94,
"target": 2.18,
"change": 1.24
},
"qed": {
"source": 0.6,
"target": 0.48,
"change": -0.12
},
"drd2": {
"source": 0,
"target": 0.61,
"change": 0.61
},
"bbbp": {
"source": 0.64,
"target": 0.95,
"change": 0.31
},
"mutagenicity":... | 5 | train | seen | Nc1nccc(-c2c(-c3ccc(F)cc3)nc3cc(C4CCN(CC5CC5)CC4)ccn23)n1 | bbbp+drd2+plogp |
mumoinstruct:train:4698aaf1d7e36d08 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCCN(C(=O)N2CCOCC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficien... | <SMILES> O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(CC2CC2)CC1 </SMILES> | {"source_smiles": "O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCCN(C(=O)N2CCOCC2)CC1", "properties": {"plogp": {"source": -2.9, "target": 1.23, "change": 4.13}, "qed": {"source": 0.6, "target": 0.69, "change": 0.09}, "drd2": {"source": 0.01, "target": 0.73, "change": 0.72}, "bbbp": {"source": 0.59, "target": 0.94, "change... | bbbp+drd2+plogp | O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCCN(C(=O)N2CCOCC2)CC1 | O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(CC2CC2)CC1 | {
"plogp": {
"source": -2.9,
"target": 1.23,
"change": 4.13
},
"qed": {
"source": 0.6,
"target": 0.69,
"change": 0.09
},
"drd2": {
"source": 0.01,
"target": 0.73,
"change": 0.72
},
"bbbp": {
"source": 0.59,
"target": 0.94,
"change": 0.35
},
"mutagenicity... | 1 | train | seen | O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(CC2CC2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:ad9e8be63ad6802c | 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> CCCN1CCc2c([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": 2.18, "change": 1.84}, "qed": {"source": 0.62, "target": 0.71, "change": 0.09}, "drd2": {"source": 0.14, "target": 0.9, "change": 0.76}, "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 | CCCN1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(O)c1 | {
"plogp": {
"source": 0.34,
"target": 2.18,
"change": 1.84
},
"qed": {
"source": 0.62,
"target": 0.71,
"change": 0.09
},
"drd2": {
"source": 0.14,
"target": 0.9,
"change": 0.76
},
"bbbp": {
"source": 0.4,
"target": 0.88,
"change": 0.48
},
"mutagenicity"... | 0 | train | seen | CCCN1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(O)c1 | bbbp+drd2+plogp |
mumoinstruct:train:e8b47c2694bf31cf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> c1c[nH]c(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penaliz... | <SMILES> Fc1cccc(CCN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1 </SMILES> | {"source_smiles": "c1c[nH]c(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)n1", "properties": {"plogp": {"source": 0.36, "target": 1.63, "change": 1.27}, "qed": {"source": 0.51, "target": 0.46, "change": -0.05}, "drd2": {"source": 0.19, "target": 0.77, "change": 0.58}, "bbbp": {"source": 0.66, "target": 0.89, "change": 0.23}... | bbbp+drd2+plogp | c1c[nH]c(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)n1 | Fc1cccc(CCN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1 | {
"plogp": {
"source": 0.36,
"target": 1.63,
"change": 1.27
},
"qed": {
"source": 0.51,
"target": 0.46,
"change": -0.05
},
"drd2": {
"source": 0.19,
"target": 0.77,
"change": 0.58
},
"bbbp": {
"source": 0.66,
"target": 0.89,
"change": 0.23
},
"mutagenici... | 4 | train | seen | Fc1cccc(CCN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1 | bbbp+drd2+plogp |
mumoinstruct:train:06d0ef0c36f3c1b4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1c(Nc2c(C#N)cncc2C=Cc2cccc(CN3CCN(C)CC3)n2)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=Cc2cccc(CN3CCN(C)CC3)n2)ccc2[nH]ccc12", "properties": {"plogp": {"source": 1.93, "target": 3.42, "change": 1.49}, "qed": {"source": 0.43, "target": 0.32, "change": -0.11}, "drd2": {"source": 0.05, "target": 0.75, "change": 0.7}, "bbbp": {"source": 0.68, "target": 0.89, "change": ... | bbbp+drd2+plogp | Cc1c(Nc2c(C#N)cncc2C=Cc2cccc(CN3CCN(C)CC3)n2)ccc2[nH]ccc12 | Cc1c(Nc2c(C#N)cncc2C=CCCN2CCC(c3ccccc3)CC2)ccc2[nH]ccc12 | {
