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:d45060356c3f04ac | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1cnc2cc(-c3ccc(C(=N)NO)cc3)nc(N3CCC(CO)C3)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(N3CCC(CO)C3)c2c1=O </SMILES> | {"source_smiles": "Cn1cnc2cc(-c3ccc(C(=N)NO)cc3)nc(N3CCC(CO)C3)c2c1=O", "properties": {"plogp": {"source": -1.16, "target": 0.4, "change": 1.56}, "qed": {"source": 0.3, "target": 0.57, "change": 0.27}, "drd2": {"source": 0.0, "target": 0.24, "change": 0.24}, "bbbp": {"source": 0.33, "target": 0.8, "change": 0.47}, "mut... | bbbp+drd2+plogp | Cn1cnc2cc(-c3ccc(C(=N)NO)cc3)nc(N3CCC(CO)C3)c2c1=O | Cn1cnc2cc(-c3ccc(C4CCC(N5CCOCC5)CC4)cc3)nc(N3CCC(CO)C3)c2c1=O | {
"plogp": {
"source": -1.16,
"target": 0.4,
"change": 1.56
},
"qed": {
"source": 0.3,
"target": 0.57,
"change": 0.27
},
"drd2": {
"source": 0,
"target": 0.24,
"change": 0.24
},
"bbbp": {
"source": 0.33,
"target": 0.8,
"change": 0.47
},
"mutagenicity": {... | 4 | val | seen | Cn1cnc2cc(-c3ccc(C4CCC(N5CCOCC5)CC4)cc3)nc(N3CCC(CO)C3)c2c1=O | bbbp+drd2+plogp |
mumoinstruct:train:bc29aa34e4716246 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1cnc2cc(-c3ccc(N4CCN(C(=O)CO)CC4)cc3)nc(N3CCC(CO)C3)c2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient ... | <SMILES> Cn1cnc2cc(-c3ccc(C4CCC(N5CCOCC5)CC4)cc3)nc(N3CCC(CO)C3)c2c1=O </SMILES> | {"source_smiles": "Cn1cnc2cc(-c3ccc(N4CCN(C(=O)CO)CC4)cc3)nc(N3CCC(CO)C3)c2c1=O", "properties": {"plogp": {"source": -1.36, "target": 0.4, "change": 1.76}, "qed": {"source": 0.54, "target": 0.57, "change": 0.03}, "drd2": {"source": 0.01, "target": 0.24, "change": 0.23}, "bbbp": {"source": 0.22, "target": 0.8, "change":... | bbbp+drd2+plogp | Cn1cnc2cc(-c3ccc(N4CCN(C(=O)CO)CC4)cc3)nc(N3CCC(CO)C3)c2c1=O | Cn1cnc2cc(-c3ccc(C4CCC(N5CCOCC5)CC4)cc3)nc(N3CCC(CO)C3)c2c1=O | {
"plogp": {
"source": -1.36,
"target": 0.4,
"change": 1.76
},
"qed": {
"source": 0.54,
"target": 0.57,
"change": 0.03
},
"drd2": {
"source": 0.01,
"target": 0.24,
"change": 0.23
},
"bbbp": {
"source": 0.22,
"target": 0.8,
"change": 0.58
},
"mutagenicity... | 2 | val | seen | Cn1cnc2cc(-c3ccc(C4CCC(N5CCOCC5)CC4)cc3)nc(N3CCC(CO)C3)c2c1=O | bbbp+drd2+plogp |
mumoinstruct:train:445e2f3549bc9503 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C(=O)N(C)OC </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition c... | <SMILES> COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C </SMILES> | {"source_smiles": "COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C(=O)N(C)OC", "properties": {"plogp": {"source": 0.4, "target": 1.44, "change": 1.04}, "qed": {"source": 0.31, "target": 0.41, "change": 0.1}, "drd2": {"source": 0.07, "target": 0.34, "change": 0.27}, "bbbp": {"source": 0.51, "target": 0.78,... | bbbp+drd2+plogp | COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C(=O)N(C)OC | COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C | {
"plogp": {
"source": 0.4,
"target": 1.44,
"change": 1.04
},
"qed": {
"source": 0.31,
"target": 0.41,
"change": 0.1
},
"drd2": {
"source": 0.07,
"target": 0.34,
"change": 0.27
},
"bbbp": {
"source": 0.51,
"target": 0.78,
"change": 0.27
},
"mutagenicity"... | 0 | val | seen | COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C | bbbp+drd2+plogp |
mumoinstruct:train:cc4b84fe6b3c45af | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> [NH3+]CC(c1cncn1C1CC1)N1CC[NH+]2CCCCC2C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
You... | <SMILES> Brc1cccc(CC(c2cncn2C2CC2)N2CC[NH+]3CCCCC3C2)c1 </SMILES> | {"source_smiles": "[NH3+]CC(c1cncn1C1CC1)N1CC[NH+]2CCCCC2C1", "properties": {"plogp": {"source": -4.99, "target": -1.36, "change": 3.63}, "qed": {"source": 0.77, "target": 0.79, "change": 0.02}, "drd2": {"source": 0.04, "target": 0.48, "change": 0.44}, "bbbp": {"source": 0.54, "target": 0.85, "change": 0.31}, "mutageni... | bbbp+drd2+plogp | [NH3+]CC(c1cncn1C1CC1)N1CC[NH+]2CCCCC2C1 | Brc1cccc(CC(c2cncn2C2CC2)N2CC[NH+]3CCCCC3C2)c1 | {
"plogp": {
"source": -4.99,
"target": -1.36,
"change": 3.63
},
"qed": {
"source": 0.77,
"target": 0.79,
"change": 0.02
},
"drd2": {
"source": 0.04,
"target": 0.48,
"change": 0.44
},
"bbbp": {
"source": 0.54,
"target": 0.85,
"change": 0.31
},
"mutagenic... | 4 | val | seen | Brc1cccc(CC(c2cncn2C2CC2)N2CC[NH+]3CCCCC3C2)c1 | bbbp+drd2+plogp |
mumoinstruct:train:70a067fd74f8a9e4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)c1ccc2c(C(=O)NCC(O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition ... | <SMILES> O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c2ccccc12 </SMILES> | {"source_smiles": "CS(=O)(=O)c1ccc2c(C(=O)NCC(O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1", "properties": {"plogp": {"source": 0.35, "target": 1.62, "change": 1.27}, "qed": {"source": 0.38, "target": 0.49, "change": 0.11}, "drd2": {"source": 0.42, "target": 0.92, "change": 0.5}, "bbbp": {"source": 0.36, "target": 0.7... | bbbp+drd2+plogp | CS(=O)(=O)c1ccc2c(C(=O)NCC(O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1 | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c2ccccc12 | {
"plogp": {
"source": 0.35,
"target": 1.62,
"change": 1.27
},
"qed": {
"source": 0.38,
"target": 0.49,
"change": 0.11
},
"drd2": {
"source": 0.42,
"target": 0.92,
"change": 0.5
},
"bbbp": {
"source": 0.36,
"target": 0.74,
"change": 0.38
},
"mutagenicity... | 5 | val | seen | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c2ccccc12 | bbbp+drd2+plogp |
mumoinstruct:train:823cca9f44a9cac2 | 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)N3CCC(N4CCN(CC)CC4)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": 0.97, "change": 1.52}, "qed": {"source": 0.6, "target": 0.49, "change": -0.11}, "drd2": {"source": 0.06, "target": 0.36, "change": 0.3}, "bbbp": {"source": 0.43, "target": 0.73, "change": ... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC4(CNC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCN(CC)CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.55,
"target": 0.97,
"change": 1.52
},
"qed": {
"source": 0.6,
"target": 0.49,
"change": -0.11
},
"drd2": {
"source": 0.06,
"target": 0.36,
"change": 0.3
},
"bbbp": {
"source": 0.43,
"target": 0.73,
"change": 0.3
},
"mutagenicity... | 4 | val | seen | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCN(CC)CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:34a6d1b2f9751caf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)C1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penal... | <SMILES> CC(C)CN1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1 </SMILES> | {"source_smiles": "O=C(O)C1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)C1", "properties": {"plogp": {"source": 1.9, "target": 3.31, "change": 1.41}, "qed": {"source": 0.47, "target": 0.42, "change": -0.05}, "drd2": {"source": 0.03, "target": 0.7, "change": 0.67}, "bbbp": {"source": 0.53, "target": 0.83, "change": 0.3},... | bbbp+drd2+plogp | O=C(O)C1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)C1 | CC(C)CN1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1 | {
"plogp": {
"source": 1.9,
"target": 3.31,
"change": 1.41
},
"qed": {
"source": 0.47,
"target": 0.42,
"change": -0.05
},
"drd2": {
"source": 0.03,
"target": 0.7,
"change": 0.67
},
"bbbp": {
"source": 0.53,
"target": 0.83,
"change": 0.3
},
"mutagenicity"... | 1 | val | seen | CC(C)CN1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:8aa1437395b11426 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(C(=O)COc2ccc(OCCNCC(O)COc3ccccc3)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized lo... | <SMILES> OC(CNCCOc1ccccc1)COc1ccccc1 </SMILES> | {"source_smiles": "CN1CCN(C(=O)COc2ccc(OCCNCC(O)COc3ccccc3)cc2)CC1", "properties": {"plogp": {"source": -0.11, "target": 1.01, "change": 1.12}, "qed": {"source": 0.48, "target": 0.69, "change": 0.21}, "drd2": {"source": 0.08, "target": 0.3, "change": 0.22}, "bbbp": {"source": 0.3, "target": 0.52, "change": 0.22}, "muta... | bbbp+drd2+plogp | CN1CCN(C(=O)COc2ccc(OCCNCC(O)COc3ccccc3)cc2)CC1 | OC(CNCCOc1ccccc1)COc1ccccc1 | {
"plogp": {
"source": -0.11,
"target": 1.01,
"change": 1.12
},
"qed": {
"source": 0.48,
"target": 0.69,
"change": 0.21
},
"drd2": {
"source": 0.08,
"target": 0.3,
"change": 0.22
},
"bbbp": {
"source": 0.3,
"target": 0.52,
"change": 0.22
},
"mutagenicity... | 0 | val | seen | OC(CNCCOc1ccccc1)COc1ccccc1 | bbbp+drd2+plogp |
mumoinstruct:train:ed2bcf26212de3fb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccccc1OCCNCC(O)COc1cccc2[nH]nnc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your r... | <SMILES> COc1ccccc1OCCNCC(O)COc1cccc2[nH]ccc12 </SMILES> | {"source_smiles": "COc1ccccc1OCCNCC(O)COc1cccc2[nH]nnc12", "properties": {"plogp": {"source": -0.4, "target": 0.8, "change": 1.2}, "qed": {"source": 0.47, "target": 0.49, "change": 0.02}, "drd2": {"source": 0.12, "target": 0.4, "change": 0.28}, "bbbp": {"source": 0.44, "target": 0.65, "change": 0.21}, "mutagenicity": {... | bbbp+drd2+plogp | COc1ccccc1OCCNCC(O)COc1cccc2[nH]nnc12 | COc1ccccc1OCCNCC(O)COc1cccc2[nH]ccc12 | {
"plogp": {
"source": -0.4,
"target": 0.8,
"change": 1.2
},
"qed": {
"source": 0.47,
"target": 0.49,
"change": 0.02
},
"drd2": {
"source": 0.12,
"target": 0.4,
"change": 0.28
},
"bbbp": {
"source": 0.44,
"target": 0.65,
"change": 0.21
},
"mutagenicity":... | 0 | val | seen | COc1ccccc1OCCNCC(O)COc1cccc2[nH]ccc12 | bbbp+drd2+plogp |
mumoinstruct:train:3db5894c41f68dfe | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(CN1CCOCC1)[NH+]1CC=C(c2ccc(O)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your... | <SMILES> CC(CN1CCOCC1)[NH+]1CC=C(c2ccc(-c3nc4ccccc4s3)cc2)CC1 </SMILES> | {"source_smiles": "CC(CN1CCOCC1)[NH+]1CC=C(c2ccc(O)cc2)CC1", "properties": {"plogp": {"source": -2.28, "target": -0.23, "change": 2.05}, "qed": {"source": 0.86, "target": 0.69, "change": -0.17}, "drd2": {"source": 0.06, "target": 0.3, "change": 0.24}, "bbbp": {"source": 0.4, "target": 0.69, "change": 0.29}, "mutagenici... | bbbp+drd2+plogp | CC(CN1CCOCC1)[NH+]1CC=C(c2ccc(O)cc2)CC1 | CC(CN1CCOCC1)[NH+]1CC=C(c2ccc(-c3nc4ccccc4s3)cc2)CC1 | {
"plogp": {
"source": -2.28,
"target": -0.23,
"change": 2.05
},
"qed": {
"source": 0.86,
"target": 0.69,
"change": -0.17
},
"drd2": {
"source": 0.06,
"target": 0.3,
"change": 0.24
},
"bbbp": {
"source": 0.4,
"target": 0.69,
"change": 0.29
},
"mutagenici... | 1 | val | seen | CC(CN1CCOCC1)[NH+]1CC=C(c2ccc(-c3nc4ccccc4s3)cc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:eb35bbc8f6b90137 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penal... | <SMILES> COCCCN1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncc2)CC1 </SMILES> | {"source_smiles": "NS(=O)(=O)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncc2)CC1", "properties": {"plogp": {"source": 1.27, "target": 2.71, "change": 1.44}, "qed": {"source": 0.68, "target": 0.56, "change": -0.12}, "drd2": {"source": 0.02, "target": 0.95, "change": 0.93}, "bbbp": {"source": 0.65, "target": 0.91, "change": 0.2... | bbbp+drd2+plogp | NS(=O)(=O)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncc2)CC1 | COCCCN1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncc2)CC1 | {
"plogp": {
"source": 1.27,
"target": 2.71,
"change": 1.44
},
"qed": {
"source": 0.68,
"target": 0.56,
"change": -0.12
},
"drd2": {
"source": 0.02,
"target": 0.95,
"change": 0.93
},
"bbbp": {
"source": 0.65,
"target": 0.91,
"change": 0.26
},
"mutagenici... | 5 | val | seen | COCCCN1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:67a13748b2d2dbe7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC1CCN(c2ncc(Nc3c(C(=O)C4CC4)cnc4ccc(-c5cc(Cl)c(O)c(Cl)c5)cc34)cn2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition co... | <SMILES> CN1CCN(Cc2ccc(Nc3c(C(=O)C4CC4)cnc4ccc(-c5cc(Cl)c(O)c(Cl)c5)cc34)cc2)CC1 </SMILES> | {"source_smiles": "NC1CCN(c2ncc(Nc3c(C(=O)C4CC4)cnc4ccc(-c5cc(Cl)c(O)c(Cl)c5)cc34)cn2)CC1", "properties": {"plogp": {"source": 2.78, "target": 3.84, "change": 1.06}, "qed": {"source": 0.25, "target": 0.24, "change": -0.01}, "drd2": {"source": 0.03, "target": 0.29, "change": 0.26}, "bbbp": {"source": 0.47, "target": 0.7... | bbbp+drd2+plogp | NC1CCN(c2ncc(Nc3c(C(=O)C4CC4)cnc4ccc(-c5cc(Cl)c(O)c(Cl)c5)cc34)cn2)CC1 | CN1CCN(Cc2ccc(Nc3c(C(=O)C4CC4)cnc4ccc(-c5cc(Cl)c(O)c(Cl)c5)cc34)cc2)CC1 | {
"plogp": {
"source": 2.78,
"target": 3.84,
"change": 1.06
},
"qed": {
"source": 0.25,
"target": 0.24,
"change": -0.01
},
"drd2": {
"source": 0.03,
"target": 0.29,
"change": 0.26
},
"bbbp": {
"source": 0.47,
"target": 0.7,
"change": 0.23
},
"mutagenicit... | 1 | val | seen | CN1CCN(Cc2ccc(Nc3c(C(=O)C4CC4)cnc4ccc(-c5cc(Cl)c(O)c(Cl)c5)cc34)cc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:4d3440a93470715c | 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)cc2c1NC1CCC(NC(=O)C(C)N)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffici... | <SMILES> CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1NC1CCC(CN2CCN(C)CC2)CC1 </SMILES> | {"source_smiles": "CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1NC1CCC(NC(=O)C(C)N)CC1", "properties": {"plogp": {"source": 2.05, "target": 3.25, "change": 1.2}, "qed": {"source": 0.33, "target": 0.36, "change": 0.03}, "drd2": {"source": 0.06, "target": 0.46, "change": 0.4}, "bbbp": {"source": 0.49, "target": 0.84, "chang... | bbbp+drd2+plogp | CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1NC1CCC(NC(=O)C(C)N)CC1 | CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1NC1CCC(CN2CCN(C)CC2)CC1 | {
