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:e93eadc4db2332de | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2c3c(n(C)c2c1)C(CO)NCC31CCN(S(=O)(=O)c2cccc(F)c2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (... | <SMILES> COc1ccc2c3c(n(C)c2c1)C(CO)NCC31CCN(Cc2ccc(Cl)cc2)CC1 </SMILES> | {"source_smiles": "COc1ccc2c3c(n(C)c2c1)C(CO)NCC31CCN(S(=O)(=O)c2cccc(F)c2)CC1", "properties": {"plogp": {"source": -0.5, "target": 0.59, "change": 1.09}, "qed": {"source": 0.61, "target": 0.64, "change": 0.03}, "drd2": {"source": 0.02, "target": 0.89, "change": 0.87}, "bbbp": {"source": 0.63, "target": 0.85, "change":... | bbbp+drd2+plogp | COc1ccc2c3c(n(C)c2c1)C(CO)NCC31CCN(S(=O)(=O)c2cccc(F)c2)CC1 | COc1ccc2c3c(n(C)c2c1)C(CO)NCC31CCN(Cc2ccc(Cl)cc2)CC1 | {
"plogp": {
"source": -0.5,
"target": 0.59,
"change": 1.09
},
"qed": {
"source": 0.61,
"target": 0.64,
"change": 0.03
},
"drd2": {
"source": 0.02,
"target": 0.89,
"change": 0.87
},
"bbbp": {
"source": 0.63,
"target": 0.85,
"change": 0.22
},
"mutagenicit... | 4 | train | seen | COc1ccc2c3c(n(C)c2c1)C(CO)NCC31CCN(Cc2ccc(Cl)cc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:f65a8a3cf344b751 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(CNCCNCC(C)O)ccc1OCc1ccc(Cl)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your r... | <SMILES> COc1cc(CNCCCN(C)C)ccc1OCc1ccc(Cl)nc1 </SMILES> | {"source_smiles": "COc1cc(CNCCNCC(C)O)ccc1OCc1ccc(Cl)nc1", "properties": {"plogp": {"source": 0.56, "target": 1.93, "change": 1.37}, "qed": {"source": 0.41, "target": 0.52, "change": 0.11}, "drd2": {"source": 0.13, "target": 0.34, "change": 0.21}, "bbbp": {"source": 0.29, "target": 0.83, "change": 0.54}, "mutagenicity"... | bbbp+drd2+plogp | COc1cc(CNCCNCC(C)O)ccc1OCc1ccc(Cl)nc1 | COc1cc(CNCCCN(C)C)ccc1OCc1ccc(Cl)nc1 | {
"plogp": {
"source": 0.56,
"target": 1.93,
"change": 1.37
},
"qed": {
"source": 0.41,
"target": 0.52,
"change": 0.11
},
"drd2": {
"source": 0.13,
"target": 0.34,
"change": 0.21
},
"bbbp": {
"source": 0.29,
"target": 0.83,
"change": 0.54
},
"mutagenicit... | 4 | train | seen | COc1cc(CNCCCN(C)C)ccc1OCc1ccc(Cl)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:2f3de5d472885930 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(C(=O)NC2CCN(C)CC2)c(F)cc1Nc1ncc(Cl)c(Oc2cccc3c2C(=O)NC(C)CO3)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition co... | <SMILES> COc1cc(C(=O)NC2CCN(C)CC2)c(F)cc1Nc1ncc(Cl)c(Oc2cccc3c2C(=O)CC3)n1 </SMILES> | {"source_smiles": "COc1cc(C(=O)NC2CCN(C)CC2)c(F)cc1Nc1ncc(Cl)c(Oc2cccc3c2C(=O)NC(C)CO3)n1", "properties": {"plogp": {"source": -2.72, "target": 1.98, "change": 4.7}, "qed": {"source": 0.38, "target": 0.44, "change": 0.06}, "drd2": {"source": 0.22, "target": 0.5, "change": 0.28}, "bbbp": {"source": 0.49, "target": 0.78,... | bbbp+drd2+plogp | COc1cc(C(=O)NC2CCN(C)CC2)c(F)cc1Nc1ncc(Cl)c(Oc2cccc3c2C(=O)NC(C)CO3)n1 | COc1cc(C(=O)NC2CCN(C)CC2)c(F)cc1Nc1ncc(Cl)c(Oc2cccc3c2C(=O)CC3)n1 | {
"plogp": {
"source": -2.72,
"target": 1.98,
"change": 4.7
},
"qed": {
"source": 0.38,
"target": 0.44,
"change": 0.06
},
"drd2": {
"source": 0.22,
"target": 0.5,
"change": 0.28
},
"bbbp": {
"source": 0.49,
"target": 0.78,
"change": 0.29
},
"mutagenicity... | 5 | train | seen | COc1cc(C(=O)NC2CCN(C)CC2)c(F)cc1Nc1ncc(Cl)c(Oc2cccc3c2C(=O)CC3)n1 | bbbp+drd2+plogp |
mumoinstruct:train:08ba59d88f2d9e0c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=c1cc(-c2ccc(O)cc2)oc2c(CN3CCOCC3)c(O)cc(O)c12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized lo... | <SMILES> O=c1cc(-c2ccc(O)cc2)oc2c(CN3CCC(Cc4ccccc4)CC3)c(O)cc(O)c12 </SMILES> | {"source_smiles": "O=c1cc(-c2ccc(O)cc2)oc2c(CN3CCOCC3)c(O)cc(O)c12", "properties": {"plogp": {"source": 0.77, "target": 2.58, "change": 1.81}, "qed": {"source": 0.65, "target": 0.39, "change": -0.26}, "drd2": {"source": 0.01, "target": 0.26, "change": 0.25}, "bbbp": {"source": 0.44, "target": 0.64, "change": 0.2}, "mut... | bbbp+drd2+plogp | O=c1cc(-c2ccc(O)cc2)oc2c(CN3CCOCC3)c(O)cc(O)c12 | O=c1cc(-c2ccc(O)cc2)oc2c(CN3CCC(Cc4ccccc4)CC3)c(O)cc(O)c12 | {