"plogp": {
"source": 1.93,
"target": 3.42,
"change": 1.49
},
"qed": {
"source": 0.43,
"target": 0.32,
"change": -0.11
},
"drd2": {
"source": 0.05,
"target": 0.75,
"change": 0.7
},
"bbbp": {
"source": 0.68,
"target": 0.89,
"change": 0.21
},
"mutagenicit... | 0 | train | seen | Cc1c(Nc2c(C#N)cncc2C=CCCN2CCC(c3ccccc3)CC2)ccc2[nH]ccc12 | bbbp+drd2+plogp |
mumoinstruct:train:cfed9216915fb69d | 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)c1ccc(F)cc1 </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(N2CCS(=O)(=O)CC2)cc1", "properties": {"plogp": {"source": 0.58, "target": 1.68, "change": 1.1}, "qed": {"source": 0.55, "target": 0.73, "change": 0.18}, "drd2": {"source": 0.25, "target": 1.0, "change": 0.75}, "bbbp": {"source": 0.71, "target": 0.94, "ch... | bbbp+drd2+plogp | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(N2CCS(=O)(=O)CC2)cc1 | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(F)cc1 | {
"plogp": {
"source": 0.58,
"target": 1.68,
"change": 1.1
},
"qed": {
"source": 0.55,
"target": 0.73,
"change": 0.18
},
"drd2": {
"source": 0.25,
"target": 1,
"change": 0.75
},
"bbbp": {
"source": 0.71,
"target": 0.94,
"change": 0.23
},
"mutagenicity": ... | 0 | train | seen | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(F)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:ed2f215b257f39ae | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCC(O)CN(CCO)CCO </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized... | <SMILES> COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCNCCN </SMILES> | {"source_smiles": "COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCC(O)CN(CCO)CCO", "properties": {"plogp": {"source": -0.0, "target": 1.7, "change": 1.7}, "qed": {"source": 0.31, "target": 0.43, "change": 0.12}, "drd2": {"source": 0.04, "target": 0.38, "change": 0.34}, "bbbp": {"source": 0.5, "target": 0.85, "change": 0.35}, "mut... | bbbp+drd2+plogp | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCC(O)CN(CCO)CCO | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCNCCN | {
"plogp": {
"source": 0,
"target": 1.7,
"change": 1.7
},
"qed": {
"source": 0.31,
"target": 0.43,
"change": 0.12
},
"drd2": {
"source": 0.04,
"target": 0.38,
"change": 0.34
},
"bbbp": {
"source": 0.5,
"target": 0.85,
"change": 0.35
},
"mutagenicity": {
... | 4 | train | seen | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCNCCN | bbbp+drd2+plogp |
mumoinstruct:train:3f985969ea3de636 | 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(c5c(F)ccc(F)c5OC)C4)CC3C(=O)O)c2c1 </SMILES> | {"source_smiles": "COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccn(C)n5)C4)CC3C(=O)O)c2c1", "properties": {"plogp": {"source": 0.1, "target": 1.17, "change": 1.07}, "qed": {"source": 0.51, "target": 0.38, "change": -0.13}, "drd2": {"source": 0.16, "target": 0.41, "change": 0.25}, "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(c5c(F)ccc(F)c5OC)C4)CC3C(=O)O)c2c1 | {
"plogp": {
"source": 0.1,
"target": 1.17,
"change": 1.07
},
"qed": {
"source": 0.51,
"target": 0.38,
"change": -0.13
},
"drd2": {
"source": 0.16,
"target": 0.41,
"change": 0.25
},
"bbbp": {
"source": 0.71,
"target": 0.91,
"change": 0.2
},
"mutagenicity... | 0 | train | seen | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5c(F)ccc(F)c5OC)C4)CC3C(=O)O)c2c1 | bbbp+drd2+plogp |
mumoinstruct:train:eaa305341971dff2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=c1c(-c2ccc(O)cc2)coc2cc(OCCCO)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)c(-c3ccc(O)cc3)coc2c1 </SMILES> | {"source_smiles": "O=c1c(-c2ccc(O)cc2)coc2cc(OCCCO)cc(O)c12", "properties": {"plogp": {"source": 1.12, "target": 2.39, "change": 1.27}, "qed": {"source": 0.62, "target": 0.47, "change": -0.15}, "drd2": {"source": 0.0, "target": 0.58, "change": 0.58}, "bbbp": {"source": 0.13, "target": 0.59, "change": 0.46}, "mutagenici... | bbbp+drd2+plogp | O=c1c(-c2ccc(O)cc2)coc2cc(OCCCO)cc(O)c12 | CCCN(CCC)CCCOc1cc(O)c2c(=O)c(-c3ccc(O)cc3)coc2c1 | {