"plogp": {
"source": 2.05,
"target": 3.25,
"change": 1.2
},
"qed": {
"source": 0.33,
"target": 0.36,
"change": 0.03
},
"drd2": {
"source": 0.06,
"target": 0.46,
"change": 0.4
},
"bbbp": {
"source": 0.49,
"target": 0.84,
"change": 0.35
},
"mutagenicity"... | 1 | val | seen | CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1NC1CCC(CN2CCN(C)CC2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:cbb427a9b114af20 | 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(CC4CC4)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": 1.43, "change": 1.88}, "qed": {"source": 0.59, "target": 0.53, "change": -0.06}, "drd2": {"source": 0.01, "target": 0.57, "change": 0.56}, "bbbp": {"source": 0.34, "target": 0.81, "change": ... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.45,
"target": 1.43,
"change": 1.88
},
"qed": {
"source": 0.59,
"target": 0.53,
"change": -0.06
},
"drd2": {
"source": 0.01,
"target": 0.57,
"change": 0.56
},
"bbbp": {
"source": 0.34,
"target": 0.81,
"change": 0.47
},
"mutagenic... | 2 | val | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:4b50b4a42196b0d5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient... | <SMILES> O=C(C=Cc1ccccc1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -19.42, "change": 2.18}, "qed": {"source": 0.34, "target": 0.58, "change": 0.24}, "drd2": {"source": 0.06, "target": 0.3, "change": 0.24}, "bbbp": {"source": 0.52, "target": 0.8, "chang... | bbbp+drd2+plogp | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | O=C(C=Cc1ccccc1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -21.6,
"target": -19.42,
"change": 2.18
},
"qed": {
"source": 0.34,
"target": 0.58,
"change": 0.24
},
"drd2": {
"source": 0.06,
"target": 0.3,
"change": 0.24
},
"bbbp": {
"source": 0.52,
"target": 0.8,
"change": 0.28
},
"mutagenici... | 5 | val | seen | O=C(C=Cc1ccccc1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | bbbp+drd2+plogp |
mumoinstruct:train:f9116bb153d89146 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)=CCc1cc(C(=O)Nc2cc3ccc(OC4CC(O)CO4)c(C)c3oc2=O)ccc1O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pe... | <SMILES> CCCN(CCC)CCCOc1ccc2cc(NC(=O)c3ccc(O)c(CC=C(C)C)c3)c(=O)oc2c1C </SMILES> | {"source_smiles": "CC(C)=CCc1cc(C(=O)Nc2cc3ccc(OC4CC(O)CO4)c(C)c3oc2=O)ccc1O", "properties": {"plogp": {"source": 0.46, "target": 3.22, "change": 2.76}, "qed": {"source": 0.37, "target": 0.15, "change": -0.22}, "drd2": {"source": 0.0, "target": 0.23, "change": 0.23}, "bbbp": {"source": 0.17, "target": 0.58, "change": 0... | bbbp+drd2+plogp | CC(C)=CCc1cc(C(=O)Nc2cc3ccc(OC4CC(O)CO4)c(C)c3oc2=O)ccc1O | CCCN(CCC)CCCOc1ccc2cc(NC(=O)c3ccc(O)c(CC=C(C)C)c3)c(=O)oc2c1C | {
"plogp": {
"source": 0.46,
"target": 3.22,
"change": 2.76
},
"qed": {
"source": 0.37,
"target": 0.15,
"change": -0.22
},
"drd2": {
"source": 0,
"target": 0.23,
"change": 0.23
},
"bbbp": {
"source": 0.17,
"target": 0.58,
"change": 0.41
},
"mutagenicity"... | 5 | val | seen | CCCN(CCC)CCCOc1ccc2cc(NC(=O)c3ccc(O)c(CC=C(C)C)c3)c(=O)oc2c1C | bbbp+drd2+plogp |
mumoinstruct:train:67674b660456cf0a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(c2ccc(CNC(=O)c3ccc(-c4cnn(C)c4)c4ccoc34)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penal... | <SMILES> CN1CCN(c2ccc(CNC(=O)c3ccc(-c4ccc(F)c(F)c4)c4ccoc34)cc2)CC1 </SMILES> | {"source_smiles": "CN1CCN(c2ccc(CNC(=O)c3ccc(-c4cnn(C)c4)c4ccoc34)cc2)CC1", "properties": {"plogp": {"source": 1.57, "target": 2.77, "change": 1.2}, "qed": {"source": 0.53, "target": 0.45, "change": -0.08}, "drd2": {"source": 0.04, "target": 0.35, "change": 0.31}, "bbbp": {"source": 0.59, "target": 0.83, "change": 0.24... | bbbp+drd2+plogp | CN1CCN(c2ccc(CNC(=O)c3ccc(-c4cnn(C)c4)c4ccoc34)cc2)CC1 | CN1CCN(c2ccc(CNC(=O)c3ccc(-c4ccc(F)c(F)c4)c4ccoc34)cc2)CC1 | {
"plogp": {
"source": 1.57,
"target": 2.77,
"change": 1.2
},
"qed": {
"source": 0.53,
"target": 0.45,
"change": -0.08
},
"drd2": {
"source": 0.04,
"target": 0.35,
"change": 0.31
},
"bbbp": {
"source": 0.59,
"target": 0.83,
"change": 0.24
},
"mutagenicit... | 1 | val | seen | CN1CCN(c2ccc(CNC(=O)c3ccc(-c4ccc(F)c(F)c4)c4ccoc34)cc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:17a813dfd736bda8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(CN2CCN(Cc3ccc(C(=O)N=C(N)N)cc3)CC2)c(OC)c1OC </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penaliz... | <SMILES> COc1ccc(CN2CCN(Cc3ccc(Br)cc3)CC2)c(OC)c1OC </SMILES> | {"source_smiles": "COc1ccc(CN2CCN(Cc3ccc(C(=O)N=C(N)N)cc3)CC2)c(OC)c1OC", "properties": {"plogp": {"source": 0.35, "target": 2.38, "change": 2.03}, "qed": {"source": 0.47, "target": 0.66, "change": 0.19}, "drd2": {"source": 0.03, "target": 0.25, "change": 0.22}, "bbbp": {"source": 0.56, "target": 0.98, "change": 0.42},... | bbbp+drd2+plogp | COc1ccc(CN2CCN(Cc3ccc(C(=O)N=C(N)N)cc3)CC2)c(OC)c1OC | COc1ccc(CN2CCN(Cc3ccc(Br)cc3)CC2)c(OC)c1OC | {
"plogp": {
"source": 0.35,
"target": 2.38,
"change": 2.03
},
"qed": {
"source": 0.47,
"target": 0.66,
"change": 0.19
},
"drd2": {
"source": 0.03,
"target": 0.25,
"change": 0.22
},
"bbbp": {
"source": 0.56,
"target": 0.98,
"change": 0.42
},
"mutagenicit... | 4 | val | seen | COc1ccc(CN2CCN(Cc3ccc(Br)cc3)CC2)c(OC)c1OC | bbbp+drd2+plogp |
mumoinstruct:train:9464236c70651c46 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized l... | <SMILES> N#CCCN1CCC(n2c(C3CC3)nc3cnc4[nH]ccc4c32)CC1 </SMILES> | {"source_smiles": "CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1", "properties": {"plogp": {"source": -0.37, "target": 1.02, "change": 1.39}, "qed": {"source": 0.65, "target": 0.79, "change": 0.14}, "drd2": {"source": 0.09, "target": 0.67, "change": 0.58}, "bbbp": {"source": 0.71, "target": 0.93, "change": 0.22}, "m... | bbbp+drd2+plogp | CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1 | N#CCCN1CCC(n2c(C3CC3)nc3cnc4[nH]ccc4c32)CC1 | {
"plogp": {
"source": -0.37,
"target": 1.02,
"change": 1.39
},
"qed": {
"source": 0.65,
"target": 0.79,
"change": 0.14
},
"drd2": {
"source": 0.09,
"target": 0.67,
"change": 0.58
},
"bbbp": {
"source": 0.71,
"target": 0.93,
"change": 0.22
},
"mutagenici... | 0 | val | seen | N#CCCN1CCC(n2c(C3CC3)nc3cnc4[nH]ccc4c32)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:4f48e96d768284de | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)c4cc(C(=O)O)no4)CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffici... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(C)o4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)c4cc(C(=O)O)no4)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -0.97, "target": 0.35, "change": 1.32}, "qed": {"source": 0.62, "target": 0.76, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.28, "change": 0.28}, "bbbp": {"source": 0.17, "target": 0.55, "cha... | bbbp+drd2+plogp | CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)c4cc(C(=O)O)no4)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(C)o4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -0.97,
"target": 0.35,
"change": 1.32
},
"qed": {
"source": 0.62,
"target": 0.76,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0.28,
"change": 0.28
},
"bbbp": {
"source": 0.17,
"target": 0.55,
"change": 0.38
},
"mutagenicity"... | 4 | val | seen | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(C)o4)CC3)c(F)c2)C(=O)O1 | bbbp+drd2+plogp |
mumoinstruct:train:baa1a5ad0454c5a1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=N)NC(=O)N1CCN(c2ccc(N3CC(CNC(C)=O)OC3=O)cc2F)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penaliz... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Cl)o4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=N)NC(=O)N1CCN(c2ccc(N3CC(CNC(C)=O)OC3=O)cc2F)CC1", "properties": {"plogp": {"source": -0.93, "target": 0.47, "change": 1.4}, "qed": {"source": 0.5, "target": 0.73, "change": 0.23}, "drd2": {"source": 0.0, "target": 0.51, "change": 0.51}, "bbbp": {"source": 0.45, "target": 0.66, "change": 0.21}, "... | bbbp+drd2+plogp | CC(=N)NC(=O)N1CCN(c2ccc(N3CC(CNC(C)=O)OC3=O)cc2F)CC1 | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Cl)o4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -0.93,
"target": 0.47,
"change": 1.4
},
"qed": {
"source": 0.5,
"target": 0.73,
"change": 0.23
},
"drd2": {
"source": 0,
"target": 0.51,
"change": 0.51
},
"bbbp": {
"source": 0.45,
"target": 0.66,
"change": 0.21
},
"mutagenicity": ... | 1 | val | seen | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Cl)o4)CC3)c(F)c2)C(=O)O1 | bbbp+drd2+plogp |
mumoinstruct:train:a31055131df37b5d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1Nc1cnc(N2CCNCC2)nc1)C1CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffic... | <SMILES> CN1CCN(Cc2ccc(Nc3c(C(=O)C4CC4)cnc4ccc(-c5cc(Cl)c(O)c(Cl)c5)cc34)cc2)CC1 </SMILES> | {"source_smiles": "O=C(c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1Nc1cnc(N2CCNCC2)nc1)C1CC1", "properties": {"plogp": {"source": 2.46, "target": 3.84, "change": 1.38}, "qed": {"source": 0.28, "target": 0.24, "change": -0.04}, "drd2": {"source": 0.05, "target": 0.29, "change": 0.24}, "bbbp": {"source": 0.37, "target": 0.7, "ch... | bbbp+drd2+plogp | O=C(c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1Nc1cnc(N2CCNCC2)nc1)C1CC1 | CN1CCN(Cc2ccc(Nc3c(C(=O)C4CC4)cnc4ccc(-c5cc(Cl)c(O)c(Cl)c5)cc34)cc2)CC1 | {
"plogp": {
"source": 2.46,
"target": 3.84,
"change": 1.38
},
"qed": {
"source": 0.28,
"target": 0.24,
"change": -0.04
},
"drd2": {
"source": 0.05,
"target": 0.29,
"change": 0.24
},
"bbbp": {
"source": 0.37,
"target": 0.7,
"change": 0.33
},
"mutagenicit... | 1 | val | seen | CN1CCN(Cc2ccc(Nc3c(C(=O)C4CC4)cnc4ccc(-c5cc(Cl)c(O)c(Cl)c5)cc34)cc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:cc7f93f5fb979f9f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)c(OC)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(CCOC)CC3)c(OC)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)c(OC)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.88, "target": 0.48, "change": 1.36}, "qed": {"source": 0.58, "target": 0.49, "change": -0.09}, "drd2": {"source": 0.01, "target": 0.28, "change": 0.27}, "bbbp": {"source": 0.25, "target": 0.47, "change": ... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)c(OC)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(CCOC)CC3)c(OC)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.88,
"target": 0.48,
"change": 1.36
},
"qed": {
"source": 0.58,
"target": 0.49,
"change": -0.09
},
"drd2": {
"source": 0.01,
"target": 0.28,
"change": 0.27
},
"bbbp": {
"source": 0.25,
"target": 0.47,
"change": 0.22
},
"mutagenic... | 4 | val | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(CCOC)CC3)c(OC)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:f7844c81310fbcb5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#Cc1cc(-c2ccnc(Nc3ccc(N4CCOCC4)nn3)c2)ccc1OC1CCOCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penaliz... | <SMILES> CN1CCC(c2ccnc(Nc3cc(-c4ccc(OC5CCOCC5)c(C#N)c4)ccn3)c2)CC1 </SMILES> | {"source_smiles": "N#Cc1cc(-c2ccnc(Nc3ccc(N4CCOCC4)nn3)c2)ccc1OC1CCOCC1", "properties": {"plogp": {"source": 1.28, "target": 2.32, "change": 1.04}, "qed": {"source": 0.59, "target": 0.54, "change": -0.05}, "drd2": {"source": 0.02, "target": 0.44, "change": 0.42}, "bbbp": {"source": 0.25, "target": 0.6, "change": 0.35},... | bbbp+drd2+plogp | N#Cc1cc(-c2ccnc(Nc3ccc(N4CCOCC4)nn3)c2)ccc1OC1CCOCC1 | CN1CCC(c2ccnc(Nc3cc(-c4ccc(OC5CCOCC5)c(C#N)c4)ccn3)c2)CC1 | {
"plogp": {
"source": 1.28,
"target": 2.32,
"change": 1.04
},
"qed": {
"source": 0.59,
"target": 0.54,
"change": -0.05
},
"drd2": {
"source": 0.02,
"target": 0.44,
"change": 0.42
},
"bbbp": {
"source": 0.25,
"target": 0.6,
"change": 0.35
},
"mutagenicit... | 0 | val | seen | CN1CCC(c2ccnc(Nc3cc(-c4ccc(OC5CCOCC5)c(C#N)c4)ccn3)c2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:ea16df32da754eaf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cccnc1CN1CCC2(CC1)CC(C(=O)O)N(c1ccc(-c3ccccc3)cc1)C2=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pe... | <SMILES> Cc1cccnc1CN1CCC2(CC1)CCN(c1ccc(-c3ccccc3)cc1)C2=O </SMILES> | {"source_smiles": "Cc1cccnc1CN1CCC2(CC1)CC(C(=O)O)N(c1ccc(-c3ccccc3)cc1)C2=O", "properties": {"plogp": {"source": 1.12, "target": 2.32, "change": 1.2}, "qed": {"source": 0.61, "target": 0.6, "change": -0.01}, "drd2": {"source": 0.15, "target": 0.43, "change": 0.28}, "bbbp": {"source": 0.69, "target": 0.97, "change": 0.... | bbbp+drd2+plogp | Cc1cccnc1CN1CCC2(CC1)CC(C(=O)O)N(c1ccc(-c3ccccc3)cc1)C2=O | Cc1cccnc1CN1CCC2(CC1)CCN(c1ccc(-c3ccccc3)cc1)C2=O | {
"plogp": {
"source": 1.12,
"target": 2.32,
"change": 1.2
},
"qed": {
"source": 0.61,
"target": 0.6,
"change": -0.01
},