"plogp": {
"source": 0.77,
"target": 2.58,
"change": 1.81
},
"qed": {
"source": 0.65,
"target": 0.39,
"change": -0.26
},
"drd2": {
"source": 0.01,
"target": 0.26,
"change": 0.25
},
"bbbp": {
"source": 0.44,
"target": 0.64,
"change": 0.2
},
"mutagenicit... | 0 | train | seen | O=c1cc(-c2ccc(O)cc2)oc2c(CN3CCC(Cc4ccccc4)CC3)c(O)cc(O)c12 | bbbp+drd2+plogp |
mumoinstruct:train:1b51a620c08cd093 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(CC(CCN1CCC(O)(c2ccc([S+](C)[O-])cc2)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cccc2ccccc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water par... | <SMILES> CN(CC(CCN1CCC(c2ccccn2)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cccc2ccccc12 </SMILES> | {"source_smiles": "CN(CC(CCN1CCC(O)(c2ccc([S+](C)[O-])cc2)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cccc2ccccc12", "properties": {"plogp": {"source": 2.49, "target": 3.86, "change": 1.37}, "qed": {"source": 0.2, "target": 0.23, "change": 0.03}, "drd2": {"source": 0.34, "target": 0.81, "change": 0.47}, "bbbp": {"source": 0.63, "targe... | bbbp+drd2+plogp | CN(CC(CCN1CCC(O)(c2ccc([S+](C)[O-])cc2)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cccc2ccccc12 | CN(CC(CCN1CCC(c2ccccn2)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cccc2ccccc12 | {
"plogp": {
"source": 2.49,
"target": 3.86,
"change": 1.37
},
"qed": {
"source": 0.2,
"target": 0.23,
"change": 0.03
},
"drd2": {
"source": 0.34,
"target": 0.81,
"change": 0.47
},
"bbbp": {
"source": 0.63,
"target": 0.96,
"change": 0.33
},
"mutagenicity... | 4 | train | seen | CN(CC(CCN1CCC(c2ccccn2)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cccc2ccccc12 | bbbp+drd2+plogp |
mumoinstruct:train:f530310bde83a089 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NCC1CCCc2cc(S(=O)(=O)c3cn[nH]c3)ccc21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your r... | <SMILES> NCC1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21 </SMILES> | {"source_smiles": "NCC1CCCc2cc(S(=O)(=O)c3cn[nH]c3)ccc21", "properties": {"plogp": {"source": -0.56, "target": 0.97, "change": 1.53}, "qed": {"source": 0.9, "target": 0.95, "change": 0.05}, "drd2": {"source": 0.22, "target": 0.48, "change": 0.26}, "bbbp": {"source": 0.64, "target": 0.93, "change": 0.29}, "mutagenicity"... | bbbp+drd2+plogp | NCC1CCCc2cc(S(=O)(=O)c3cn[nH]c3)ccc21 | NCC1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21 | {
"plogp": {
"source": -0.56,
"target": 0.97,
"change": 1.53
},
"qed": {
"source": 0.9,
"target": 0.95,
"change": 0.05
},
"drd2": {
"source": 0.22,
"target": 0.48,
"change": 0.26
},
"bbbp": {
"source": 0.64,
"target": 0.93,
"change": 0.29
},
"mutagenicit... | 0 | train | seen | NCC1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21 | bbbp+drd2+plogp |
mumoinstruct:train:32c82b88a3425c64 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNC(=S)NNC(=O)C1CCC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CN1Cc1c(F)cccc1OC </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partitio... | <SMILES> COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C </SMILES> | {"source_smiles": "CNC(=S)NNC(=O)C1CCC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CN1Cc1c(F)cccc1OC", "properties": {"plogp": {"source": -0.3, "target": 1.44, "change": 1.74}, "qed": {"source": 0.16, "target": 0.41, "change": 0.25}, "drd2": {"source": 0.05, "target": 0.34, "change": 0.29}, "bbbp": {"source": 0.39, "target": ... | bbbp+drd2+plogp | CNC(=S)NNC(=O)C1CCC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CN1Cc1c(F)cccc1OC | COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C | {