"plogp": {
"source": 1.12,
"target": 2.39,
"change": 1.27
},
"qed": {
"source": 0.62,
"target": 0.47,
"change": -0.15
},
"drd2": {
"source": 0,
"target": 0.58,
"change": 0.58
},
"bbbp": {
"source": 0.13,
"target": 0.59,
"change": 0.46
},
"mutagenicity"... | 2 | train | seen | CCCN(CCC)CCCOc1cc(O)c2c(=O)c(-c3ccc(O)cc3)coc2c1 | bbbp+drd2+plogp |
mumoinstruct:train:60929c957ae015f2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1c(Nc2c(C#N)cncc2C=CCCN2CCN(OC(=O)C(C)(C)C)CC2)ccc2[nH]ccc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficien... | <SMILES> Cc1c(Nc2c(C#N)cncc2C=CCCN2CCC(c3ccccc3)CC2)ccc2[nH]ccc12 </SMILES> | {"source_smiles": "Cc1c(Nc2c(C#N)cncc2C=CCCN2CCN(OC(=O)C(C)(C)C)CC2)ccc2[nH]ccc12", "properties": {"plogp": {"source": 1.76, "target": 3.42, "change": 1.66}, "qed": {"source": 0.48, "target": 0.32, "change": -0.16}, "drd2": {"source": 0.11, "target": 0.75, "change": 0.64}, "bbbp": {"source": 0.51, "target": 0.89, "chan... | bbbp+drd2+plogp | Cc1c(Nc2c(C#N)cncc2C=CCCN2CCN(OC(=O)C(C)(C)C)CC2)ccc2[nH]ccc12 | Cc1c(Nc2c(C#N)cncc2C=CCCN2CCC(c3ccccc3)CC2)ccc2[nH]ccc12 | {
"plogp": {
"source": 1.76,
"target": 3.42,
"change": 1.66
},
"qed": {
"source": 0.48,
"target": 0.32,
"change": -0.16
},
"drd2": {
"source": 0.11,
"target": 0.75,
"change": 0.64
},
"bbbp": {
"source": 0.51,
"target": 0.89,
"change": 0.38
},
"mutagenici... | 1 | train | seen | Cc1c(Nc2c(C#N)cncc2C=CCCN2CCC(c3ccccc3)CC2)ccc2[nH]ccc12 | bbbp+drd2+plogp |
mumoinstruct:train:0626abee63cd8704 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCS(=O)(=O)N1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffi... | <SMILES> CC(C)CN1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 </SMILES> | {"source_smiles": "CCS(=O)(=O)N1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1", "properties": {"plogp": {"source": 0.55, "target": 1.56, "change": 1.01}, "qed": {"source": 0.57, "target": 0.6, "change": 0.03}, "drd2": {"source": 0.01, "target": 0.39, "change": 0.38}, "bbbp": {"source": 0.58, "target": 0.88, "ch... | bbbp+drd2+plogp | CCS(=O)(=O)N1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 | CC(C)CN1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 | {
"plogp": {
"source": 0.55,
"target": 1.56,
"change": 1.01
},
"qed": {
"source": 0.57,
"target": 0.6,
"change": 0.03
},
"drd2": {
"source": 0.01,
"target": 0.39,
"change": 0.38
},
"bbbp": {
"source": 0.58,
"target": 0.88,
"change": 0.3
},
"mutagenicity"... | 2 | train | seen | CC(C)CN1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 | 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> 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": -19.42, "change": 9.39}, "qed": {"source": 0.26, "target": 0.47, "change": 0.21}, "drd2": {"source": 0.04, "target": 0.98, "change": 0.94}, "bbbp": {"source": 0.... | bbbp+drd2+plogp | Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 | Nc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -28.81,
"target": -19.42,
"change": 9.39
},
"qed": {
"source": 0.26,
"target": 0.47,
"change": 0.21
},
"drd2": {
"source": 0.04,
"target": 0.98,
"change": 0.94
},
"bbbp": {
"source": 0.57,
"target": 0.95,
"change": 0.38
},
"mutagen... | 2 | train | seen | Nc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | bbbp+drd2+plogp |
mumoinstruct:train:d583d34c4dc6f560 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(=O)c1ccc2[nH]c(-c3ccc(OCCC4CCN(C(=O)c5ccccc5)CC4)cc3)nc2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient... | <SMILES> NC(=O)c1ccc2[nH]c(-c3ccc(OCCC4CCN(Cc5ccc(Cl)c(Cl)c5)CC4)cc3)nc2c1 </SMILES> | {"source_smiles": "NC(=O)c1ccc2[nH]c(-c3ccc(OCCC4CCN(C(=O)c5ccccc5)CC4)cc3)nc2c1", "properties": {"plogp": {"source": 2.62, "target": 3.63, "change": 1.01}, "qed": {"source": 0.41, "target": 0.28, "change": -0.13}, "drd2": {"source": 0.02, "target": 0.79, "change": 0.77}, "bbbp": {"source": 0.38, "target": 0.6, "change... | bbbp+drd2+plogp | NC(=O)c1ccc2[nH]c(-c3ccc(OCCC4CCN(C(=O)c5ccccc5)CC4)cc3)nc2c1 | NC(=O)c1ccc2[nH]c(-c3ccc(OCCC4CCN(Cc5ccc(Cl)c(Cl)c5)CC4)cc3)nc2c1 | {