"drd2": {
"source": 0.15,
"target": 0.43,
"change": 0.28
},
"bbbp": {
"source": 0.69,
"target": 0.97,
"change": 0.28
},
"mutagenicity... | 4 | val | seen | Cc1cccnc1CN1CCC2(CC1)CCN(c1ccc(-c3ccccc3)cc1)C2=O | bbbp+drd2+plogp |
mumoinstruct:train:99fa9e51e45ffa76 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(N2CCOCC2)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (... | <SMILES> O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(Cl)cc1 </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(N2CCOCC2)nc1", "properties": {"plogp": {"source": 0.71, "target": 2.04, "change": 1.33}, "qed": {"source": 0.6, "target": 0.69, "change": 0.09}, "drd2": {"source": 0.46, "target": 1.0, "change": 0.54}, "bbbp": {"source": 0.67, "target": 0.93, "change": 0... | bbbp+drd2+plogp | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(N2CCOCC2)nc1 | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(Cl)cc1 | {
"plogp": {
"source": 0.71,
"target": 2.04,
"change": 1.33
},
"qed": {
"source": 0.6,
"target": 0.69,
"change": 0.09
},
"drd2": {
"source": 0.46,
"target": 1,
"change": 0.54
},
"bbbp": {
"source": 0.67,
"target": 0.93,
"change": 0.26
},
"mutagenicity": ... | 4 | val | seen | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(Cl)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:d1607077f772de2a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-wate... | <SMILES> CCC(=N)NCc1ccc2[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": -19.14, "change": 9.67}, "qed": {"source": 0.26, "target": 0.27, "change": 0.01}, "drd2": {"source": 0.04, "target": 0.51, "change": 0.47}, "bbbp": {"source": 0.... | bbbp+drd2+plogp | Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 | CCC(=N)NCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -28.81,
"target": -19.14,
"change": 9.67
},
"qed": {
"source": 0.26,
"target": 0.27,
"change": 0.01
},
"drd2": {
"source": 0.04,
"target": 0.51,
"change": 0.47
},
"bbbp": {
"source": 0.57,
"target": 0.85,
"change": 0.28
},
"mutagen... | 0 | val | seen | CCC(=N)NCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | bbbp+drd2+plogp |
mumoinstruct:train:bae3654e22320292 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)CC1CC(O)C(O)CN1C3 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized... | <SMILES> COc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)CC1CCN(C2CC2)CN1C3 </SMILES> | {"source_smiles": "COc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)CC1CC(O)C(O)CN1C3", "properties": {"plogp": {"source": -0.22, "target": 1.5, "change": 1.72}, "qed": {"source": 0.65, "target": 0.58, "change": -0.07}, "drd2": {"source": 0.06, "target": 0.33, "change": 0.27}, "bbbp": {"source": 0.71, "target": 0.98, "change": 0.27}, ... | bbbp+drd2+plogp | COc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)CC1CC(O)C(O)CN1C3 | COc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)CC1CCN(C2CC2)CN1C3 | {
"plogp": {
"source": -0.22,
"target": 1.5,
"change": 1.72
},
"qed": {
"source": 0.65,
"target": 0.58,
"change": -0.07
},
"drd2": {
"source": 0.06,
"target": 0.33,
"change": 0.27
},
"bbbp": {
"source": 0.71,
"target": 0.98,
"change": 0.27
},
"mutagenici... | 5 | val | seen | COc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)CC1CCN(C2CC2)CN1C3 | bbbp+drd2+plogp |
mumoinstruct:train:313a015c1acb54d9 | 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)nc21 </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)nc21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(N)C3)nc21", "properties": {"plogp": {"source": -0.94, "target": 1.14, "change": 2.08}, "qed": {"source": 0.87, "target": 0.7, "change": -0.17}, "drd2": {"source": 0.01, "target": 0.22, "change": 0.21}, "bbbp": {"source": 0.37, "target": 0.63, "change": 0.26}, "mutage... | bbbp+drd2+plogp | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(N)C3)nc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)nc21 | {
"plogp": {
"source": -0.94,
"target": 1.14,
"change": 2.08
},
"qed": {
"source": 0.87,
"target": 0.7,
"change": -0.17
},
"drd2": {
"source": 0.01,
"target": 0.22,
"change": 0.21
},
"bbbp": {
"source": 0.37,
"target": 0.63,
"change": 0.26
},
"mutagenici... | 2 | val | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)nc21 | 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)cccc5C(F)(F)F)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": 1.75, "change": 1.65}, "qed": {"source": 0.51, "target": 0.32, "change": -0.19}, "drd2": {"source": 0.16, "target": 0.52, "change": 0.36}, "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)cccc5C(F)(F)F)C4)CC3C(=O)O)c2c1 | {
"plogp": {
"source": 0.1,
"target": 1.75,
"change": 1.65
},
"qed": {
"source": 0.51,
"target": 0.32,
"change": -0.19
},
"drd2": {
"source": 0.16,
"target": 0.52,
"change": 0.36
},
"bbbp": {
"source": 0.71,
"target": 0.91,
"change": 0.2
},
"mutagenicity... | 0 | val | seen | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5c(F)cccc5C(F)(F)F)C4)CC3C(=O)O)c2c1 | bbbp+drd2+plogp |
mumoinstruct:train:4013f0717fe1ce09 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1C(N)CN1c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)... | <SMILES> CC(C)(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 </SMILES> | {"source_smiles": "CC1C(N)CN1c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1", "properties": {"plogp": {"source": -0.92, "target": 1.2, "change": 2.12}, "qed": {"source": 0.89, "target": 0.88, "change": -0.01}, "drd2": {"source": 0.01, "target": 0.24, "change": 0.23}, "bbbp": {"source": 0.43, "target": 0.7, "change": 0.27}, "mutage... | bbbp+drd2+plogp | CC1C(N)CN1c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1 | CC(C)(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | {
"plogp": {
"source": -0.92,
"target": 1.2,
"change": 2.12
},
"qed": {
"source": 0.89,
"target": 0.88,
"change": -0.01
},
"drd2": {
"source": 0.01,
"target": 0.24,
"change": 0.23
},
"bbbp": {
"source": 0.43,
"target": 0.7,
"change": 0.27
},
"mutagenicit... | 0 | val | seen | CC(C)(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:bedcccaa72c2a699 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2CS(=O)(=O)N3)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition ... | <SMILES> COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2CCC3C)n1 </SMILES> | {"source_smiles": "COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2CS(=O)(=O)N3)n1", "properties": {"plogp": {"source": 1.22, "target": 2.29, "change": 1.07}, "qed": {"source": 0.37, "target": 0.37, "change": 0.0}, "drd2": {"source": 0.11, "target": 0.44, "change": 0.33}, "bbbp": {"source": 0.65, "target": 0.8... | bbbp+drd2+plogp | COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2CS(=O)(=O)N3)n1 | COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2CCC3C)n1 | {
"plogp": {
"source": 1.22,
"target": 2.29,
"change": 1.07
},
"qed": {
"source": 0.37,
"target": 0.37,
"change": 0
},
"drd2": {
"source": 0.11,
"target": 0.44,
"change": 0.33
},
"bbbp": {
"source": 0.65,
"target": 0.87,
"change": 0.22
},
"mutagenicity":... | 0 | val | seen | COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2CCC3C)n1 | 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(Cc1cccs1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -19.78, "change": 1.82}, "qed": {"source": 0.34, "target": 0.63, "change": 0.29}, "drd2": {"source": 0.06, "target": 0.73, "change": 0.67}, "bbbp": {"source": 0.52, "target": 0.84, "cha... | bbbp+drd2+plogp | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | O=C(Cc1cccs1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -21.6,
"target": -19.78,
"change": 1.82
},
"qed": {
"source": 0.34,
"target": 0.63,
"change": 0.29
},
"drd2": {
"source": 0.06,
"target": 0.73,
"change": 0.67
},
"bbbp": {
"source": 0.52,
"target": 0.84,
"change": 0.32
},
"mutageni... | 0 | val | seen | O=C(Cc1cccs1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | bbbp+drd2+plogp |
mumoinstruct:train:5b005fc89996ddae | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(CCNCC(O)COc2ccc(O)c(CO)c2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your r... | <SMILES> COc1ccc(CCNCC(O)COc2cccc(Br)c2)cc1 </SMILES> | {"source_smiles": "COc1ccc(CCNCC(O)COc2ccc(O)c(CO)c2)cc1", "properties": {"plogp": {"source": 0.11, "target": 1.43, "change": 1.32}, "qed": {"source": 0.49, "target": 0.66, "change": 0.17}, "drd2": {"source": 0.2, "target": 0.42, "change": 0.22}, "bbbp": {"source": 0.14, "target": 0.54, "change": 0.4}, "mutagenicity": ... | bbbp+drd2+plogp | COc1ccc(CCNCC(O)COc2ccc(O)c(CO)c2)cc1 | COc1ccc(CCNCC(O)COc2cccc(Br)c2)cc1 | {
"plogp": {
"source": 0.11,
"target": 1.43,
"change": 1.32
},
"qed": {
"source": 0.49,
"target": 0.66,
"change": 0.17
},
"drd2": {
"source": 0.2,
"target": 0.42,
"change": 0.22
},
"bbbp": {
"source": 0.14,
"target": 0.54,
"change": 0.4
},
"mutagenicity"... | 5 | val | seen | COc1ccc(CCNCC(O)COc2cccc(Br)c2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:f239186301874f71 | 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(=O)O)C(N)=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)N1Cc2ccccc2CC1C </SMILES> | {"source_smiles": "Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(CC(=O)O)C(N)=O", "properties": {"plogp": {"source": -1.97, "target": 0.32, "change": 2.29}, "qed": {"source": 0.36, "target": 0.9, "change": 0.54}, "drd2": {"source": 0.01, "target": 0.24, "change": 0.23}, "bbbp": {"source": 0.24, "target": 0.82, "change... | bbbp+drd2+plogp | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(CC(=O)O)C(N)=O | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C | {
"plogp": {
"source": -1.97,
"target": 0.32,
"change": 2.29
},
"qed": {
"source": 0.36,
"target": 0.9,
"change": 0.54
},
"drd2": {
"source": 0.01,
"target": 0.24,
"change": 0.23
},
"bbbp": {
"source": 0.24,
"target": 0.82,
"change": 0.58
},
"mutagenicit... | 1 | val | seen | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C | bbbp+drd2+plogp |
mumoinstruct:train:be721f5b864ea1da | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CC4(CNC4)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CC4(CNC4)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.18, "target": 1.52, "change": 1.7}, "qed": {"source": 0.59, "target": 0.54, "change": -0.05}, "drd2": {"source": 0.06, "target": 0.46, "change": 0.4}, "bbbp": {"source": 0.38, "target": 0.79, "change":... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC4(CNC4)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.18,
"target": 1.52,
"change": 1.7
},
"qed": {
"source": 0.59,
"target": 0.54,
"change": -0.05
},
"drd2": {
"source": 0.06,
"target": 0.46,
"change": 0.4
},
"bbbp": {
"source": 0.38,
"target": 0.79,
"change": 0.41
},
"mutagenicit... | 2 | val | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:d0efa73803e9f290 | 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(CNCCCNc1nccs1)O2 </SMILES> | {"source_smiles": "c1ccc2c(c1)CCC(CNCCCNC1=NCCN1)O2", "properties": {"plogp": {"source": -0.97, "target": 0.71, "change": 1.68}, "qed": {"source": 0.68, "target": 0.77, "change": 0.09}, "drd2": {"source": 0.07, "target": 0.86, "change": 0.79}, "bbbp": {"source": 0.73, "target": 0.97, "change": 0.24}, "mutagenicity": {"... | bbbp+drd2+plogp | c1ccc2c(c1)CCC(CNCCCNC1=NCCN1)O2 | c1ccc2c(c1)CCC(CNCCCNc1nccs1)O2 | {
"plogp": {
"source": -0.97,
"target": 0.71,
"change": 1.68
},
"qed": {
"source": 0.68,
"target": 0.77,
"change": 0.09
},
"drd2": {
"source": 0.07,
"target": 0.86,
"change": 0.79
},
"bbbp": {
"source": 0.73,
"target": 0.97,
"change": 0.24
},
"mutagenici... | 4 | val | seen | c1ccc2c(c1)CCC(CNCCCNc1nccs1)O2 | bbbp+drd2+plogp |
mumoinstruct:train:f55ef0a15db6a5d1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccn[nH]5)C4)CC3C(=O)O)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (p... | <SMILES> COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5c(F)ccc(Cl)c5F)C4)CC3C(=O)O)c2c1 </SMILES> | {"source_smiles": "COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccn[nH]5)C4)CC3C(=O)O)c2c1", "properties": {"plogp": {"source": 0.09, "target": 1.64, "change": 1.55}, "qed": {"source": 0.47, "target": 0.34, "change": -0.13}, "drd2": {"source": 0.29, "target": 0.55, "change": 0.26}, "bbbp": {"source": 0.62, "target": 0.88, "change":... | bbbp+drd2+plogp | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccn[nH]5)C4)CC3C(=O)O)c2c1 | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5c(F)ccc(Cl)c5F)C4)CC3C(=O)O)c2c1 | {
"plogp": {
"source": 0.09,
"target": 1.64,
"change": 1.55
},
"qed": {
"source": 0.47,
"target": 0.34,
"change": -0.13
},
"drd2": {
"source": 0.29,
"target": 0.55,
"change": 0.26
},
"bbbp": {
"source": 0.62,
"target": 0.88,
"change": 0.26
},
"mutagenici... | 1 | val | seen | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5c(F)ccc(Cl)c5F)C4)CC3C(=O)O)c2c1 | bbbp+drd2+plogp |