"plogp": {
"source": -0.3,
"target": 1.44,
"change": 1.74
},
"qed": {
"source": 0.16,
"target": 0.41,
"change": 0.25
},
"drd2": {
"source": 0.05,
"target": 0.34,
"change": 0.29
},
"bbbp": {
"source": 0.39,
"target": 0.78,
"change": 0.39
},
"mutagenicit... | 5 | train | seen | COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C | 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(CC(F)(F)F)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": 0.98, "change": 1.86}, "qed": {"source": 0.58, "target": 0.51, "change": -0.07}, "drd2": {"source": 0.01, "target": 0.49, "change": 0.48}, "bbbp": {"source": 0.25, "target": 0.64, "change": ... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)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": -0.88,
"target": 0.98,
"change": 1.86
},
"qed": {
"source": 0.58,
"target": 0.51,
"change": -0.07
},
"drd2": {
"source": 0.01,
"target": 0.49,
"change": 0.48
},
"bbbp": {
"source": 0.25,
"target": 0.64,
"change": 0.39
},
"mutagenic... | 4 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)(F)F)CC3)c(OC)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:df4cb8c2a34150ca | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1Cn2cc(C(=O)O)c(=O)c3cc(F)c(N4CCN(C)CC4)c(c32)S1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized... | <SMILES> CC1Cn2cc(C(=O)O)c(=O)c3cc(F)c(N4CCN(Cc5ccccc5C(F)(F)F)CC4)c(c32)S1 </SMILES> | {"source_smiles": "CC1Cn2cc(C(=O)O)c(=O)c3cc(F)c(N4CCN(C)CC4)c(c32)S1", "properties": {"plogp": {"source": -0.5, "target": 1.27, "change": 1.77}, "qed": {"source": 0.86, "target": 0.5, "change": -0.36}, "drd2": {"source": 0.08, "target": 0.34, "change": 0.26}, "bbbp": {"source": 0.19, "target": 0.48, "change": 0.29}, "... | bbbp+drd2+plogp | CC1Cn2cc(C(=O)O)c(=O)c3cc(F)c(N4CCN(C)CC4)c(c32)S1 | CC1Cn2cc(C(=O)O)c(=O)c3cc(F)c(N4CCN(Cc5ccccc5C(F)(F)F)CC4)c(c32)S1 | {
"plogp": {
"source": -0.5,
"target": 1.27,
"change": 1.77
},
"qed": {
"source": 0.86,
"target": 0.5,
"change": -0.36
},
"drd2": {
"source": 0.08,
"target": 0.34,
"change": 0.26
},
"bbbp": {
"source": 0.19,
"target": 0.48,
"change": 0.29
},
"mutagenicit... | 5 | train | seen | CC1Cn2cc(C(=O)O)c(=O)c3cc(F)c(N4CCN(Cc5ccccc5C(F)(F)F)CC4)c(c32)S1 | bbbp+drd2+plogp |
mumoinstruct:train:23ef47a41711d7cc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCNC(C)(CO)CO </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized l... | <SMILES> COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CC(OC)C1 </SMILES> | {"source_smiles": "COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCNC(C)(CO)CO", "properties": {"plogp": {"source": 1.0, "target": 2.15, "change": 1.15}, "qed": {"source": 0.35, "target": 0.49, "change": 0.14}, "drd2": {"source": 0.05, "target": 0.48, "change": 0.43}, "bbbp": {"source": 0.48, "target": 0.93, "change": 0.45}, "mut... | bbbp+drd2+plogp | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCNC(C)(CO)CO | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CC(OC)C1 | {
"plogp": {
"source": 1,
"target": 2.15,
"change": 1.15
},
"qed": {
"source": 0.35,
"target": 0.49,
"change": 0.14
},
"drd2": {
"source": 0.05,
"target": 0.48,
"change": 0.43
},
"bbbp": {
"source": 0.48,
"target": 0.93,
"change": 0.45
},
"mutagenicity":... | 1 | train | seen | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CC(OC)C1 | bbbp+drd2+plogp |