"plogp": {
"source": 2.62,
"target": 3.63,
"change": 1.01
},
"qed": {
"source": 0.41,
"target": 0.28,
"change": -0.13
},
"drd2": {
"source": 0.02,
"target": 0.79,
"change": 0.77
},
"bbbp": {
"source": 0.38,
"target": 0.6,
"change": 0.22
},
"mutagenicit... | 2 | train | seen | NC(=O)c1ccc2[nH]c(-c3ccc(OCCC4CCN(Cc5ccc(Cl)c(Cl)c5)CC4)cc3)nc2c1 | bbbp+drd2+plogp |
mumoinstruct:train:3a3a232157d69d50 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(O)c4OC2C(OC2OC(C(=O)O)=CC(O)C2O)C=CC3C1C5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pe... | <SMILES> CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(O)c4OC2C(OC2OC(C(=O)O)=CC(O)C2O)C=CC3C1C5", "properties": {"plogp": {"source": -29.33, "target": -27.85, "change": 1.48}, "qed": {"source": 0.49, "target": 0.7, "change": 0.21}, "drd2": {"source": 0.04, "target": 0.62, "change": 0.58}, "bbbp": {"source": 0.64, "target": 0.96, "change"... | bbbp+drd2+plogp | CN1CCC23c4c5ccc(O)c4OC2C(OC2OC(C(=O)O)=CC(O)C2O)C=CC3C1C5 | CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5 | {
"plogp": {
"source": -29.33,
"target": -27.85,
"change": 1.48
},
"qed": {
"source": 0.49,
"target": 0.7,
"change": 0.21
},
"drd2": {
"source": 0.04,
"target": 0.62,
"change": 0.58
},
"bbbp": {
"source": 0.64,
"target": 0.96,
"change": 0.32
},
"mutageni... | 0 | train | seen | CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5 | bbbp+drd2+plogp |
mumoinstruct:train:f0990713c0bdb773 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1ccc(C#CC2(O)CN3CCC2CC3)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your resp... | <SMILES> OC1(C#Cc2ccc(Sc3ccc(Br)cc3)cc2)CN2CCC1CC2 </SMILES> | {"source_smiles": "O=C(O)c1ccc(C#CC2(O)CN3CCC2CC3)cc1", "properties": {"plogp": {"source": -1.56, "target": 0.56, "change": 2.12}, "qed": {"source": 0.75, "target": 0.74, "change": -0.01}, "drd2": {"source": 0.02, "target": 0.65, "change": 0.63}, "bbbp": {"source": 0.49, "target": 0.93, "change": 0.44}, "mutagenicity":... | bbbp+drd2+plogp | O=C(O)c1ccc(C#CC2(O)CN3CCC2CC3)cc1 | OC1(C#Cc2ccc(Sc3ccc(Br)cc3)cc2)CN2CCC1CC2 | {
"plogp": {
"source": -1.56,
"target": 0.56,
"change": 2.12
},
"qed": {
"source": 0.75,
"target": 0.74,
"change": -0.01
},
"drd2": {
"source": 0.02,
"target": 0.65,
"change": 0.63
},
"bbbp": {
"source": 0.49,
"target": 0.93,
"change": 0.44
},
"mutagenic... | 2 | train | seen | OC1(C#Cc2ccc(Sc3ccc(Br)cc3)cc2)CN2CCC1CC2 | bbbp+drd2+plogp |
mumoinstruct:train:e8e6d7830e1d9b82 | 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(CNCCCNc1ccncn1)O2 </SMILES> | {"source_smiles": "c1ccc2c(c1)CCC(CNCCCNC1=NCCN1)O2", "properties": {"plogp": {"source": -0.97, "target": 0.26, "change": 1.23}, "qed": {"source": 0.68, "target": 0.77, "change": 0.09}, "drd2": {"source": 0.07, "target": 0.5, "change": 0.43}, "bbbp": {"source": 0.73, "target": 0.96, "change": 0.23}, "mutagenicity": {"s... | bbbp+drd2+plogp | c1ccc2c(c1)CCC(CNCCCNC1=NCCN1)O2 | c1ccc2c(c1)CCC(CNCCCNc1ccncn1)O2 | {
"plogp": {
"source": -0.97,
"target": 0.26,
"change": 1.23
},
"qed": {
"source": 0.68,
"target": 0.77,
"change": 0.09
},
"drd2": {
"source": 0.07,
"target": 0.5,
"change": 0.43
},
"bbbp": {
"source": 0.73,
"target": 0.96,
"change": 0.23
},
"mutagenicit... | 1 | train | seen | c1ccc2c(c1)CCC(CNCCCNc1ccncn1)O2 | bbbp+drd2+plogp |