mumoinstruct:train:b5f36ce3e18ec2a9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cc(CN2CCC(c3cc[nH]n3)CC2)c2ccccn2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP... | <SMILES> O=C(O)c1cc(CN2CCC(c3cccc(F)c3)CC2)c2ccccn2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cc(CN2CCC(c3cc[nH]n3)CC2)c2ccccn2c1=O", "properties": {"plogp": {"source": 0.13, "target": 1.75, "change": 1.62}, "qed": {"source": 0.75, "target": 0.75, "change": 0.0}, "drd2": {"source": 0.07, "target": 0.47, "change": 0.4}, "bbbp": {"source": 0.45, "target": 0.88, "change": 0.43}, "mutagen... | bbbp+drd2+plogp | O=C(O)c1cc(CN2CCC(c3cc[nH]n3)CC2)c2ccccn2c1=O | O=C(O)c1cc(CN2CCC(c3cccc(F)c3)CC2)c2ccccn2c1=O | {
"plogp": {
"source": 0.13,
"target": 1.75,
"change": 1.62
},
"qed": {
"source": 0.75,
"target": 0.75,
"change": 0
},
"drd2": {
"source": 0.07,
"target": 0.47,
"change": 0.4
},
"bbbp": {
"source": 0.45,
"target": 0.88,
"change": 0.43
},
"mutagenicity": ... | 2 | val | seen | O=C(O)c1cc(CN2CCC(c3cccc(F)c3)CC2)c2ccccn2c1=O | bbbp+drd2+plogp |
mumoinstruct:train:dc6f566dc919ad59 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CC(C)NC(C)C3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CC(C)NC(C)C3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.22, "target": 1.06, "change": 1.28}, "qed": {"source": 0.59, "target": 0.56, "change": -0.03}, "drd2": {"source": 0.04, "target": 0.57, "change": 0.53}, "bbbp": {"source": 0.39, "target": 0.86, "change... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC(C)NC(C)C3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.22,
"target": 1.06,
"change": 1.28
},
"qed": {
"source": 0.59,
"target": 0.56,
"change": -0.03
},
"drd2": {
"source": 0.04,
"target": 0.57,
"change": 0.53
},
"bbbp": {
"source": 0.39,
"target": 0.86,
"change": 0.47
},
"mutagenic... | 1 | val | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:481abca0a800003c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC1CN(c2nc(N)c(C(=O)NCCO)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffici... | <SMILES> CCC1CN(c2nc(N)c(C(=O)NCCO)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1 </SMILES> | {"source_smiles": "CCC1CN(c2nc(N)c(C(=O)NCCO)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1", "properties": {"plogp": {"source": -1.2, "target": 0.12, "change": 1.32}, "qed": {"source": 0.36, "target": 0.47, "change": 0.11}, "drd2": {"source": 0.2, "target": 0.67, "change": 0.47}, "bbbp": {"source": 0.47, "target": 0.88, "chan... | bbbp+drd2+plogp | CCC1CN(c2nc(N)c(C(=O)NCCO)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1 | CCC1CN(c2nc(N)c(C(=O)NCCO)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1 | {
"plogp": {
"source": -1.2,
"target": 0.12,
"change": 1.32
},
"qed": {
"source": 0.36,
"target": 0.47,
"change": 0.11
},
"drd2": {
"source": 0.2,
"target": 0.67,
"change": 0.47
},
"bbbp": {
"source": 0.47,
"target": 0.88,
"change": 0.41
},
"mutagenicity... | 2 | val | seen | CCC1CN(c2nc(N)c(C(=O)NCCO)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:c56344612c86f57f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)C(CN1CCN(c2cccc(O)c2)C(C)C1)NC(=O)C1Cc2ccc(O)cc2CN1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pen... | <SMILES> CC(C)C(CN1CCC(c2cccc(F)c2)CC1)NC(=O)C1Cc2ccc(O)cc2CN1 </SMILES> | {"source_smiles": "CC(C)C(CN1CCN(c2cccc(O)c2)C(C)C1)NC(=O)C1Cc2ccc(O)cc2CN1", "properties": {"plogp": {"source": -0.63, "target": 0.58, "change": 1.21}, "qed": {"source": 0.54, "target": 0.64, "change": 0.1}, "drd2": {"source": 0.47, "target": 0.96, "change": 0.49}, "bbbp": {"source": 0.57, "target": 0.88, "change": 0.... | bbbp+drd2+plogp | CC(C)C(CN1CCN(c2cccc(O)c2)C(C)C1)NC(=O)C1Cc2ccc(O)cc2CN1 | CC(C)C(CN1CCC(c2cccc(F)c2)CC1)NC(=O)C1Cc2ccc(O)cc2CN1 | {
"plogp": {
"source": -0.63,
"target": 0.58,
"change": 1.21
},
"qed": {
"source": 0.54,
"target": 0.64,
"change": 0.1
},
"drd2": {
"source": 0.47,
"target": 0.96,
"change": 0.49
},
"bbbp": {
"source": 0.57,
"target": 0.88,
"change": 0.31
},
"mutagenicit... | 4 | val | seen | CC(C)C(CN1CCC(c2cccc(F)c2)CC1)NC(=O)C1Cc2ccc(O)cc2CN1 | bbbp+drd2+plogp |
mumoinstruct:train:4e461ac82c177a21 | 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(Cc5ccc6ccccc6c5)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": 4.2, "change": 1.81}, "qed": {"source": 0.25, "target": 0.3, "change": 0.05}, "drd2": {"source": 0.05, "target": 0.71, "change": 0.66}, "bbbp": {"source": 0.5, "ta... | 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(Cc5ccc6ccccc6c5)CC4)cccc3[nH]2)cc1 | {
"plogp": {
"source": 2.39,
"target": 4.2,
"change": 1.81
},
"qed": {
"source": 0.25,
"target": 0.3,
"change": 0.05
},
"drd2": {
"source": 0.05,
"target": 0.71,
"change": 0.66
},
"bbbp": {
"source": 0.5,
"target": 0.88,
"change": 0.38
},
"mutagenicity":... | 0 | val | seen | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6ccccc6c5)CC4)cccc3[nH]2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:2f3861b85c55b563 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNc1nc(Nc2ccc(C(=O)N3CCC(O)C3)cc2OC)ncc1Br </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Y... | <SMILES> CNc1nc(Nc2ccc(C(=O)N3CCN(C4CCC4)CC3)cc2OC)ncc1Br </SMILES> | {"source_smiles": "CNc1nc(Nc2ccc(C(=O)N3CCC(O)C3)cc2OC)ncc1Br", "properties": {"plogp": {"source": 0.26, "target": 1.51, "change": 1.25}, "qed": {"source": 0.68, "target": 0.66, "change": -0.02}, "drd2": {"source": 0.01, "target": 0.28, "change": 0.27}, "bbbp": {"source": 0.37, "target": 0.86, "change": 0.49}, "mutagen... | bbbp+drd2+plogp | CNc1nc(Nc2ccc(C(=O)N3CCC(O)C3)cc2OC)ncc1Br | CNc1nc(Nc2ccc(C(=O)N3CCN(C4CCC4)CC3)cc2OC)ncc1Br | {
"plogp": {
"source": 0.26,
"target": 1.51,
"change": 1.25
},
"qed": {
"source": 0.68,
"target": 0.66,
"change": -0.02
},
"drd2": {
"source": 0.01,
"target": 0.28,
"change": 0.27
},
"bbbp": {
"source": 0.37,
"target": 0.86,
"change": 0.49
},
"mutagenici... | 2 | val | seen | CNc1nc(Nc2ccc(C(=O)N3CCN(C4CCC4)CC3)cc2OC)ncc1Br | bbbp+drd2+plogp |
mumoinstruct:train:3bd1eb552b7f1f0b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(S(N)(=O)=O)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized l... | <SMILES> COc1cc(N)c(Br)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 </SMILES> | {"source_smiles": "COc1ccc(S(N)(=O)=O)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1", "properties": {"plogp": {"source": -0.27, "target": 0.79, "change": 1.06}, "qed": {"source": 0.69, "target": 0.68, "change": -0.01}, "drd2": {"source": 0.02, "target": 0.99, "change": 0.97}, "bbbp": {"source": 0.68, "target": 0.96, "change": 0.28}, "... | bbbp+drd2+plogp | COc1ccc(S(N)(=O)=O)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 | COc1cc(N)c(Br)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 | {
"plogp": {
"source": -0.27,
"target": 0.79,
"change": 1.06
},
"qed": {
"source": 0.69,
"target": 0.68,
"change": -0.01
},
"drd2": {
"source": 0.02,
"target": 0.99,
"change": 0.97
},
"bbbp": {
"source": 0.68,
"target": 0.96,
"change": 0.28
},
"mutagenic... | 1 | val | seen | COc1cc(N)c(Br)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 | bbbp+drd2+plogp |
mumoinstruct:train:51e8974f6b2f922f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)N1CCC(NC(=O)c2ccc(Oc3ccc(C#CC4(O)CN5CCC4CC5)cc3)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffic... | <SMILES> O=C(NCc1ccc(F)cc1)c1ccc(Oc2ccc(C#CC3(O)CN4CCC3CC4)cc2)cc1 </SMILES> | {"source_smiles": "CS(=O)(=O)N1CCC(NC(=O)c2ccc(Oc3ccc(C#CC4(O)CN5CCC4CC5)cc3)cc2)CC1", "properties": {"plogp": {"source": -0.87, "target": 0.77, "change": 1.64}, "qed": {"source": 0.58, "target": 0.54, "change": -0.04}, "drd2": {"source": 0.03, "target": 0.26, "change": 0.23}, "bbbp": {"source": 0.37, "target": 0.65, "... | bbbp+drd2+plogp | CS(=O)(=O)N1CCC(NC(=O)c2ccc(Oc3ccc(C#CC4(O)CN5CCC4CC5)cc3)cc2)CC1 | O=C(NCc1ccc(F)cc1)c1ccc(Oc2ccc(C#CC3(O)CN4CCC3CC4)cc2)cc1 | {
"plogp": {
"source": -0.87,
"target": 0.77,
"change": 1.64
},
"qed": {
"source": 0.58,
"target": 0.54,
"change": -0.04
},
"drd2": {
"source": 0.03,
"target": 0.26,
"change": 0.23
},
"bbbp": {
"source": 0.37,
"target": 0.65,
"change": 0.28
},
"mutagenic... | 2 | val | seen | O=C(NCc1ccc(F)cc1)c1ccc(Oc2ccc(C#CC3(O)CN4CCC3CC4)cc2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:6437a26f4a6fc692 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCC4(CCN(C)C4)C3)c(OC)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffici... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)(F)F)CC3)c(OC)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCC4(CCN(C)C4)C3)c(OC)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.32, "target": 0.98, "change": 1.3}, "qed": {"source": 0.55, "target": 0.51, "change": -0.04}, "drd2": {"source": 0.23, "target": 0.49, "change": 0.26}, "bbbp": {"source": 0.44, "target": 0.64, "ch... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CCC4(CCN(C)C4)C3)c(OC)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)(F)F)CC3)c(OC)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.32,
"target": 0.98,
"change": 1.3
},
"qed": {
"source": 0.55,
"target": 0.51,
"change": -0.04
},
"drd2": {
"source": 0.23,
"target": 0.49,
"change": 0.26
},
"bbbp": {
"source": 0.44,
"target": 0.64,
"change": 0.2
},
"mutagenicit... | 4 | val | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)(F)F)CC3)c(OC)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:b4d4948af9430fdd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(c3cccc(S(N)(=O)=O)c3)CC2)ncc1Br </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient... | <SMILES> Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccccc3)CC2)ncc1Br </SMILES> | {"source_smiles": "Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(c3cccc(S(N)(=O)=O)c3)CC2)ncc1Br", "properties": {"plogp": {"source": 1.69, "target": 2.94, "change": 1.25}, "qed": {"source": 0.46, "target": 0.48, "change": 0.02}, "drd2": {"source": 0.01, "target": 0.27, "change": 0.26}, "bbbp": {"source": 0.66, "target": 0.88, "change... | bbbp+drd2+plogp | Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(c3cccc(S(N)(=O)=O)c3)CC2)ncc1Br | Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccccc3)CC2)ncc1Br | {
"plogp": {
"source": 1.69,
"target": 2.94,
"change": 1.25
},
"qed": {
"source": 0.46,
"target": 0.48,
"change": 0.02
},
"drd2": {
"source": 0.01,
"target": 0.27,
"change": 0.26
},
"bbbp": {
"source": 0.66,
"target": 0.88,
"change": 0.22
},
"mutagenicit... | 4 | val | seen | Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccccc3)CC2)ncc1Br | bbbp+drd2+plogp |
mumoinstruct:train:c1cd9ddd6fc054a4 | 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(CN1CCC(OCc2ccccc2)CC1)(Cn1cncn1)c1ccc(F)cc1F </SMILES> | {"source_smiles": "OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F", "properties": {"plogp": {"source": -0.69, "target": 0.66, "change": 1.35}, "qed": {"source": 0.75, "target": 0.6, "change": -0.15}, "drd2": {"source": 0.01, "target": 0.32, "change": 0.31}, "bbbp": {"source": 0.67, "target": 0.89, "change": 0.22}, "mutagenicity": ... | bbbp+drd2+plogp | OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F | OC(CN1CCC(OCc2ccccc2)CC1)(Cn1cncn1)c1ccc(F)cc1F | {
"plogp": {
"source": -0.69,
"target": 0.66,
"change": 1.35
},
"qed": {
"source": 0.75,
"target": 0.6,
"change": -0.15
},
"drd2": {
"source": 0.01,
"target": 0.32,
"change": 0.31
},
"bbbp": {
"source": 0.67,
"target": 0.89,
"change": 0.22
},
"mutagenici... | 5 | val | seen | OC(CN1CCC(OCc2ccccc2)CC1)(Cn1cncn1)c1ccc(F)cc1F | bbbp+drd2+plogp |
mumoinstruct:train:260849da8d0e7465 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2cc([N+](=O)[O-])cn2C)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficie... | <SMILES> CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccccc2)CC1 </SMILES> | {"source_smiles": "CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2cc([N+](=O)[O-])cn2C)CC1", "properties": {"plogp": {"source": -0.11, "target": 1.2, "change": 1.31}, "qed": {"source": 0.5, "target": 0.76, "change": 0.26}, "drd2": {"source": 0.02, "target": 0.43, "change": 0.41}, "bbbp": {"source": 0.19, "target": 0.39, "chang... | bbbp+drd2+plogp | CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2cc([N+](=O)[O-])cn2C)CC1 | CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccccc2)CC1 | {
"plogp": {
"source": -0.11,
"target": 1.2,
"change": 1.31
},
"qed": {
"source": 0.5,
"target": 0.76,
"change": 0.26
},
"drd2": {
"source": 0.02,
"target": 0.43,
"change": 0.41
},
"bbbp": {
"source": 0.19,
"target": 0.39,
"change": 0.2
},
"mutagenicity"... | 4 | val | seen | CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccccc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:4cda0107bf208e58 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccccc1OCCNCC(O)COc1cccc2[nH]nnc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your r... | <SMILES> COc1ccccc1OCC(O)CNCCOc1ccccc1 </SMILES> | {"source_smiles": "COc1ccccc1OCCNCC(O)COc1cccc2[nH]nnc12", "properties": {"plogp": {"source": -0.4, "target": 0.92, "change": 1.32}, "qed": {"source": 0.47, "target": 0.66, "change": 0.19}, "drd2": {"source": 0.12, "target": 0.51, "change": 0.39}, "bbbp": {"source": 0.44, "target": 0.64, "change": 0.2}, "mutagenicity":... | bbbp+drd2+plogp | COc1ccccc1OCCNCC(O)COc1cccc2[nH]nnc12 | COc1ccccc1OCC(O)CNCCOc1ccccc1 | {