mumoinstruct:train:d6a275b31c350167 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2C)C4O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water pa... | <SMILES> CN1CCC23c4c5ccc(O)c4OC2c2c(c4ccccc4n2CCF)CC3(O)C1C5 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2C)C4O5", "properties": {"plogp": {"source": -28.97, "target": -26.42, "change": 2.55}, "qed": {"source": 0.27, "target": 0.67, "change": 0.4}, "drd2": {"source": 0.04, "target": 0.89, "change": 0.85}, "bbbp": {"source": 0.55, "... | bbbp+drd2+plogp | CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2C)C4O5 | CN1CCC23c4c5ccc(O)c4OC2c2c(c4ccccc4n2CCF)CC3(O)C1C5 | {
"plogp": {
"source": -28.97,
"target": -26.42,
"change": 2.55
},
"qed": {
"source": 0.27,
"target": 0.67,
"change": 0.4
},
"drd2": {
"source": 0.04,
"target": 0.89,
"change": 0.85
},
"bbbp": {
"source": 0.55,
"target": 0.98,
"change": 0.43
},
"mutageni... | 5 | train | seen | CN1CCC23c4c5ccc(O)c4OC2c2c(c4ccccc4n2CCF)CC3(O)C1C5 | bbbp+drd2+plogp |
mumoinstruct:train:850a3d8e642b4f4d | 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(O)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(O)C3)nc21", "properties": {"plogp": {"source": -0.88, "target": 1.14, "change": 2.02}, "qed": {"source": 0.87, "target": 0.7, "change": -0.17}, "drd2": {"source": 0.0, "target": 0.22, "change": 0.22}, "bbbp": {"source": 0.2, "target": 0.63, "change": 0.43}, "mutageni... | bbbp+drd2+plogp | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(O)C3)nc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)nc21 | {
"plogp": {
"source": -0.88,
"target": 1.14,
"change": 2.02
},
"qed": {
"source": 0.87,
"target": 0.7,
"change": -0.17
},
"drd2": {
"source": 0,
"target": 0.22,
"change": 0.22
},
"bbbp": {
"source": 0.2,
"target": 0.63,
"change": 0.43
},
"mutagenicity":... | 2 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)nc21 | bbbp+drd2+plogp |
mumoinstruct:train:dc86230ea95e5dc8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCC(N)C(O)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penal... | <SMILES> Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCCN(CCN)CC1 </SMILES> | {"source_smiles": "Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCC(N)C(O)CC1", "properties": {"plogp": {"source": -4.48, "target": -3.37, "change": 1.11}, "qed": {"source": 0.46, "target": 0.5, "change": 0.04}, "drd2": {"source": 0.01, "target": 0.33, "change": 0.32}, "bbbp": {"source": 0.33, "target": 0.69, "change": 0.3... | bbbp+drd2+plogp | Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCC(N)C(O)CC1 | Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCCN(CCN)CC1 | {
"plogp": {
"source": -4.48,
"target": -3.37,
"change": 1.11
},
"qed": {
"source": 0.46,
"target": 0.5,
"change": 0.04
},
"drd2": {
"source": 0.01,
"target": 0.33,
"change": 0.32
},
"bbbp": {
"source": 0.33,
"target": 0.69,
"change": 0.36
},
"mutagenici... | 4 | train | seen | Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCCN(CCN)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:8b58cb93fef1efb0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cccc(C(=O)N2CNC(=O)C23CCN(CCNC(=O)c2ccc4ccccc4c2)CC3)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (... | <SMILES> O=C(NCCN1CCC2(CC1)C(=O)NCN2Cc1cccc2ccccc12)c1ccc2ccccc2c1 </SMILES> | {"source_smiles": "COc1cccc(C(=O)N2CNC(=O)C23CCN(CCNC(=O)c2ccc4ccccc4c2)CC3)c1", "properties": {"plogp": {"source": 0.35, "target": 1.38, "change": 1.03}, "qed": {"source": 0.56, "target": 0.42, "change": -0.14}, "drd2": {"source": 0.05, "target": 0.26, "change": 0.21}, "bbbp": {"source": 0.54, "target": 0.88, "change"... | bbbp+drd2+plogp | COc1cccc(C(=O)N2CNC(=O)C23CCN(CCNC(=O)c2ccc4ccccc4c2)CC3)c1 | O=C(NCCN1CCC2(CC1)C(=O)NCN2Cc1cccc2ccccc12)c1ccc2ccccc2c1 | {