mumoinstruct:train:7050776009dfc178 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCS(=O)(=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 (pe... | <SMILES> CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(NC4CCOC4)n3)cc2C)CC1 </SMILES> | {"source_smiles": "CN1CCS(=O)(=O)c2cc(-c3cc4ncn(C)c(=O)c4c(NC4CCOC4)n3)ccc21", "properties": {"plogp": {"source": -1.16, "target": 0.81, "change": 1.97}, "qed": {"source": 0.65, "target": 0.64, "change": -0.01}, "drd2": {"source": 0.0, "target": 0.54, "change": 0.54}, "bbbp": {"source": 0.7, "target": 0.9, "change": 0.... | bbbp+drd2+plogp | CN1CCS(=O)(=O)c2cc(-c3cc4ncn(C)c(=O)c4c(NC4CCOC4)n3)ccc21 | CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(NC4CCOC4)n3)cc2C)CC1 | {
"plogp": {
"source": -1.16,
"target": 0.81,
"change": 1.97
},
"qed": {
"source": 0.65,
"target": 0.64,
"change": -0.01
},
"drd2": {
"source": 0,
"target": 0.54,
"change": 0.54
},
"bbbp": {
"source": 0.7,
"target": 0.9,
"change": 0.2
},
"mutagenicity": ... | 1 | train | seen | CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(NC4CCOC4)n3)cc2C)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:ae68a1d448355abc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC(c2c(O)cc(O)c3c2OC(=Cc2ccc(S(N)(=O)=O)cc2)C3=O)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pen... | <SMILES> CN1CCC(c2c(O)cc(O)c3c2OC(=Cc2ccccc2)C3=O)CC1 </SMILES> | {"source_smiles": "CN1CCC(c2c(O)cc(O)c3c2OC(=Cc2ccc(S(N)(=O)=O)cc2)C3=O)CC1", "properties": {"plogp": {"source": 0.23, "target": 1.35, "change": 1.12}, "qed": {"source": 0.64, "target": 0.81, "change": 0.17}, "drd2": {"source": 0.21, "target": 0.61, "change": 0.4}, "bbbp": {"source": 0.5, "target": 0.81, "change": 0.31... | bbbp+drd2+plogp | CN1CCC(c2c(O)cc(O)c3c2OC(=Cc2ccc(S(N)(=O)=O)cc2)C3=O)CC1 | CN1CCC(c2c(O)cc(O)c3c2OC(=Cc2ccccc2)C3=O)CC1 | {
"plogp": {
"source": 0.23,
"target": 1.35,
"change": 1.12
},
"qed": {
"source": 0.64,
"target": 0.81,
"change": 0.17
},
"drd2": {
"source": 0.21,
"target": 0.61,
"change": 0.4
},
"bbbp": {
"source": 0.5,
"target": 0.81,
"change": 0.31
},
"mutagenicity"... | 4 | train | seen | CN1CCC(c2c(O)cc(O)c3c2OC(=Cc2ccccc2)C3=O)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:b734a53c4138fcb2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#CNC(N)=NCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coe... | <SMILES> CN(C)c1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES> | {"source_smiles": "N#CNC(N)=NCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5", "properties": {"plogp": {"source": -20.34, "target": -19.11, "change": 1.23}, "qed": {"source": 0.16, "target": 0.56, "change": 0.4}, "drd2": {"source": 0.43, "target": 0.91, "change": 0.48}, "bbbp": {"source": 0.58, "target": 0.... | bbbp+drd2+plogp | N#CNC(N)=NCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | CN(C)c1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -20.34,
"target": -19.11,
"change": 1.23
},
"qed": {
"source": 0.16,
"target": 0.56,
"change": 0.4
},
"drd2": {
"source": 0.43,
"target": 0.91,
"change": 0.48
},
"bbbp": {
"source": 0.58,
"target": 0.97,
"change": 0.39
},
"mutageni... | 1 | train | seen | CN(C)c1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | bbbp+drd2+plogp |
mumoinstruct:train:711a6c68d8794bc9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCN(Cc5ncccn5)C4)cc23)ccn1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pena... | <SMILES> Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCN(Cc5ccccc5F)C4)cc23)ccn1 </SMILES> | {"source_smiles": "Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCN(Cc5ncccn5)C4)cc23)ccn1", "properties": {"plogp": {"source": 0.63, "target": 1.79, "change": 1.16}, "qed": {"source": 0.51, "target": 0.48, "change": -0.03}, "drd2": {"source": 0.1, "target": 0.43, "change": 0.33}, "bbbp": {"source": 0.58, "target": 0.9, "change": 0.32... | bbbp+drd2+plogp | Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCN(Cc5ncccn5)C4)cc23)ccn1 | Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCN(Cc5ccccc5F)C4)cc23)ccn1 | {
"plogp": {
"source": 0.63,
"target": 1.79,
"change": 1.16
},
"qed": {
"source": 0.51,
"target": 0.48,
"change": -0.03
},
"drd2": {
"source": 0.1,