"plogp": {
"source": -0.4,
"target": 0.92,
"change": 1.32
},
"qed": {
"source": 0.47,
"target": 0.66,
"change": 0.19
},
"drd2": {
"source": 0.12,
"target": 0.51,
"change": 0.39
},
"bbbp": {
"source": 0.44,
"target": 0.64,
"change": 0.2
},
"mutagenicity... | 4 | val | seen | COc1ccccc1OCC(O)CNCCOc1ccccc1 | bbbp+drd2+plogp |
mumoinstruct:train:69f80e0cba37dad6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(CC(O)CO)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient... | <SMILES> COc1cc(N2CCN(CC3CC3)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1 </SMILES> | {"source_smiles": "COc1cc(CC(O)CO)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1", "properties": {"plogp": {"source": 0.56, "target": 2.16, "change": 1.6}, "qed": {"source": 0.43, "target": 0.4, "change": -0.03}, "drd2": {"source": 0.02, "target": 0.76, "change": 0.74}, "bbbp": {"source": 0.53, "target": 0.88, "change"... | bbbp+drd2+plogp | COc1cc(CC(O)CO)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1 | COc1cc(N2CCN(CC3CC3)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1 | {
"plogp": {
"source": 0.56,
"target": 2.16,
"change": 1.6
},
"qed": {
"source": 0.43,
"target": 0.4,
"change": -0.03
},
"drd2": {
"source": 0.02,
"target": 0.76,
"change": 0.74
},
"bbbp": {
"source": 0.53,
"target": 0.88,
"change": 0.35
},
"mutagenicity... | 0 | val | seen | COc1cc(N2CCN(CC3CC3)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1 | bbbp+drd2+plogp |
mumoinstruct:train:d5ff6bd8d9ba0347 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc(CN2CCCN(Cc3ccc(O)c4ncccc34)CCNCCCNCC2)c2cccnc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penal... | <SMILES> Oc1ccc(CN2CCN(c3ccccc3)CC2)c2cccnc12 </SMILES> | {"source_smiles": "Oc1ccc(CN2CCCN(Cc3ccc(O)c4ncccc34)CCNCCCNCC2)c2cccnc12", "properties": {"plogp": {"source": -27.29, "target": 2.04, "change": 29.33}, "qed": {"source": 0.33, "target": 0.8, "change": 0.47}, "drd2": {"source": 0.1, "target": 0.7, "change": 0.6}, "bbbp": {"source": 0.41, "target": 0.97, "change": 0.56}... | bbbp+drd2+plogp | Oc1ccc(CN2CCCN(Cc3ccc(O)c4ncccc34)CCNCCCNCC2)c2cccnc12 | Oc1ccc(CN2CCN(c3ccccc3)CC2)c2cccnc12 | {
"plogp": {
"source": -27.29,
"target": 2.04,
"change": 29.33
},
"qed": {
"source": 0.33,
"target": 0.8,
"change": 0.47
},
"drd2": {
"source": 0.1,
"target": 0.7,
"change": 0.6
},
"bbbp": {
"source": 0.41,
"target": 0.97,
"change": 0.56
},
"mutagenicity... | 1 | val | seen | Oc1ccc(CN2CCN(c3ccccc3)CC2)c2cccnc12 | bbbp+drd2+plogp |
mumoinstruct:train:25bf12f3bd7d3e70 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc(-c2cc(-c3ccccc3)nc(N3CCOCC3)n2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Yo... | <SMILES> Oc1ccc(-c2cc(-c3ccccc3)nc(N3CCN(Cc4ccccc4)CC3)n2)cc1 </SMILES> | {"source_smiles": "Oc1ccc(-c2cc(-c3ccccc3)nc(N3CCOCC3)n2)cc1", "properties": {"plogp": {"source": 2.04, "target": 3.05, "change": 1.01}, "qed": {"source": 0.8, "target": 0.5, "change": -0.3}, "drd2": {"source": 0.0, "target": 0.29, "change": 0.29}, "bbbp": {"source": 0.53, "target": 0.74, "change": 0.21}, "mutagenicity... | bbbp+drd2+plogp | Oc1ccc(-c2cc(-c3ccccc3)nc(N3CCOCC3)n2)cc1 | Oc1ccc(-c2cc(-c3ccccc3)nc(N3CCN(Cc4ccccc4)CC3)n2)cc1 | {
"plogp": {
"source": 2.04,
"target": 3.05,
"change": 1.01
},
"qed": {
"source": 0.8,
"target": 0.5,
"change": -0.3
},
"drd2": {
"source": 0,
"target": 0.29,
"change": 0.29
},
"bbbp": {
"source": 0.53,
"target": 0.74,
"change": 0.21
},
"mutagenicity": {... | 1 | val | seen | Oc1ccc(-c2cc(-c3ccccc3)nc(N3CCN(Cc4ccccc4)CC3)n2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:3eaebcc0ed6c2bcb | 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(CNCC2CCN(CCc3c[nH]c4ccc(-n5cnnc5)cc34)C2)cc1 </SMILES> | {"source_smiles": "OC1CCN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1", "properties": {"plogp": {"source": -0.59, "target": 0.93, "change": 1.52}, "qed": {"source": 0.76, "target": 0.48, "change": -0.28}, "drd2": {"source": 0.18, "target": 0.78, "change": 0.6}, "bbbp": {"source": 0.52, "target": 0.87, "change": 0.35}, "mutagenicit... | bbbp+drd2+plogp | OC1CCN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1 | c1ccc(CNCC2CCN(CCc3c[nH]c4ccc(-n5cnnc5)cc34)C2)cc1 | {
"plogp": {
"source": -0.59,
"target": 0.93,
"change": 1.52
},
"qed": {
"source": 0.76,
"target": 0.48,
"change": -0.28
},
"drd2": {
"source": 0.18,
"target": 0.78,
"change": 0.6
},
"bbbp": {
"source": 0.52,
"target": 0.87,
"change": 0.35
},
"mutagenici... | 1 | val | seen | c1ccc(CNCC2CCN(CCc3c[nH]c4ccc(-n5cnnc5)cc34)C2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:1a091261220971c4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(C(=O)N(C)C2CC3c4[nH]c5ccccc5c4CCN3C(=O)C2CO)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pena... | <SMILES> COc1ccc(C(=O)N(C)C2CCN3CCc4c([nH]c5ccccc45)C3C2)cc1 </SMILES> | {"source_smiles": "COc1ccc(C(=O)N(C)C2CC3c4[nH]c5ccccc5c4CCN3C(=O)C2CO)cc1", "properties": {"plogp": {"source": -0.25, "target": 1.24, "change": 1.49}, "qed": {"source": 0.66, "target": 0.74, "change": 0.08}, "drd2": {"source": 0.0, "target": 0.28, "change": 0.28}, "bbbp": {"source": 0.43, "target": 0.96, "change": 0.5... | bbbp+drd2+plogp | COc1ccc(C(=O)N(C)C2CC3c4[nH]c5ccccc5c4CCN3C(=O)C2CO)cc1 | COc1ccc(C(=O)N(C)C2CCN3CCc4c([nH]c5ccccc45)C3C2)cc1 | {
"plogp": {
"source": -0.25,
"target": 1.24,
"change": 1.49
},
"qed": {
"source": 0.66,
"target": 0.74,
"change": 0.08
},
"drd2": {
"source": 0,
"target": 0.28,
"change": 0.28
},
"bbbp": {
"source": 0.43,
"target": 0.96,
"change": 0.53
},
"mutagenicity"... | 5 | val | seen | COc1ccc(C(=O)N(C)C2CCN3CCc4c([nH]c5ccccc45)C3C2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:40fd540261b223ae | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1cnc2cc(-c3ccc(N4CCS(=O)(=O)CC4)cc3)nc(N3CCC(CO)C3)c2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (... | <SMILES> Cn1cnc2cc(-c3ccc(C4CCC(N5CCOCC5)CC4)cc3)nc(N3CCC(CO)C3)c2c1=O </SMILES> | {"source_smiles": "Cn1cnc2cc(-c3ccc(N4CCS(=O)(=O)CC4)cc3)nc(N3CCC(CO)C3)c2c1=O", "properties": {"plogp": {"source": -1.09, "target": 0.4, "change": 1.49}, "qed": {"source": 0.6, "target": 0.57, "change": -0.03}, "drd2": {"source": 0.01, "target": 0.24, "change": 0.23}, "bbbp": {"source": 0.51, "target": 0.8, "change": ... | bbbp+drd2+plogp | Cn1cnc2cc(-c3ccc(N4CCS(=O)(=O)CC4)cc3)nc(N3CCC(CO)C3)c2c1=O | Cn1cnc2cc(-c3ccc(C4CCC(N5CCOCC5)CC4)cc3)nc(N3CCC(CO)C3)c2c1=O | {
"plogp": {
"source": -1.09,
"target": 0.4,
"change": 1.49
},
"qed": {
"source": 0.6,
"target": 0.57,
"change": -0.03
},
"drd2": {
"source": 0.01,
"target": 0.24,
"change": 0.23
},
"bbbp": {
"source": 0.51,
"target": 0.8,
"change": 0.29
},
"mutagenicity... | 0 | val | seen | Cn1cnc2cc(-c3ccc(C4CCC(N5CCOCC5)CC4)cc3)nc(N3CCC(CO)C3)c2c1=O | bbbp+drd2+plogp |
mumoinstruct:train:bd4122a2fb95835a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N=C(N)NCCOCCOCCNC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (p... | <SMILES> O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccccc1 </SMILES> | {"source_smiles": "N=C(N)NCCOCCOCCNC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -21.71, "target": -19.51, "change": 2.2}, "qed": {"source": 0.13, "target": 0.67, "change": 0.54}, "drd2": {"source": 0.04, "target": 0.67, "change": 0.63}, "bbbp": {"source": 0.48, "target": 0.82, "change... | bbbp+drd2+plogp | N=C(N)NCCOCCOCCNC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccccc1 | {
"plogp": {
"source": -21.71,
"target": -19.51,
"change": 2.2
},
"qed": {
"source": 0.13,
"target": 0.67,
"change": 0.54
},
"drd2": {
"source": 0.04,
"target": 0.67,
"change": 0.63
},
"bbbp": {
"source": 0.48,
"target": 0.82,
"change": 0.34
},
"mutageni... | 2 | val | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccccc1 | bbbp+drd2+plogp |
mumoinstruct:train:ff1db71bf7596639 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OC(CN1CCNCC1)(Cn1cncn1)c1ccc(F)cc1F </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your res... | <SMILES> OC(CN1CCN(Cc2ccc(F)cc2Br)CC1)(Cn1cncn1)c1ccc(F)cc1F </SMILES> | {"source_smiles": "OC(CN1CCNCC1)(Cn1cncn1)c1ccc(F)cc1F", "properties": {"plogp": {"source": -1.42, "target": 0.56, "change": 1.98}, "qed": {"source": 0.83, "target": 0.53, "change": -0.3}, "drd2": {"source": 0.04, "target": 0.26, "change": 0.22}, "bbbp": {"source": 0.67, "target": 0.9, "change": 0.23}, "mutagenicity": ... | bbbp+drd2+plogp | OC(CN1CCNCC1)(Cn1cncn1)c1ccc(F)cc1F | OC(CN1CCN(Cc2ccc(F)cc2Br)CC1)(Cn1cncn1)c1ccc(F)cc1F | {
"plogp": {
"source": -1.42,
"target": 0.56,
"change": 1.98
},
"qed": {
"source": 0.83,
"target": 0.53,
"change": -0.3
},
"drd2": {
"source": 0.04,
"target": 0.26,
"change": 0.22
},
"bbbp": {
"source": 0.67,
"target": 0.9,
"change": 0.23
},
"mutagenicit... | 0 | val | seen | OC(CN1CCN(Cc2ccc(F)cc2Br)CC1)(Cn1cncn1)c1ccc(F)cc1F | bbbp+drd2+plogp |
mumoinstruct:train:eb440955d2df32c6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOC(=O)C(=O)Nc1ccc(NC(=O)CCN2CCN(c3ccccn3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized... | <SMILES> CC(C)Sc1ccc(NC(=O)CCN2CCN(c3ccccn3)CC2)cc1 </SMILES> | {"source_smiles": "CCOC(=O)C(=O)Nc1ccc(NC(=O)CCN2CCN(c3ccccn3)CC2)cc1", "properties": {"plogp": {"source": 0.77, "target": 2.2, "change": 1.43}, "qed": {"source": 0.51, "target": 0.74, "change": 0.23}, "drd2": {"source": 0.01, "target": 0.32, "change": 0.31}, "bbbp": {"source": 0.66, "target": 0.88, "change": 0.22}, "m... | bbbp+drd2+plogp | CCOC(=O)C(=O)Nc1ccc(NC(=O)CCN2CCN(c3ccccn3)CC2)cc1 | CC(C)Sc1ccc(NC(=O)CCN2CCN(c3ccccn3)CC2)cc1 | {
"plogp": {
"source": 0.77,
"target": 2.2,
"change": 1.43
},
"qed": {
"source": 0.51,
"target": 0.74,
"change": 0.23
},
"drd2": {
"source": 0.01,
"target": 0.32,
"change": 0.31
},
"bbbp": {
"source": 0.66,
"target": 0.88,
"change": 0.22
},
"mutagenicity... | 5 | val | seen | CC(C)Sc1ccc(NC(=O)CCN2CCN(c3ccccn3)CC2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:93d949c3966e284a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(OCCO)c1cccc(NC(=O)N(CCC(c2ccccc2)c2ccccc2)CCN2CCOCC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (... | <SMILES> Cc1cc(-c2cccc(NC(=O)N(CCC(c3ccccc3)c3ccccc3)CCN3CCOCC3)c2)on1 </SMILES> | {"source_smiles": "O=C(OCCO)c1cccc(NC(=O)N(CCC(c2ccccc2)c2ccccc2)CCN2CCOCC2)c1", "properties": {"plogp": {"source": 2.1, "target": 3.26, "change": 1.16}, "qed": {"source": 0.34, "target": 0.27, "change": -0.07}, "drd2": {"source": 0.07, "target": 0.28, "change": 0.21}, "bbbp": {"source": 0.43, "target": 0.83, "change":... | bbbp+drd2+plogp | O=C(OCCO)c1cccc(NC(=O)N(CCC(c2ccccc2)c2ccccc2)CCN2CCOCC2)c1 | Cc1cc(-c2cccc(NC(=O)N(CCC(c3ccccc3)c3ccccc3)CCN3CCOCC3)c2)on1 | {
"plogp": {
"source": 2.1,
"target": 3.26,
"change": 1.16
},
"qed": {
"source": 0.34,
"target": 0.27,
"change": -0.07
},
"drd2": {
"source": 0.07,
"target": 0.28,
"change": 0.21
},
"bbbp": {
"source": 0.43,
"target": 0.83,
"change": 0.4
},
"mutagenicity... | 5 | val | seen | Cc1cc(-c2cccc(NC(=O)N(CCC(c3ccccc3)c3ccccc3)CCN3CCOCC3)c2)on1 | bbbp+drd2+plogp |
mumoinstruct:train:2b183a7bf145b91c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CC5CN(S(C)(=O)=O)CC5C4)n3)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coe... | <SMILES> CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(F)C4)n3)cc2)CC1 </SMILES> | {"source_smiles": "CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CC5CN(S(C)(=O)=O)CC5C4)n3)cc2)CC1", "properties": {"plogp": {"source": -1.46, "target": -0.0, "change": 1.46}, "qed": {"source": 0.5, "target": 0.65, "change": 0.15}, "drd2": {"source": 0.09, "target": 0.34, "change": 0.25}, "bbbp": {"source": 0.61, "target": 0.81,... | bbbp+drd2+plogp | CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CC5CN(S(C)(=O)=O)CC5C4)n3)cc2)CC1 | CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(F)C4)n3)cc2)CC1 | {
"plogp": {
"source": -1.46,
"target": 0,
"change": 1.46
},
"qed": {
"source": 0.5,
"target": 0.65,
"change": 0.15
},
"drd2": {
"source": 0.09,
"target": 0.34,
"change": 0.25
},
"bbbp": {
"source": 0.61,
"target": 0.81,
"change": 0.2
},
"mutagenicity": ... | 4 | val | seen | CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(F)C4)n3)cc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:e34814818137634f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(c4ccccn4)CC3)c(F)cc2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penaliz... | <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccc(CN5CCN(c6ccccc6F)CC5)cc4)CC3)c(F)cc2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cn(C2CC2)c2cc(N3CCN(c4ccccn4)CC3)c(F)cc2c1=O", "properties": {"plogp": {"source": 1.23, "target": 2.36, "change": 1.13}, "qed": {"source": 0.72, "target": 0.3, "change": -0.42}, "drd2": {"source": 0.02, "target": 0.25, "change": 0.23}, "bbbp": {"source": 0.35, "target": 0.7, "change": 0.35}, ... | bbbp+drd2+plogp | O=C(O)c1cn(C2CC2)c2cc(N3CCN(c4ccccn4)CC3)c(F)cc2c1=O | O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccc(CN5CCN(c6ccccc6F)CC5)cc4)CC3)c(F)cc2c1=O | {