"plogp": {
"source": 0.35,
"target": 1.38,
"change": 1.03
},
"qed": {
"source": 0.56,
"target": 0.42,
"change": -0.14
},
"drd2": {
"source": 0.05,
"target": 0.26,
"change": 0.21
},
"bbbp": {
"source": 0.54,
"target": 0.88,
"change": 0.34
},
"mutagenici... | 0 | train | seen | O=C(NCCN1CCC2(CC1)C(=O)NCN2Cc1cccc2ccccc12)c1ccc2ccccc2c1 | bbbp+drd2+plogp |
mumoinstruct:train:93ec8d3e904df97a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCn1ccnn1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Y... | <SMILES> COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCC1CCN(C)CC1 </SMILES> | {"source_smiles": "COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCn1ccnn1", "properties": {"plogp": {"source": 1.76, "target": 2.89, "change": 1.13}, "qed": {"source": 0.49, "target": 0.53, "change": 0.04}, "drd2": {"source": 0.0, "target": 0.43, "change": 0.43}, "bbbp": {"source": 0.68, "target": 0.96, "change": 0.28}, "mutagenic... | bbbp+drd2+plogp | COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCn1ccnn1 | COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCC1CCN(C)CC1 | {
"plogp": {
"source": 1.76,
"target": 2.89,
"change": 1.13
},
"qed": {
"source": 0.49,
"target": 0.53,
"change": 0.04
},
"drd2": {
"source": 0,
"target": 0.43,
"change": 0.43
},
"bbbp": {
"source": 0.68,
"target": 0.96,
"change": 0.28
},
"mutagenicity":... | 1 | train | seen | COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCC1CCN(C)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:6b02288e22784c60 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(C)O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)F)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(C)O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.22, "target": 0.84, "change": 1.06}, "qed": {"source": 0.53, "target": 0.55, "change": 0.02}, "drd2": {"source": 0.23, "target": 0.46, "change": 0.23}, "bbbp": {"source": 0.35, "target": 0.76, "chang... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(C)O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)F)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.22,
"target": 0.84,
"change": 1.06
},
"qed": {
"source": 0.53,
"target": 0.55,
"change": 0.02
},
"drd2": {
"source": 0.23,
"target": 0.46,
"change": 0.23
},
"bbbp": {
"source": 0.35,
"target": 0.76,
"change": 0.41
},
"mutagenici... | 2 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)F)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:bd3d726e75e5be8e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCC(O)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pen... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCC(O)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": 0.26, "target": 1.27, "change": 1.01}, "qed": {"source": 0.6, "target": 0.57, "change": -0.03}, "drd2": {"source": 0.01, "target": 0.46, "change": 0.45}, "bbbp": {"source": 0.32, "target": 0.8, "change": 0.4... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CCC(O)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": 0.26,
"target": 1.27,
"change": 1.01
},
"qed": {
"source": 0.6,
"target": 0.57,
"change": -0.03
},
"drd2": {
"source": 0.01,
"target": 0.46,
"change": 0.45
},
"bbbp": {
"source": 0.32,
"target": 0.8,
"change": 0.48
},
"mutagenicity... | 2 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:d4575bdec8e77c89 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1cnc(N2CCOCC2)cn1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (... | <SMILES> CC(C)(C)c1ccc(C(=O)NC2CCC(CCN3CCN(c4nccc5c4CCO5)CC3)CC2)cc1 </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1cnc(N2CCOCC2)cn1", "properties": {"plogp": {"source": 0.14, "target": 2.35, "change": 2.21}, "qed": {"source": 0.59, "target": 0.63, "change": 0.04}, "drd2": {"source": 0.3, "target": 0.86, "change": 0.56}, "bbbp": {"source": 0.68, "target": 0.91, "change": ... | bbbp+drd2+plogp | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1cnc(N2CCOCC2)cn1 | CC(C)(C)c1ccc(C(=O)NC2CCC(CCN3CCN(c4nccc5c4CCO5)CC3)CC2)cc1 | {