"target": 0.43,
"change": 0.33
},
"bbbp": {
"source": 0.58,
"target": 0.9,
"change": 0.32
},
"mutagenicity... | 4 | train | seen | Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCN(Cc5ccccc5F)C4)cc23)ccn1 | bbbp+drd2+plogp |
mumoinstruct:train:1d83e40b933e75b0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1NC1CCC(NC(=O)C2CCCN2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffi... | <SMILES> CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1NC1CCC(CN2CCOCC2)CC1 </SMILES> | {"source_smiles": "CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1NC1CCC(NC(=O)C2CCCN2)CC1", "properties": {"plogp": {"source": 1.62, "target": 2.75, "change": 1.13}, "qed": {"source": 0.32, "target": 0.39, "change": 0.07}, "drd2": {"source": 0.05, "target": 0.27, "change": 0.22}, "bbbp": {"source": 0.37, "target": 0.71, "c... | bbbp+drd2+plogp | CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1NC1CCC(NC(=O)C2CCCN2)CC1 | CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1NC1CCC(CN2CCOCC2)CC1 | {
"plogp": {
"source": 1.62,
"target": 2.75,
"change": 1.13
},
"qed": {
"source": 0.32,
"target": 0.39,
"change": 0.07
},
"drd2": {
"source": 0.05,
"target": 0.27,
"change": 0.22
},
"bbbp": {
"source": 0.37,
"target": 0.71,
"change": 0.34
},
"mutagenicit... | 5 | train | seen | CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1NC1CCC(CN2CCOCC2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:ce2d4c0c0643b489 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coef... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCC(C)CC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.37, "target": 0.95, "change": 1.32}, "qed": {"source": 0.42, "target": 0.53, "change": 0.11}, "drd2": {"source": 0.1, "target": 0.31, "change": 0.21}, "bbbp": {"source": 0.54, "target": 0.82, ... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCC(C)CC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.37,
"target": 0.95,
"change": 1.32
},
"qed": {
"source": 0.42,
"target": 0.53,
"change": 0.11
},
"drd2": {
"source": 0.1,
"target": 0.31,
"change": 0.21
},
"bbbp": {
"source": 0.54,
"target": 0.82,
"change": 0.28
},
"mutagenicit... | 2 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCC(C)CC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:d87fc7802559cd66 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccccc1OCC(O)CN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penali... | <SMILES> Fc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 </SMILES> | {"source_smiles": "COc1ccccc1OCC(O)CN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1", "properties": {"plogp": {"source": 1.94, "target": 3.31, "change": 1.37}, "qed": {"source": 0.33, "target": 0.41, "change": 0.08}, "drd2": {"source": 0.35, "target": 0.9, "change": 0.55}, "bbbp": {"source": 0.67, "target": 0.94, "change": 0.27},... | bbbp+drd2+plogp | COc1ccccc1OCC(O)CN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 | Fc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 | {
"plogp": {
"source": 1.94,
"target": 3.31,
"change": 1.37
},
"qed": {
"source": 0.33,
"target": 0.41,
"change": 0.08
},
"drd2": {
"source": 0.35,
"target": 0.9,
"change": 0.55
},
"bbbp": {
"source": 0.67,
"target": 0.94,
"change": 0.27
},
"mutagenicity... | 0 | train | seen | Fc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:d8f75c7600e0c850 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1NC </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized lo... | <SMILES> CC(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 </SMILES> | {"source_smiles": "CNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1NC", "properties": {"plogp": {"source": -1.34, "target": 1.08, "change": 2.42}, "qed": {"source": 0.73, "target": 0.89, "change": 0.16}, "drd2": {"source": 0.1, "target": 0.32, "change": 0.22}, "bbbp": {"source": 0.22, "target": 0.63, "change": 0.41}, "mut... | bbbp+drd2+plogp | CNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1NC | CC(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | {
"plogp": {
"source": -1.34,
"target": 1.08,
"change": 2.42
},
"qed": {
"source": 0.73,
"target": 0.89,
"change": 0.16
},
"drd2": {
"source": 0.1,
"target": 0.32,
"change": 0.22
},
"bbbp": {
"source": 0.22,
"target": 0.63,
"change": 0.41
},
"mutagenicit... | 2 | train | seen | CC(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:201ca30035bb5904 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+]1CCN(CCCn2c(=S)[nH]c3ccccc3c2=O)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Yo... | <SMILES> COc1ccccc1N1CCN(CCCn2c(=S)[nH]c3ccccc3c2=O)CC1 </SMILES> | {"source_smiles": "C[NH+]1CCN(CCCn2c(=S)[nH]c3ccccc3c2=O)CC1", "properties": {"plogp": {"source": -1.66, "target": 1.83, "change": 3.49}, "qed": {"source": 0.8, "target": 0.63, "change": -0.17}, "drd2": {"source": 0.01, "target": 0.36, "change": 0.35}, "bbbp": {"source": 0.68, "target": 0.95, "change": 0.27}, "mutageni... | bbbp+drd2+plogp | C[NH+]1CCN(CCCn2c(=S)[nH]c3ccccc3c2=O)CC1 | COc1ccccc1N1CCN(CCCn2c(=S)[nH]c3ccccc3c2=O)CC1 | {
"plogp": {
"source": -1.66,
"target": 1.83,
"change": 3.49
},
"qed": {
"source": 0.8,
"target": 0.63,
"change": -0.17
},
"drd2": {
"source": 0.01,
"target": 0.36,
"change": 0.35
},
"bbbp": {
"source": 0.68,
"target": 0.95,
"change": 0.27
},
"mutagenici... | 4 | train | seen | COc1ccccc1N1CCN(CCCn2c(=S)[nH]c3ccccc3c2=O)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:96969124f86501f1 | 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)(C)c1ccccc1N1CCN(CC(O)COCCOc2ccc(Br)cc2)CC1 </SMILES> | {"source_smiles": "OCCN1CCN(CC(O)COCCOc2ccc(Br)cc2)CC1", "properties": {"plogp": {"source": -0.39, "target": 1.88, "change": 2.27}, "qed": {"source": 0.56, "target": 0.53, "change": -0.03}, "drd2": {"source": 0.01, "target": 0.7, "change": 0.69}, "bbbp": {"source": 0.53, "target": 0.85, "change": 0.32}, "mutagenicity":... | bbbp+drd2+plogp | OCCN1CCN(CC(O)COCCOc2ccc(Br)cc2)CC1 | CC(C)(C)c1ccccc1N1CCN(CC(O)COCCOc2ccc(Br)cc2)CC1 | {
"plogp": {
"source": -0.39,
"target": 1.88,
"change": 2.27
},
"qed": {
"source": 0.56,
"target": 0.53,
"change": -0.03
},
"drd2": {
"source": 0.01,
"target": 0.7,
"change": 0.69
},
"bbbp": {
"source": 0.53,
"target": 0.85,
"change": 0.32
},
"mutagenici... | 4 | train | seen | CC(C)(C)c1ccccc1N1CCN(CC(O)COCCOc2ccc(Br)cc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:ab9b7b03d2037544 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2nccc(C(O)CN3CCC(NC(=O)C=Cc4cc([N+](=O)[O-])ccc4OC)CC3)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffi... | <SMILES> COc1ccc2nccc(C(O)CN3CCC(NC(=O)C=Cc4ccc(Cl)c(C(F)(F)F)c4)CC3)c2c1 </SMILES> | {"source_smiles": "COc1ccc2nccc(C(O)CN3CCC(NC(=O)C=Cc4cc([N+](=O)[O-])ccc4OC)CC3)c2c1", "properties": {"plogp": {"source": 0.87, "target": 2.06, "change": 1.19}, "qed": {"source": 0.26, "target": 0.41, "change": 0.15}, "drd2": {"source": 0.03, "target": 0.48, "change": 0.45}, "bbbp": {"source": 0.26, "target": 0.79, "c... | bbbp+drd2+plogp | COc1ccc2nccc(C(O)CN3CCC(NC(=O)C=Cc4cc([N+](=O)[O-])ccc4OC)CC3)c2c1 | COc1ccc2nccc(C(O)CN3CCC(NC(=O)C=Cc4ccc(Cl)c(C(F)(F)F)c4)CC3)c2c1 | {
"plogp": {
"source": 0.87,
"target": 2.06,
"change": 1.19
},
"qed": {
"source": 0.26,
"target": 0.41,
"change": 0.15
},
"drd2": {
"source": 0.03,
"target": 0.48,
"change": 0.45
},
"bbbp": {
"source": 0.26,
"target": 0.79,
"change": 0.53
},
"mutagenicit... | 0 | train | seen | COc1ccc2nccc(C(O)CN3CCC(NC(=O)C=Cc4ccc(Cl)c(C(F)(F)F)c4)CC3)c2c1 | bbbp+drd2+plogp |