"plogp": {
"source": 1.23,
"target": 2.36,
"change": 1.13
},
"qed": {
"source": 0.72,
"target": 0.3,
"change": -0.42
},
"drd2": {
"source": 0.02,
"target": 0.25,
"change": 0.23
},
"bbbp": {
"source": 0.35,
"target": 0.7,
"change": 0.35
},
"mutagenicity... | 0 | val | seen | O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccc(CN5CCN(c6ccccc6F)CC5)cc4)CC3)c(F)cc2c1=O | bbbp+drd2+plogp |
mumoinstruct:train:3b3da1724e7f4e4f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1c(N2CCNCC2)c(=O)oc2cc(O)cc(O)c12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your res... | <SMILES> Cc1c(N2CCN(Cc3ccccc3)CC2)c(=O)oc2cc(O)cc(O)c12 </SMILES> | {"source_smiles": "Cc1c(N2CCNCC2)c(=O)oc2cc(O)cc(O)c12", "properties": {"plogp": {"source": -0.55, "target": 1.21, "change": 1.76}, "qed": {"source": 0.67, "target": 0.69, "change": 0.02}, "drd2": {"source": 0.1, "target": 0.42, "change": 0.32}, "bbbp": {"source": 0.58, "target": 0.81, "change": 0.23}, "mutagenicity": ... | bbbp+drd2+plogp | Cc1c(N2CCNCC2)c(=O)oc2cc(O)cc(O)c12 | Cc1c(N2CCN(Cc3ccccc3)CC2)c(=O)oc2cc(O)cc(O)c12 | {
"plogp": {
"source": -0.55,
"target": 1.21,
"change": 1.76
},
"qed": {
"source": 0.67,
"target": 0.69,
"change": 0.02
},
"drd2": {
"source": 0.1,
"target": 0.42,
"change": 0.32
},
"bbbp": {
"source": 0.58,
"target": 0.81,
"change": 0.23
},
"mutagenicit... | 1 | val | seen | Cc1c(N2CCN(Cc3ccccc3)CC2)c(=O)oc2cc(O)cc(O)c12 | bbbp+drd2+plogp |
mumoinstruct:train:675de24a1e102bbd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(-n2nc(Cn3cncn3)c3c2C(=O)N(c2ccc(-c4ccccc4CN4CCC(O)C4)cc2)CC3)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition ... | <SMILES> COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(-c4ccccc4CN4CCC(O)C4)cc2)CC3)cc1 </SMILES> | {"source_smiles": "COc1ccc(-n2nc(Cn3cncn3)c3c2C(=O)N(c2ccc(-c4ccccc4CN4CCC(O)C4)cc2)CC3)cc1", "properties": {"plogp": {"source": 0.89, "target": 2.06, "change": 1.17}, "qed": {"source": 0.3, "target": 0.34, "change": 0.04}, "drd2": {"source": 0.07, "target": 0.27, "change": 0.2}, "bbbp": {"source": 0.35, "target": 0.62... | bbbp+drd2+plogp | COc1ccc(-n2nc(Cn3cncn3)c3c2C(=O)N(c2ccc(-c4ccccc4CN4CCC(O)C4)cc2)CC3)cc1 | COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(-c4ccccc4CN4CCC(O)C4)cc2)CC3)cc1 | {
"plogp": {
"source": 0.89,
"target": 2.06,
"change": 1.17
},
"qed": {
"source": 0.3,
"target": 0.34,
"change": 0.04
},
"drd2": {
"source": 0.07,
"target": 0.27,
"change": 0.2
},
"bbbp": {
"source": 0.35,
"target": 0.62,
"change": 0.27
},
"mutagenicity"... | 5 | val | seen | COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(-c4ccccc4CN4CCC(O)C4)cc2)CC3)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:e9a9eabbb5186a4b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(OCCO)c1cccc(NC(=O)N(CCC(c2ccccc2)c2ccccc2)CCN2CCOCC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (... | <SMILES> O=C(Nc1cccc(-c2ccco2)c1)N(CCC(c1ccccc1)c1ccccc1)CCN1CCOCC1 </SMILES> | {"source_smiles": "O=C(OCCO)c1cccc(NC(=O)N(CCC(c2ccccc2)c2ccccc2)CCN2CCOCC2)c1", "properties": {"plogp": {"source": 2.1, "target": 3.58, "change": 1.48}, "qed": {"source": 0.34, "target": 0.27, "change": -0.07}, "drd2": {"source": 0.07, "target": 0.3, "change": 0.23}, "bbbp": {"source": 0.43, "target": 0.71, "change": ... | bbbp+drd2+plogp | O=C(OCCO)c1cccc(NC(=O)N(CCC(c2ccccc2)c2ccccc2)CCN2CCOCC2)c1 | O=C(Nc1cccc(-c2ccco2)c1)N(CCC(c1ccccc1)c1ccccc1)CCN1CCOCC1 | {
"plogp": {
"source": 2.1,
"target": 3.58,
"change": 1.48
},
"qed": {
"source": 0.34,
"target": 0.27,
"change": -0.07
},
"drd2": {
"source": 0.07,
"target": 0.3,
"change": 0.23
},
"bbbp": {
"source": 0.43,
"target": 0.71,
"change": 0.28
},
"mutagenicity... | 1 | val | seen | O=C(Nc1cccc(-c2ccco2)c1)N(CCC(c1ccccc1)c1ccccc1)CCN1CCOCC1 | bbbp+drd2+plogp |
mumoinstruct:train:6bd1bb48fa91967f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(=O)c1ccc2[nH]c(-c3ccc(OCC4CCN(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(OCC4CCN(Cc5ccc(Cl)c(Cl)c5)CC4)cc3)nc2c1 </SMILES> | {"source_smiles": "NC(=O)c1ccc2[nH]c(-c3ccc(OCC4CCN(C(=O)c5ccccc5)CC4)cc3)nc2c1", "properties": {"plogp": {"source": 2.4, "target": 3.41, "change": 1.01}, "qed": {"source": 0.45, "target": 0.32, "change": -0.13}, "drd2": {"source": 0.01, "target": 0.71, "change": 0.7}, "bbbp": {"source": 0.38, "target": 0.61, "change":... | bbbp+drd2+plogp | NC(=O)c1ccc2[nH]c(-c3ccc(OCC4CCN(C(=O)c5ccccc5)CC4)cc3)nc2c1 | NC(=O)c1ccc2[nH]c(-c3ccc(OCC4CCN(Cc5ccc(Cl)c(Cl)c5)CC4)cc3)nc2c1 | {
"plogp": {
"source": 2.4,
"target": 3.41,
"change": 1.01
},
"qed": {
"source": 0.45,
"target": 0.32,
"change": -0.13
},
"drd2": {
"source": 0.01,
"target": 0.71,
"change": 0.7
},
"bbbp": {
"source": 0.38,
"target": 0.61,
"change": 0.23
},
"mutagenicity... | 0 | val | seen | NC(=O)c1ccc2[nH]c(-c3ccc(OCC4CCN(Cc5ccc(Cl)c(Cl)c5)CC4)cc3)nc2c1 | bbbp+drd2+plogp |
mumoinstruct:train:7213b35d2a4eead4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1C(CN)CN1c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP... | <SMILES> CC(C)(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 </SMILES> | {"source_smiles": "CC1C(CN)CN1c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1", "properties": {"plogp": {"source": -0.81, "target": 1.2, "change": 2.01}, "qed": {"source": 0.88, "target": 0.88, "change": 0.0}, "drd2": {"source": 0.01, "target": 0.24, "change": 0.23}, "bbbp": {"source": 0.46, "target": 0.7, "change": 0.24}, "mutagen... | bbbp+drd2+plogp | CC1C(CN)CN1c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1 | CC(C)(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | {
"plogp": {
"source": -0.81,
"target": 1.2,
"change": 2.01
},
"qed": {
"source": 0.88,
"target": 0.88,
"change": 0
},
"drd2": {
"source": 0.01,
"target": 0.24,
"change": 0.23
},
"bbbp": {
"source": 0.46,
"target": 0.7,
"change": 0.24
},
"mutagenicity": ... | 0 | val | seen | CC(C)(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | 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(C4CCC4)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": 1.52, "change": 1.97}, "qed": {"source": 0.59, "target": 0.54, "change": -0.05}, "drd2": {"source": 0.01, "target": 0.46, "change": 0.45}, "bbbp": {"source": 0.34, "target": 0.79, "change": ... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.45,
"target": 1.52,
"change": 1.97
},
"qed": {
"source": 0.59,
"target": 0.54,
"change": -0.05
},
"drd2": {
"source": 0.01,
"target": 0.46,
"change": 0.45
},
"bbbp": {
"source": 0.34,
"target": 0.79,
"change": 0.45
},
"mutagenic... | 0 | val | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:d99de4ad8896d99f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octano... | <SMILES> Cc1[nH]c2c(c1C)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 </SMILES> | {"source_smiles": "CC(=O)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -28.61, "target": -19.67, "change": 8.94}, "qed": {"source": 0.29, "target": 0.73, "change": 0.44}, "drd2": {"source": 0.03, "target": 0.87, "change": 0.84}, "bbbp": {"sourc... | bbbp+drd2+plogp | CC(=O)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Cc1[nH]c2c(c1C)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | {
"plogp": {
"source": -28.61,
"target": -19.67,
"change": 8.94
},
"qed": {
"source": 0.29,
"target": 0.73,
"change": 0.44
},
"drd2": {
"source": 0.03,
"target": 0.87,
"change": 0.84
},
"bbbp": {
"source": 0.53,
"target": 0.97,
"change": 0.44
},
"mutagen... | 4 | val | seen | Cc1[nH]c2c(c1C)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | bbbp+drd2+plogp |
mumoinstruct:train:420cc871b3f0cb56 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-wate... | <SMILES> CCNC(=O)NCCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4", "properties": {"plogp": {"source": -28.81, "target": -19.3, "change": 9.51}, "qed": {"source": 0.26, "target": 0.34, "change": 0.08}, "drd2": {"source": 0.04, "target": 0.28, "change": 0.24}, "bbbp": {"source": 0.5... | bbbp+drd2+plogp | Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 | CCNC(=O)NCCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -28.81,
"target": -19.3,
"change": 9.51
},
"qed": {
"source": 0.26,
"target": 0.34,
"change": 0.08
},
"drd2": {
"source": 0.04,
"target": 0.28,
"change": 0.24
},
"bbbp": {
"source": 0.57,
"target": 0.91,
"change": 0.34
},
"mutageni... | 1 | val | seen | CCNC(=O)NCCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | bbbp+drd2+plogp |
mumoinstruct:train:bc4c987fe994b518 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient... | <SMILES> COc1cccc(CC(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)c1 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -19.68, "change": 1.92}, "qed": {"source": 0.34, "target": 0.58, "change": 0.24}, "drd2": {"source": 0.06, "target": 0.3, "change": 0.24}, "bbbp": {"source": 0.52, "target": 0.75, "chan... | bbbp+drd2+plogp | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | COc1cccc(CC(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)c1 | {
"plogp": {
"source": -21.6,
"target": -19.68,
"change": 1.92
},
"qed": {
"source": 0.34,
"target": 0.58,
"change": 0.24
},
"drd2": {
"source": 0.06,
"target": 0.3,
"change": 0.24
},
"bbbp": {
"source": 0.52,
"target": 0.75,
"change": 0.23
},
"mutagenic... | 4 | val | seen | COc1cccc(CC(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)c1 | bbbp+drd2+plogp |
mumoinstruct:train:963cb73c241773cd | 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]c5c(F)cccc5c4CC4(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": -26.05, "change": 2.56}, "qed": {"source": 0.29, "target": 0.58, "change": 0.29}, "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]c5c(F)cccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -28.61,
"target": -26.05,
"change": 2.56
},
"qed": {
"source": 0.29,
"target": 0.58,
"change": 0.29
},
"drd2": {
"source": 0.03,
"target": 0.99,
"change": 0.96
},
"bbbp": {
"source": 0.53,
"target": 0.98,
"change": 0.45
},
"mutagen... | 5 | val | seen | Oc1ccc2c3c1OC1c4[nH]c5c(F)cccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | bbbp+drd2+plogp |
mumoinstruct:train:578e354e7619e2b5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(-n2nc(Cn3cnnn3)c3c2C(=O)N(c2ccc(-c4ccccc4CN4CCC(O)C4)cc2)CC3)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition ... | <SMILES> COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(-c4ccccc4CN4CCC(O)C4)cc2)CC3)cc1 </SMILES> | {"source_smiles": "COc1ccc(-n2nc(Cn3cnnn3)c3c2C(=O)N(c2ccc(-c4ccccc4CN4CCC(O)C4)cc2)CC3)cc1", "properties": {"plogp": {"source": 0.41, "target": 2.06, "change": 1.65}, "qed": {"source": 0.3, "target": 0.34, "change": 0.04}, "drd2": {"source": 0.06, "target": 0.27, "change": 0.21}, "bbbp": {"source": 0.37, "target": 0.6... | bbbp+drd2+plogp | COc1ccc(-n2nc(Cn3cnnn3)c3c2C(=O)N(c2ccc(-c4ccccc4CN4CCC(O)C4)cc2)CC3)cc1 | COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(-c4ccccc4CN4CCC(O)C4)cc2)CC3)cc1 | {
"plogp": {
"source": 0.41,
"target": 2.06,
"change": 1.65
},
"qed": {
"source": 0.3,
"target": 0.34,
"change": 0.04
},
"drd2": {
"source": 0.06,
"target": 0.27,
"change": 0.21
},
"bbbp": {
"source": 0.37,
"target": 0.62,
"change": 0.25
},
"mutagenicity... | 1 | val | seen | COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(-c4ccccc4CN4CCC(O)C4)cc2)CC3)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:b10d4c3cb061a6bd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2nccc(C(O)CN3CCC(NCc4cc5ccccn5n4)CC3)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized l... | <SMILES> COc1ccc2nccc(C(O)CN3CCC(NCCOc4cccc(C(F)(F)F)c4)CC3)c2c1 </SMILES> | {"source_smiles": "COc1ccc2nccc(C(O)CN3CCC(NCc4cc5ccccn5n4)CC3)c2c1", "properties": {"plogp": {"source": 0.56, "target": 1.68, "change": 1.12}, "qed": {"source": 0.47, "target": 0.43, "change": -0.04}, "drd2": {"source": 0.33, "target": 0.79, "change": 0.46}, "bbbp": {"source": 0.59, "target": 0.84, "change": 0.25}, "m... | bbbp+drd2+plogp | COc1ccc2nccc(C(O)CN3CCC(NCc4cc5ccccn5n4)CC3)c2c1 | COc1ccc2nccc(C(O)CN3CCC(NCCOc4cccc(C(F)(F)F)c4)CC3)c2c1 | {
"plogp": {
"source": 0.56,
"target": 1.68,
"change": 1.12
},
"qed": {
"source": 0.47,
"target": 0.43,
"change": -0.04
},
"drd2": {
"source": 0.33,
"target": 0.79,
"change": 0.46
},
"bbbp": {
"source": 0.59,
"target": 0.84,
"change": 0.25
},
"mutagenici... | 4 | val | seen | COc1ccc2nccc(C(O)CN3CCC(NCCOc4cccc(C(F)(F)F)c4)CC3)c2c1 | bbbp+drd2+plogp |
mumoinstruct:train:956cc01535f63d9b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)NC3CCS(=O)(=O)C3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)NC3CCS(=O)(=O)C3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.44, "target": 1.15, "change": 1.59}, "qed": {"source": 0.55, "target": 0.57, "change": 0.02}, "drd2": {"source": 0.01, "target": 0.46, "change": 0.45}, "bbbp": {"source": 0.63, "target": 0.84, "chang... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)NC3CCS(=O)(=O)C3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.44,
"target": 1.15,
"change": 1.59
},
"qed": {
"source": 0.55,