"plogp": {
"source": 0.14,
"target": 2.35,
"change": 2.21
},
"qed": {
"source": 0.59,
"target": 0.63,
"change": 0.04
},
"drd2": {
"source": 0.3,
"target": 0.86,
"change": 0.56
},
"bbbp": {
"source": 0.68,
"target": 0.91,
"change": 0.23
},
"mutagenicity... | 1 | train | seen | CC(C)(C)c1ccc(C(=O)NC2CCC(CCN3CCN(c4nccc5c4CCO5)CC3)CC2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:35a36d79ac099081 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(NC45CC6CC(CC(N)(C6)C4)C5)c3c2)cc(Cl)c1O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition co... | <SMILES> COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(NC4CCN(C)CC4)c3c2)cc(Cl)c1O </SMILES> | {"source_smiles": "COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(NC45CC6CC(CC(N)(C6)C4)C5)c3c2)cc(Cl)c1O", "properties": {"plogp": {"source": -6.31, "target": 2.72, "change": 9.03}, "qed": {"source": 0.33, "target": 0.48, "change": 0.15}, "drd2": {"source": 0.04, "target": 0.35, "change": 0.31}, "bbbp": {"source": 0.66, "target": 0.9... | bbbp+drd2+plogp | COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(NC45CC6CC(CC(N)(C6)C4)C5)c3c2)cc(Cl)c1O | COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(NC4CCN(C)CC4)c3c2)cc(Cl)c1O | {
"plogp": {
"source": -6.31,
"target": 2.72,
"change": 9.03
},
"qed": {
"source": 0.33,
"target": 0.48,
"change": 0.15
},
"drd2": {
"source": 0.04,
"target": 0.35,
"change": 0.31
},
"bbbp": {
"source": 0.66,
"target": 0.9,
"change": 0.24
},
"mutagenicit... | 2 | train | seen | COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(NC4CCN(C)CC4)c3c2)cc(Cl)c1O | bbbp+drd2+plogp |
mumoinstruct:train:96046095516277b7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(CO)(CO)CO)CC3)c(F)cc2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pena... | <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(C4CC4)CC3)c(F)cc2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(CO)(CO)CO)CC3)c(F)cc2c1=O", "properties": {"plogp": {"source": -1.49, "target": 0.9, "change": 2.39}, "qed": {"source": 0.48, "target": 0.89, "change": 0.41}, "drd2": {"source": 0.05, "target": 0.47, "change": 0.42}, "bbbp": {"source": 0.24, "target": 0.55, "change": 0.3... | bbbp+drd2+plogp | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(CO)(CO)CO)CC3)c(F)cc2c1=O | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C4CC4)CC3)c(F)cc2c1=O | {
"plogp": {
"source": -1.49,
"target": 0.9,
"change": 2.39
},
"qed": {
"source": 0.48,
"target": 0.89,
"change": 0.41
},
"drd2": {
"source": 0.05,
"target": 0.47,
"change": 0.42
},
"bbbp": {
"source": 0.24,
"target": 0.55,
"change": 0.31
},
"mutagenicit... | 4 | train | seen | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C4CC4)CC3)c(F)cc2c1=O | bbbp+drd2+plogp |
mumoinstruct:train:cb62a24ff9738692 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(-n2nnnc2SC)cc1CNC1CCCNC1c1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
You... | <SMILES> COc1ccc(Br)cc1CNC1CCCNC1c1ccccc1 </SMILES> | {"source_smiles": "COc1ccc(-n2nnnc2SC)cc1CNC1CCCNC1c1ccccc1", "properties": {"plogp": {"source": 0.32, "target": 1.53, "change": 1.21}, "qed": {"source": 0.58, "target": 0.83, "change": 0.25}, "drd2": {"source": 0.02, "target": 0.7, "change": 0.68}, "bbbp": {"source": 0.76, "target": 0.97, "change": 0.21}, "mutagenicit... | bbbp+drd2+plogp | COc1ccc(-n2nnnc2SC)cc1CNC1CCCNC1c1ccccc1 | COc1ccc(Br)cc1CNC1CCCNC1c1ccccc1 | {