mumoinstruct:train:a9b4ccc2aad3457b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(CNC(=O)C(=O)NCC(c2cccnc2)N2CCN(c3ccccc3F)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pen... | <SMILES> O=C(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)c1ccc(F)cc1 </SMILES> | {"source_smiles": "COc1ccc(CNC(=O)C(=O)NCC(c2cccnc2)N2CCN(c3ccccc3F)CC2)cc1", "properties": {"plogp": {"source": 0.58, "target": 1.62, "change": 1.04}, "qed": {"source": 0.47, "target": 0.66, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.32, "change": 0.32}, "bbbp": {"source": 0.57, "target": 0.92, "change": 0.3... | bbbp+drd2+plogp | COc1ccc(CNC(=O)C(=O)NCC(c2cccnc2)N2CCN(c3ccccc3F)CC2)cc1 | O=C(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)c1ccc(F)cc1 | {
"plogp": {
"source": 0.58,
"target": 1.62,
"change": 1.04
},
"qed": {
"source": 0.47,
"target": 0.66,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0.32,
"change": 0.32
},
"bbbp": {
"source": 0.57,
"target": 0.92,
"change": 0.35
},
"mutagenicity":... | 4 | train | seen | O=C(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)c1ccc(F)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:992f9c5e5e9b4a50 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#Cc1cc(-c2ccnc(Nc3nccnc3CO)c2)ccc1OC1CCOCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)... | <SMILES> CN1CCC(c2ccnc(Nc3cc(-c4ccc(OC5CCOCC5)c(C#N)c4)ccn3)c2)CC1 </SMILES> | {"source_smiles": "N#Cc1cc(-c2ccnc(Nc3nccnc3CO)c2)ccc1OC1CCOCC1", "properties": {"plogp": {"source": 0.94, "target": 2.32, "change": 1.38}, "qed": {"source": 0.65, "target": 0.54, "change": -0.11}, "drd2": {"source": 0.01, "target": 0.44, "change": 0.43}, "bbbp": {"source": 0.31, "target": 0.6, "change": 0.29}, "mutage... | bbbp+drd2+plogp | N#Cc1cc(-c2ccnc(Nc3nccnc3CO)c2)ccc1OC1CCOCC1 | CN1CCC(c2ccnc(Nc3cc(-c4ccc(OC5CCOCC5)c(C#N)c4)ccn3)c2)CC1 | {
"plogp": {
"source": 0.94,
"target": 2.32,
"change": 1.38
},
"qed": {
"source": 0.65,
"target": 0.54,
"change": -0.11
},
"drd2": {
"source": 0.01,
"target": 0.44,
"change": 0.43
},
"bbbp": {
"source": 0.31,
"target": 0.6,
"change": 0.29
},
"mutagenicit... | 0 | train | seen | CN1CCC(c2ccnc(Nc3cc(-c4ccc(OC5CCOCC5)c(C#N)c4)ccn3)c2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:f73e1698d0ba3777 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coe... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCC(C)CC4)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.0, "target": 1.31, "change": 1.31}, "qed": {"source": 0.41, "target": 0.49, "change": 0.08}, "drd2": {"source": 0.1, "target": 0.31, "change": 0.21}, "bbbp": {"source": 0.51, "target": 0.74, ... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCC(C)CC4)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": 0,
"target": 1.31,
"change": 1.31
},
"qed": {
"source": 0.41,
"target": 0.49,
"change": 0.08
},
"drd2": {
"source": 0.1,
"target": 0.31,
"change": 0.21
},
"bbbp": {
"source": 0.51,
"target": 0.74,
"change": 0.23
},
"mutagenicity": ... | 5 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCC(C)CC4)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:9b40991ac265a2f1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)S(=O)(=O)N1CCN(CC(O)COc2ccc(C(=O)c3ccccc3)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penal... | <SMILES> Cc1ccccc1N1CCN(CC(O)COc2ccc(C(=O)c3ccccc3)cc2)CC1 </SMILES> | {"source_smiles": "CN(C)S(=O)(=O)N1CCN(CC(O)COc2ccc(C(=O)c3ccccc3)cc2)CC1", "properties": {"plogp": {"source": -0.28, "target": 1.83, "change": 2.11}, "qed": {"source": 0.58, "target": 0.55, "change": -0.03}, "drd2": {"source": 0.0, "target": 0.36, "change": 0.36}, "bbbp": {"source": 0.3, "target": 0.65, "change": 0.35... | bbbp+drd2+plogp | CN(C)S(=O)(=O)N1CCN(CC(O)COc2ccc(C(=O)c3ccccc3)cc2)CC1 | Cc1ccccc1N1CCN(CC(O)COc2ccc(C(=O)c3ccccc3)cc2)CC1 | {
"plogp": {
"source": -0.28,
"target": 1.83,
"change": 2.11
},
"qed": {
"source": 0.58,
"target": 0.55,
"change": -0.03
},
"drd2": {
"source": 0,
"target": 0.36,
"change": 0.36
},
"bbbp": {
"source": 0.3,
"target": 0.65,
"change": 0.35
},
"mutagenicity"... | 5 | train | seen | Cc1ccccc1N1CCN(CC(O)COc2ccc(C(=O)c3ccccc3)cc2)CC1 | bbbp+drd2+plogp |
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