"target": 0.57,
"change": 0.02
},
"drd2": {
"source": 0.01,
"target": 0.46,
"change": 0.45
},
"bbbp": {
"source": 0.63,
"target": 0.84,
"change": 0.21
},
"mutagenici... | 0 | val | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:a6179ba5455f7a53 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(C=CCN1CC(O)C1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized... | <SMILES> O=C(C=CCN1CCC(F)(F)CC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1 </SMILES> | {"source_smiles": "O=C(C=CCN1CC(O)C1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1", "properties": {"plogp": {"source": 0.98, "target": 2.26, "change": 1.28}, "qed": {"source": 0.52, "target": 0.46, "change": -0.06}, "drd2": {"source": 0.02, "target": 0.25, "change": 0.23}, "bbbp": {"source": 0.69, "target": 0.96, "change": 0.27}, ... | bbbp+drd2+plogp | O=C(C=CCN1CC(O)C1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1 | O=C(C=CCN1CCC(F)(F)CC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1 | {
"plogp": {
"source": 0.98,
"target": 2.26,
"change": 1.28
},
"qed": {
"source": 0.52,
"target": 0.46,
"change": -0.06
},
"drd2": {
"source": 0.02,
"target": 0.25,
"change": 0.23
},
"bbbp": {
"source": 0.69,
"target": 0.96,
"change": 0.27
},
"mutagenici... | 1 | val | seen | O=C(C=CCN1CCC(F)(F)CC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1 | bbbp+drd2+plogp |
mumoinstruct:train:a3a7d2e8dd7fb0e1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)CNCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
... | <SMILES> Clc1ccc2c(NCCCN3CCN(CCCNCCCc4ccccc4)CC3)ccnc2c1 </SMILES> | {"source_smiles": "O=C(O)CNCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1", "properties": {"plogp": {"source": 0.98, "target": 2.79, "change": 1.81}, "qed": {"source": 0.48, "target": 0.34, "change": -0.14}, "drd2": {"source": 0.22, "target": 0.75, "change": 0.53}, "bbbp": {"source": 0.73, "target": 0.95, "change": 0.22}, "mutage... | bbbp+drd2+plogp | O=C(O)CNCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1 | Clc1ccc2c(NCCCN3CCN(CCCNCCCc4ccccc4)CC3)ccnc2c1 | {
"plogp": {
"source": 0.98,
"target": 2.79,
"change": 1.81
},
"qed": {
"source": 0.48,
"target": 0.34,
"change": -0.14
},
"drd2": {
"source": 0.22,
"target": 0.75,
"change": 0.53
},
"bbbp": {
"source": 0.73,
"target": 0.95,
"change": 0.22
},
"mutagenici... | 1 | val | seen | Clc1ccc2c(NCCCN3CCN(CCCNCCCc4ccccc4)CC3)ccnc2c1 | bbbp+drd2+plogp |
mumoinstruct:train:5ae3a0f3838f48f5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNc1ccc(-c2cc3ncn(C)c(=O)c3c(N3CCC(CO)C3)n2)cc1S(C)(=O)=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pe... | <SMILES> CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)cc2)CC1 </SMILES> | {"source_smiles": "CNc1ccc(-c2cc3ncn(C)c(=O)c3c(N3CCC(CO)C3)n2)cc1S(C)(=O)=O", "properties": {"plogp": {"source": -0.91, "target": 0.49, "change": 1.4}, "qed": {"source": 0.61, "target": 0.65, "change": 0.04}, "drd2": {"source": 0.0, "target": 0.58, "change": 0.58}, "bbbp": {"source": 0.51, "target": 0.83, "change": 0.... | bbbp+drd2+plogp | CNc1ccc(-c2cc3ncn(C)c(=O)c3c(N3CCC(CO)C3)n2)cc1S(C)(=O)=O | CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)cc2)CC1 | {
"plogp": {
"source": -0.91,
"target": 0.49,
"change": 1.4
},
"qed": {
"source": 0.61,
"target": 0.65,
"change": 0.04
},
"drd2": {
"source": 0,
"target": 0.58,
"change": 0.58
},
"bbbp": {
"source": 0.51,
"target": 0.83,
"change": 0.32
},
"mutagenicity":... | 2 | val | seen | CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)cc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:42e8f02e8003fccb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCC(NN4CCNCC4)C3)c(F)cc2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penaliz... | <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccc(CN5CCNCC5)cc4)CC3)c(F)cc2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cn(C2CC2)c2cc(N3CCC(NN4CCNCC4)C3)c(F)cc2c1=O", "properties": {"plogp": {"source": -1.16, "target": 1.01, "change": 2.17}, "qed": {"source": 0.68, "target": 0.5, "change": -0.18}, "drd2": {"source": 0.05, "target": 0.7, "change": 0.65}, "bbbp": {"source": 0.19, "target": 0.51, "change": 0.32},... | bbbp+drd2+plogp | O=C(O)c1cn(C2CC2)c2cc(N3CCC(NN4CCNCC4)C3)c(F)cc2c1=O | O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccc(CN5CCNCC5)cc4)CC3)c(F)cc2c1=O | {
"plogp": {
"source": -1.16,
"target": 1.01,
"change": 2.17
},
"qed": {
"source": 0.68,
"target": 0.5,
"change": -0.18
},
"drd2": {
"source": 0.05,
"target": 0.7,
"change": 0.65
},
"bbbp": {
"source": 0.19,
"target": 0.51,
"change": 0.32
},
"mutagenicit... | 4 | val | seen | O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccc(CN5CCNCC5)cc4)CC3)c(F)cc2c1=O | bbbp+drd2+plogp |
mumoinstruct:train:f9c7dd29ce49d010 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water ... | <SMILES> Cc1[nH]c2c(c1C)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -27.84, "target": -19.67, "change": 8.17}, "qed": {"source": 0.35, "target": 0.73, "change": 0.38}, "drd2": {"source": 0.04, "target": 0.87, "change": 0.83}, "bbbp": {"source": 0.73... | bbbp+drd2+plogp | CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Cc1[nH]c2c(c1C)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | {
"plogp": {
"source": -27.84,
"target": -19.67,
"change": 8.17
},
"qed": {
"source": 0.35,
"target": 0.73,
"change": 0.38
},
"drd2": {
"source": 0.04,
"target": 0.87,
"change": 0.83
},
"bbbp": {
"source": 0.73,
"target": 0.97,
"change": 0.24
},
"mutagen... | 5 | val | seen | Cc1[nH]c2c(c1C)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | bbbp+drd2+plogp |
mumoinstruct:train:76de984e18a7109d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(O)c1cc[nH+]c(N2CCN(CC(C)(C)O)CC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your ... | <SMILES> CC(O)c1cc[nH+]c(N2CCN(CC(C)(C)OCc3cccc(F)c3)CC2)c1 </SMILES> | {"source_smiles": "CC(O)c1cc[nH+]c(N2CCN(CC(C)(C)O)CC2)c1", "properties": {"plogp": {"source": -2.34, "target": -0.48, "change": 1.86}, "qed": {"source": 0.84, "target": 0.79, "change": -0.05}, "drd2": {"source": 0.03, "target": 0.51, "change": 0.48}, "bbbp": {"source": 0.51, "target": 0.76, "change": 0.25}, "mutagenic... | bbbp+drd2+plogp | CC(O)c1cc[nH+]c(N2CCN(CC(C)(C)O)CC2)c1 | CC(O)c1cc[nH+]c(N2CCN(CC(C)(C)OCc3cccc(F)c3)CC2)c1 | {
"plogp": {
"source": -2.34,
"target": -0.48,
"change": 1.86
},
"qed": {
"source": 0.84,
"target": 0.79,
"change": -0.05
},
"drd2": {
"source": 0.03,
"target": 0.51,
"change": 0.48
},
"bbbp": {
"source": 0.51,
"target": 0.76,
"change": 0.25
},
"mutageni... | 0 | val | seen | CC(O)c1cc[nH+]c(N2CCN(CC(C)(C)OCc3cccc(F)c3)CC2)c1 | bbbp+drd2+plogp |
mumoinstruct:train:b7ff3ef9a9f4c38b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CNC(=O)c1ccncc1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficie... | <SMILES> CN(C)c1cccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)c1 </SMILES> | {"source_smiles": "O=C(CNC(=O)c1ccncc1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -20.79, "target": -19.66, "change": 1.13}, "qed": {"source": 0.47, "target": 0.6, "change": 0.13}, "drd2": {"source": 0.24, "target": 0.48, "change": 0.24}, "bbbp": {"source": 0.61, "target": 0.9, "ch... | bbbp+drd2+plogp | O=C(CNC(=O)c1ccncc1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | CN(C)c1cccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)c1 | {
"plogp": {
"source": -20.79,
"target": -19.66,
"change": 1.13
},
"qed": {
"source": 0.47,
"target": 0.6,
"change": 0.13
},
"drd2": {
"source": 0.24,
"target": 0.48,
"change": 0.24
},
"bbbp": {
"source": 0.61,
"target": 0.9,
"change": 0.29
},
"mutagenic... | 2 | val | seen | CN(C)c1cccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)c1 | bbbp+drd2+plogp |
mumoinstruct:train:4552247a80996d62 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(N2CCNCC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficie... | <SMILES> Cc1cc(C2CCN(CCCF)CC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 </SMILES> | {"source_smiles": "Cc1cc(N2CCNCC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12", "properties": {"plogp": {"source": 0.47, "target": 1.79, "change": 1.32}, "qed": {"source": 0.29, "target": 0.22, "change": -0.07}, "drd2": {"source": 0.28, "target": 0.93, "change": 0.65}, "bbbp": {"source": 0.26, "target": 0.67, "cha... | bbbp+drd2+plogp | Cc1cc(N2CCNCC2)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": 0.47,
"target": 1.79,
"change": 1.32
},
"qed": {
"source": 0.29,
"target": 0.22,
"change": -0.07
},
"drd2": {
"source": 0.28,
"target": 0.93,
"change": 0.65
},
"bbbp": {
"source": 0.26,
"target": 0.67,
"change": 0.41
},
"mutagenici... | 4 | val | seen | Cc1cc(C2CCN(CCCF)CC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 | bbbp+drd2+plogp |
mumoinstruct:train:633ede8c04b7c079 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CN(CCC(=O)NCC(=O)O)CCC1(C)c1cccc(O)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
You... | <SMILES> CC1CN(CCCc2ccccc2)CCC1(C)c1cccc(O)c1 </SMILES> | {"source_smiles": "CC1CN(CCC(=O)NCC(=O)O)CCC1(C)c1cccc(O)c1", "properties": {"plogp": {"source": -0.51, "target": 1.91, "change": 2.42}, "qed": {"source": 0.73, "target": 0.87, "change": 0.14}, "drd2": {"source": 0.07, "target": 0.84, "change": 0.77}, "bbbp": {"source": 0.71, "target": 0.96, "change": 0.25}, "mutagenic... | bbbp+drd2+plogp | CC1CN(CCC(=O)NCC(=O)O)CCC1(C)c1cccc(O)c1 | CC1CN(CCCc2ccccc2)CCC1(C)c1cccc(O)c1 | {
"plogp": {
"source": -0.51,
"target": 1.91,
"change": 2.42
},
"qed": {
"source": 0.73,
"target": 0.87,
"change": 0.14
},
"drd2": {
"source": 0.07,
"target": 0.84,
"change": 0.77
},
"bbbp": {
"source": 0.71,
"target": 0.96,
"change": 0.25
},
"mutagenici... | 0 | val | seen | CC1CN(CCCc2ccccc2)CCC1(C)c1cccc(O)c1 | bbbp+drd2+plogp |
mumoinstruct:train:13d971704428f218 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CCN1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized log... | <SMILES> CC(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 </SMILES> | {"source_smiles": "CCC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CCN1", "properties": {"plogp": {"source": 0.07, "target": 1.08, "change": 1.01}, "qed": {"source": 0.88, "target": 0.89, "change": 0.01}, "drd2": {"source": 0.06, "target": 0.32, "change": 0.26}, "bbbp": {"source": 0.4, "target": 0.63, "change": 0.23}, "mutag... | bbbp+drd2+plogp | CCC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CCN1 | CC(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | {
"plogp": {
"source": 0.07,
"target": 1.08,
"change": 1.01
},
"qed": {
"source": 0.88,
"target": 0.89,
"change": 0.01
},
"drd2": {
"source": 0.06,
"target": 0.32,
"change": 0.26
},
"bbbp": {
"source": 0.4,
"target": 0.63,
"change": 0.23
},
"mutagenicity... | 0 | val | seen | CC(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:8e81744b63088e26 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccn[nH]5)C4)CC3C(=O)O)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (p... | <SMILES> COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccc(C(F)(F)F)cc5F)C4)CC3C(=O)O)c2c1 </SMILES> | {"source_smiles": "COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccn[nH]5)C4)CC3C(=O)O)c2c1", "properties": {"plogp": {"source": 0.09, "target": 1.84, "change": 1.75}, "qed": {"source": 0.47, "target": 0.32, "change": -0.15}, "drd2": {"source": 0.29, "target": 0.55, "change": 0.26}, "bbbp": {"source": 0.62, "target": 0.91, "change":... | bbbp+drd2+plogp | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccn[nH]5)C4)CC3C(=O)O)c2c1 | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccc(C(F)(F)F)cc5F)C4)CC3C(=O)O)c2c1 | {
"plogp": {
"source": 0.09,
"target": 1.84,
"change": 1.75
},
"qed": {
"source": 0.47,
"target": 0.32,
"change": -0.15
},
"drd2": {
"source": 0.29,
"target": 0.55,
"change": 0.26
},
"bbbp": {
"source": 0.62,
"target": 0.91,
"change": 0.29
},
"mutagenici... | 5 | val | seen | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccc(C(F)(F)F)cc5F)C4)CC3C(=O)O)c2c1 | bbbp+drd2+plogp |
mumoinstruct:train:7ad03ea0ea236285 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc(-c2cc3ccncc3cc2OC2CCNCC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)... | <SMILES> FC(F)(F)Oc1ccc(-c2cc3ccncc3cc2OC2CCNCC2)cc1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc(-c2cc3ccncc3cc2OC2CCNCC2)cc1", "properties": {"plogp": {"source": 1.05, "target": 2.57, "change": 1.52}, "qed": {"source": 0.72, "target": 0.69, "change": -0.03}, "drd2": {"source": 0.15, "target": 0.49, "change": 0.34}, "bbbp": {"source": 0.71, "target": 0.94, "change": 0.23}, "mutag... | bbbp+drd2+plogp | NS(=O)(=O)c1ccc(-c2cc3ccncc3cc2OC2CCNCC2)cc1 | FC(F)(F)Oc1ccc(-c2cc3ccncc3cc2OC2CCNCC2)cc1 | {
"plogp": {
"source": 1.05,
"target": 2.57,
"change": 1.52
},
"qed": {
"source": 0.72,
"target": 0.69,
"change": -0.03
},
"drd2": {
"source": 0.15,
"target": 0.49,
"change": 0.34
},
"bbbp": {
"source": 0.71,
"target": 0.94,
"change": 0.23
},