"plogp": {
"source": 0.32,
"target": 1.53,
"change": 1.21
},
"qed": {
"source": 0.58,
"target": 0.83,
"change": 0.25
},
"drd2": {
"source": 0.02,
"target": 0.7,
"change": 0.68
},
"bbbp": {
"source": 0.76,
"target": 0.97,
"change": 0.21
},
"mutagenicity... | 2 | train | seen | COc1ccc(Br)cc1CNC1CCCNC1c1ccccc1 | 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> Cc1cccc(CN2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c1 </SMILES> | {"source_smiles": "OC(CN1CCNCC1)(Cn1cncn1)c1ccc(F)cc1F", "properties": {"plogp": {"source": -1.42, "target": 0.34, "change": 1.76}, "qed": {"source": 0.83, "target": 0.63, "change": -0.2}, "drd2": {"source": 0.04, "target": 0.28, "change": 0.24}, "bbbp": {"source": 0.67, "target": 0.9, "change": 0.23}, "mutagenicity": ... | bbbp+drd2+plogp | OC(CN1CCNCC1)(Cn1cncn1)c1ccc(F)cc1F | Cc1cccc(CN2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c1 | {
"plogp": {
"source": -1.42,
"target": 0.34,
"change": 1.76
},
"qed": {
"source": 0.83,
"target": 0.63,
"change": -0.2
},
"drd2": {
"source": 0.04,
"target": 0.28,
"change": 0.24
},
"bbbp": {
"source": 0.67,
"target": 0.9,
"change": 0.23
},
"mutagenicit... | 0 | train | seen | Cc1cccc(CN2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c1 | bbbp+drd2+plogp |
mumoinstruct:train:abfc971a2d44e729 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1nc2c(CCN3CCC(NCc4ccc5c(c4)NC(=O)CO5)C(O)C3)c(Cl)cnc2cc1F </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient ... | <SMILES> COc1nc2c(CCN3CCC(NCc4ccc5c(c4)NC(=O)CO5)CC3)c(Cl)cnc2cc1F </SMILES> | {"source_smiles": "COc1nc2c(CCN3CCC(NCc4ccc5c(c4)NC(=O)CO5)C(O)C3)c(Cl)cnc2cc1F", "properties": {"plogp": {"source": -0.63, "target": 1.1, "change": 1.73}, "qed": {"source": 0.44, "target": 0.51, "change": 0.07}, "drd2": {"source": 0.18, "target": 0.41, "change": 0.23}, "bbbp": {"source": 0.65, "target": 0.93, "change"... | bbbp+drd2+plogp | COc1nc2c(CCN3CCC(NCc4ccc5c(c4)NC(=O)CO5)C(O)C3)c(Cl)cnc2cc1F | COc1nc2c(CCN3CCC(NCc4ccc5c(c4)NC(=O)CO5)CC3)c(Cl)cnc2cc1F | {
"plogp": {
"source": -0.63,
"target": 1.1,
"change": 1.73
},
"qed": {
"source": 0.44,
"target": 0.51,
"change": 0.07
},
"drd2": {
"source": 0.18,
"target": 0.41,
"change": 0.23
},
"bbbp": {
"source": 0.65,
"target": 0.93,
"change": 0.28
},
"mutagenicit... | 4 | train | seen | COc1nc2c(CCN3CCC(NCc4ccc5c(c4)NC(=O)CO5)CC3)c(Cl)cnc2cc1F | bbbp+drd2+plogp |
mumoinstruct:train:e66748a220acdd55 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OCC(c1ccccc1)N1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penaliz... | <SMILES> Fc1ccc(CCN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1 </SMILES> | {"source_smiles": "OCC(c1ccccc1)N1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1", "properties": {"plogp": {"source": 0.59, "target": 1.68, "change": 1.09}, "qed": {"source": 0.45, "target": 0.46, "change": 0.01}, "drd2": {"source": 0.4, "target": 0.86, "change": 0.46}, "bbbp": {"source": 0.59, "target": 0.87, "change": 0.28}, ... | bbbp+drd2+plogp | OCC(c1ccccc1)N1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 | Fc1ccc(CCN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1 | {
"plogp": {
"source": 0.59,
"target": 1.68,
"change": 1.09
},
"qed": {
"source": 0.45,
"target": 0.46,
"change": 0.01
},
"drd2": {
"source": 0.4,
"target": 0.86,
"change": 0.46
},
"bbbp": {
"source": 0.59,
"target": 0.87,
"change": 0.28
},