"mutagenici... | 2 | val | seen | FC(F)(F)Oc1ccc(-c2cc3ccncc3cc2OC2CCNCC2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:6ac16424e80c796e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(C(C)=O)ccc1OCCCN1CC[NH+](C)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your r... | <SMILES> COc1cc(C(C)=O)ccc1OCCCN1CCC(=C(c2ccccc2)c2ccccc2)CC1 </SMILES> | {"source_smiles": "COc1cc(C(C)=O)ccc1OCCCN1CC[NH+](C)CC1", "properties": {"plogp": {"source": -1.21, "target": 3.77, "change": 4.98}, "qed": {"source": 0.59, "target": 0.28, "change": -0.31}, "drd2": {"source": 0.02, "target": 0.26, "change": 0.24}, "bbbp": {"source": 0.65, "target": 0.9, "change": 0.25}, "mutagenicity... | bbbp+drd2+plogp | COc1cc(C(C)=O)ccc1OCCCN1CC[NH+](C)CC1 | COc1cc(C(C)=O)ccc1OCCCN1CCC(=C(c2ccccc2)c2ccccc2)CC1 | {
"plogp": {
"source": -1.21,
"target": 3.77,
"change": 4.98
},
"qed": {
"source": 0.59,
"target": 0.28,
"change": -0.31
},
"drd2": {
"source": 0.02,
"target": 0.26,
"change": 0.24
},
"bbbp": {
"source": 0.65,
"target": 0.9,
"change": 0.25
},
"mutagenici... | 0 | val | seen | COc1cc(C(C)=O)ccc1OCCCN1CCC(=C(c2ccccc2)c2ccccc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:c725b9a06cbcc3b1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n1)N(C(=O)CN)CC2 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficie... | <SMILES> CCCN1CCC(Oc2ccc(OC)c(Nc3nc(Nc4cccc(F)c4C(N)=O)c4cc[nH]c4n3)c2)CC1 </SMILES> | {"source_smiles": "COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n1)N(C(=O)CN)CC2", "properties": {"plogp": {"source": 0.34, "target": 2.15, "change": 1.81}, "qed": {"source": 0.26, "target": 0.23, "change": -0.03}, "drd2": {"source": 0.03, "target": 0.35, "change": 0.32}, "bbbp": {"source": 0.48, "target": 0.71, "cha... | bbbp+drd2+plogp | COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n1)N(C(=O)CN)CC2 | CCCN1CCC(Oc2ccc(OC)c(Nc3nc(Nc4cccc(F)c4C(N)=O)c4cc[nH]c4n3)c2)CC1 | {
"plogp": {
"source": 0.34,
"target": 2.15,
"change": 1.81
},
"qed": {
"source": 0.26,
"target": 0.23,
"change": -0.03
},
"drd2": {
"source": 0.03,
"target": 0.35,
"change": 0.32
},
"bbbp": {
"source": 0.48,
"target": 0.71,
"change": 0.23
},
"mutagenici... | 1 | val | seen | CCCN1CCC(Oc2ccc(OC)c(Nc3nc(Nc4cccc(F)c4C(N)=O)c4cc[nH]c4n3)c2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:acc3c7bb53d21c1f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CC(C)NC(C)C3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C(C)CC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CC(C)NC(C)C3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.22, "target": 0.78, "change": 1.0}, "qed": {"source": 0.59, "target": 0.55, "change": -0.04}, "drd2": {"source": 0.04, "target": 0.32, "change": 0.28}, "bbbp": {"source": 0.39, "target": 0.7, "change":... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC(C)NC(C)C3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(C(C)CC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.22,
"target": 0.78,
"change": 1
},
"qed": {
"source": 0.59,
"target": 0.55,
"change": -0.04
},
"drd2": {
"source": 0.04,
"target": 0.32,
"change": 0.28
},
"bbbp": {
"source": 0.39,
"target": 0.7,
"change": 0.31
},
"mutagenicity"... | 4 | val | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C(C)CC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:31818a45d0a9f697 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1C[NH+]2CCCC2CN1Cc1cccc(C(N)=[NH2+])c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
You... | <SMILES> CC1C[NH+]2CCCC2CN1CCc1cccc(N)c1 </SMILES> | {"source_smiles": "CC1C[NH+]2CCCC2CN1Cc1cccc(C(N)=[NH2+])c1", "properties": {"plogp": {"source": -5.14, "target": -3.05, "change": 2.09}, "qed": {"source": 0.46, "target": 0.78, "change": 0.32}, "drd2": {"source": 0.03, "target": 0.41, "change": 0.38}, "bbbp": {"source": 0.44, "target": 0.76, "change": 0.32}, "mutageni... | bbbp+drd2+plogp | CC1C[NH+]2CCCC2CN1Cc1cccc(C(N)=[NH2+])c1 | CC1C[NH+]2CCCC2CN1CCc1cccc(N)c1 | {
"plogp": {
"source": -5.14,
"target": -3.05,
"change": 2.09
},
"qed": {
"source": 0.46,
"target": 0.78,
"change": 0.32
},
"drd2": {
"source": 0.03,
"target": 0.41,
"change": 0.38
},
"bbbp": {
"source": 0.44,
"target": 0.76,
"change": 0.32
},
"mutagenic... | 2 | val | seen | CC1C[NH+]2CCCC2CN1CCc1cccc(N)c1 | bbbp+drd2+plogp |
mumoinstruct:train:58d937a525d099c5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2cc(F)c(C(=O)N3CCn4cnnc4C3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient... | <SMILES> CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(C4CCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2cc(F)c(C(=O)N3CCn4cnnc4C3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": 0.07, "target": 1.07, "change": 1.0}, "qed": {"source": 0.44, "target": 0.55, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.36, "change": 0.35}, "bbbp": {"source": 0.61, "target": 0.84, "change"... | bbbp+drd2+plogp | CCc1ncnc(-c2cc(F)c(C(=O)N3CCn4cnnc4C3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(C4CCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": 0.07,
"target": 1.07,
"change": 1
},
"qed": {
"source": 0.44,
"target": 0.55,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0.36,
"change": 0.35
},
"bbbp": {
"source": 0.61,
"target": 0.84,
"change": 0.23
},
"mutagenicity":... | 2 | val | seen | CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(C4CCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:420cc871b3f0cb56 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-wate... | <SMILES> OC12Cc3c([nH]c4ccccc34)C3Oc4c(-c5ccccc5)ccc5c4C31CCN(CC1CC1)C2C5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4", "properties": {"plogp": {"source": -28.81, "target": -17.52, "change": 11.29}, "qed": {"source": 0.26, "target": 0.41, "change": 0.15}, "drd2": {"source": 0.04, "target": 0.91, "change": 0.87}, "bbbp": {"source": 0... | bbbp+drd2+plogp | Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 | OC12Cc3c([nH]c4ccccc34)C3Oc4c(-c5ccccc5)ccc5c4C31CCN(CC1CC1)C2C5 | {
"plogp": {
"source": -28.81,
"target": -17.52,
"change": 11.29
},
"qed": {
"source": 0.26,
"target": 0.41,
"change": 0.15
},
"drd2": {
"source": 0.04,
"target": 0.91,
"change": 0.87
},
"bbbp": {
"source": 0.57,
"target": 0.96,
"change": 0.39
},
"mutage... | 1 | val | seen | OC12Cc3c([nH]c4ccccc34)C3Oc4c(-c5ccccc5)ccc5c4C31CCN(CC1CC1)C2C5 | bbbp+drd2+plogp |
mumoinstruct:train:213d801dea1fae6f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CCO)CC3)cc21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized log... | <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccc(N)cc4)CC3)cc21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CCO)CC3)cc21", "properties": {"plogp": {"source": -0.04, "target": 1.21, "change": 1.25}, "qed": {"source": 0.82, "target": 0.61, "change": -0.21}, "drd2": {"source": 0.03, "target": 0.34, "change": 0.31}, "bbbp": {"source": 0.17, "target": 0.39, "change": 0.22}, "mu... | bbbp+drd2+plogp | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CCO)CC3)cc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccc(N)cc4)CC3)cc21 | {
"plogp": {
"source": -0.04,
"target": 1.21,
"change": 1.25
},
"qed": {
"source": 0.82,
"target": 0.61,
"change": -0.21
},
"drd2": {
"source": 0.03,
"target": 0.34,
"change": 0.31
},
"bbbp": {
"source": 0.17,
"target": 0.39,
"change": 0.22
},
"mutagenic... | 4 | val | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccc(N)cc4)CC3)cc21 | bbbp+drd2+plogp |
mumoinstruct:train:6ff056207c1ed611 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccn[nH]5)C4)CC3C(=O)O)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (p... | <SMILES> COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccccc5F)C4)CC3C(=O)O)c2c1 </SMILES> | {"source_smiles": "COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccn[nH]5)C4)CC3C(=O)O)c2c1", "properties": {"plogp": {"source": 0.09, "target": 1.37, "change": 1.28}, "qed": {"source": 0.47, "target": 0.45, "change": -0.02}, "drd2": {"source": 0.29, "target": 0.53, "change": 0.24}, "bbbp": {"source": 0.62, "target": 0.91, "change":... | bbbp+drd2+plogp | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccn[nH]5)C4)CC3C(=O)O)c2c1 | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccccc5F)C4)CC3C(=O)O)c2c1 | {
"plogp": {
"source": 0.09,
"target": 1.37,
"change": 1.28
},
"qed": {
"source": 0.47,
"target": 0.45,
"change": -0.02
},
"drd2": {
"source": 0.29,
"target": 0.53,
"change": 0.24
},
"bbbp": {
"source": 0.62,
"target": 0.91,
"change": 0.29
},
"mutagenici... | 4 | val | seen | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccccc5F)C4)CC3C(=O)O)c2c1 | bbbp+drd2+plogp |
mumoinstruct:train:f55ef0a15db6a5d1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccn[nH]5)C4)CC3C(=O)O)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (p... | <SMILES> COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5cccc(C(F)(F)F)c5F)C4)CC3C(=O)O)c2c1 </SMILES> | {"source_smiles": "COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccn[nH]5)C4)CC3C(=O)O)c2c1", "properties": {"plogp": {"source": 0.09, "target": 1.8, "change": 1.71}, "qed": {"source": 0.47, "target": 0.32, "change": -0.15}, "drd2": {"source": 0.29, "target": 0.49, "change": 0.2}, "bbbp": {"source": 0.62, "target": 0.92, "change": 0... | bbbp+drd2+plogp | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccn[nH]5)C4)CC3C(=O)O)c2c1 | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5cccc(C(F)(F)F)c5F)C4)CC3C(=O)O)c2c1 | {
"plogp": {
"source": 0.09,
"target": 1.8,
"change": 1.71
},
"qed": {
"source": 0.47,
"target": 0.32,
"change": -0.15
},
"drd2": {
"source": 0.29,
"target": 0.49,
"change": 0.2
},
"bbbp": {
"source": 0.62,
"target": 0.92,
"change": 0.3
},
"mutagenicity"... | 1 | val | seen | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5cccc(C(F)(F)F)c5F)C4)CC3C(=O)O)c2c1 | bbbp+drd2+plogp |
mumoinstruct:train:3efceb7a9ddfe5b0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1COc2c(cccc2N2CCN(CC(O)COc3ccccc3C(=O)c3ccccc3)CC2)N1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pen... | <SMILES> Cc1cccc(N2CCN(CC(O)COc3ccccc3C(=O)c3ccccc3)CC2)c1C </SMILES> | {"source_smiles": "O=C1COc2c(cccc2N2CCN(CC(O)COc3ccccc3C(=O)c3ccccc3)CC2)N1", "properties": {"plogp": {"source": 0.56, "target": 1.9, "change": 1.34}, "qed": {"source": 0.47, "target": 0.53, "change": 0.06}, "drd2": {"source": 0.07, "target": 0.38, "change": 0.31}, "bbbp": {"source": 0.47, "target": 0.76, "change": 0.2... | bbbp+drd2+plogp | O=C1COc2c(cccc2N2CCN(CC(O)COc3ccccc3C(=O)c3ccccc3)CC2)N1 | Cc1cccc(N2CCN(CC(O)COc3ccccc3C(=O)c3ccccc3)CC2)c1C | {
"plogp": {
"source": 0.56,
"target": 1.9,
"change": 1.34
},
"qed": {
"source": 0.47,
"target": 0.53,
"change": 0.06
},
"drd2": {
"source": 0.07,
"target": 0.38,
"change": 0.31
},
"bbbp": {
"source": 0.47,
"target": 0.76,
"change": 0.29
},
"mutagenicity... | 0 | val | seen | Cc1cccc(N2CCN(CC(O)COc3ccccc3C(=O)c3ccccc3)CC2)c1C | bbbp+drd2+plogp |
mumoinstruct:train:1c86edf139e4e983 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(N)c1ccc(-c2cc3ncn(C)c(=O)c3c(NCCCO)n2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)... | <SMILES> CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(NCCCO)n3)cc2)CC1 </SMILES> | {"source_smiles": "CC(N)c1ccc(-c2cc3ncn(C)c(=O)c3c(NCCCO)n2)cc1", "properties": {"plogp": {"source": -0.17, "target": 1.1, "change": 1.27}, "qed": {"source": 0.58, "target": 0.57, "change": -0.01}, "drd2": {"source": 0.0, "target": 0.42, "change": 0.42}, "bbbp": {"source": 0.57, "target": 0.82, "change": 0.25}, "mutage... | bbbp+drd2+plogp | CC(N)c1ccc(-c2cc3ncn(C)c(=O)c3c(NCCCO)n2)cc1 | CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(NCCCO)n3)cc2)CC1 | {
"plogp": {
"source": -0.17,
"target": 1.1,
"change": 1.27
},
"qed": {
"source": 0.58,
"target": 0.57,
"change": -0.01
},
"drd2": {
"source": 0,
"target": 0.42,
"change": 0.42
},
"bbbp": {
"source": 0.57,
"target": 0.82,
"change": 0.25
},
"mutagenicity"... | 1 | val | seen | CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(NCCCO)n3)cc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:86378be2c0ba740d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1(O)C(O)CC2C3CCc4cc(O)ccc4C3CCC21C </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your re... | <SMILES> CC12CCC3c4ccc(O)cc4CCC3C1CCC2(F)F </SMILES> | {"source_smiles": "CC1(O)C(O)CC2C3CCc4cc(O)ccc4C3CCC21C", "properties": {"plogp": {"source": -0.63, "target": 0.89, "change": 1.52}, "qed": {"source": 0.69, "target": 0.72, "change": 0.03}, "drd2": {"source": 0.09, "target": 0.36, "change": 0.27}, "bbbp": {"source": 0.6, "target": 0.95, "change": 0.35}, "mutagenicity":... | bbbp+drd2+plogp | CC1(O)C(O)CC2C3CCc4cc(O)ccc4C3CCC21C | CC12CCC3c4ccc(O)cc4CCC3C1CCC2(F)F | {
"plogp": {
"source": -0.63,
"target": 0.89,
"change": 1.52
},
"qed": {
"source": 0.69,
"target": 0.72,
"change": 0.03
},
"drd2": {
"source": 0.09,
"target": 0.36,
"change": 0.27
},
"bbbp": {
"source": 0.6,
"target": 0.95,
"change": 0.35
},
"mutagenicit... | 2 | val | seen | CC12CCC3c4ccc(O)cc4CCC3C1CCC2(F)F | bbbp+drd2+plogp |
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