"mutagenicity... | 0 | train | seen | Fc1ccc(CCN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:0a8720139c4776f7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1c(N2CCN(O)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penal... | <SMILES> COc1c(N2CCN(CCC(C)=NNc3ccccc3)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 </SMILES> | {"source_smiles": "COc1c(N2CCN(O)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12", "properties": {"plogp": {"source": -0.36, "target": 1.25, "change": 1.61}, "qed": {"source": 0.82, "target": 0.31, "change": -0.51}, "drd2": {"source": 0.01, "target": 0.36, "change": 0.35}, "bbbp": {"source": 0.49, "target": 0.74, "change": 0.... | bbbp+drd2+plogp | COc1c(N2CCN(O)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 | COc1c(N2CCN(CCC(C)=NNc3ccccc3)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 | {
"plogp": {
"source": -0.36,
"target": 1.25,
"change": 1.61
},
"qed": {
"source": 0.82,
"target": 0.31,
"change": -0.51
},
"drd2": {
"source": 0.01,
"target": 0.36,
"change": 0.35
},
"bbbp": {
"source": 0.49,
"target": 0.74,
"change": 0.25
},
"mutagenic... | 2 | train | seen | COc1c(N2CCN(CCC(C)=NNc3ccccc3)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 | bbbp+drd2+plogp |
mumoinstruct:train:7fcb3ffbb12d1ded | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)C(C)NC(=O)C1Cc2ccccc2CN1C(=O)C(N)Cc1c(C)cc(O)cc1C </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pen... | <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C </SMILES> | {"source_smiles": "COC(=O)C(C)NC(=O)C1Cc2ccccc2CN1C(=O)C(N)Cc1c(C)cc(O)cc1C", "properties": {"plogp": {"source": -1.0, "target": 0.32, "change": 1.32}, "qed": {"source": 0.57, "target": 0.9, "change": 0.33}, "drd2": {"source": 0.01, "target": 0.24, "change": 0.23}, "bbbp": {"source": 0.22, "target": 0.82, "change": 0.6... | bbbp+drd2+plogp | COC(=O)C(C)NC(=O)C1Cc2ccccc2CN1C(=O)C(N)Cc1c(C)cc(O)cc1C | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C | {
"plogp": {
"source": -1,
"target": 0.32,
"change": 1.32
},
"qed": {
"source": 0.57,
"target": 0.9,
"change": 0.33
},
"drd2": {
"source": 0.01,
"target": 0.24,
"change": 0.23
},
"bbbp": {
"source": 0.22,
"target": 0.82,
"change": 0.6
},
"mutagenicity": ... | 5 | train | seen | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C | bbbp+drd2+plogp |
mumoinstruct:train:bc4c987fe994b518 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient... | <SMILES> O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1cc2ccccc2s1 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -18.92, "change": 2.68}, "qed": {"source": 0.34, "target": 0.5, "change": 0.16}, "drd2": {"source": 0.06, "target": 0.65, "change": 0.59}, "bbbp": {"source": 0.52, "target": 0.83, "chan... | bbbp+drd2+plogp | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1cc2ccccc2s1 | {
"plogp": {
"source": -21.6,
"target": -18.92,
"change": 2.68
},
"qed": {
"source": 0.34,
"target": 0.5,
"change": 0.16
},
"drd2": {
"source": 0.06,
"target": 0.65,
"change": 0.59
},
"bbbp": {
"source": 0.52,
"target": 0.83,
"change": 0.31
},
"mutagenic... | 4 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1cc2ccccc2s1 | bbbp+drd2+plogp |
mumoinstruct:train:b00d0b447b219b5c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(C1CC(N2CCN(c3ncc(O)cn3)CC2)CN1)N1CCC(F)(F)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized l... | <SMILES> O=C(C1CC(N2CCN(c3noc4ccccc34)CC2)CN1)N1CCC(F)(F)C1 </SMILES> | {"source_smiles": "O=C(C1CC(N2CCN(c3ncc(O)cn3)CC2)CN1)N1CCC(F)(F)C1", "properties": {"plogp": {"source": -2.44, "target": -1.15, "change": 1.29}, "qed": {"source": 0.76, "target": 0.84, "change": 0.08}, "drd2": {"source": 0.39, "target": 0.92, "change": 0.53}, "bbbp": {"source": 0.74, "target": 0.98, "change": 0.24}, "... | bbbp+drd2+plogp | O=C(C1CC(N2CCN(c3ncc(O)cn3)CC2)CN1)N1CCC(F)(F)C1 | O=C(C1CC(N2CCN(c3noc4ccccc34)CC2)CN1)N1CCC(F)(F)C1 | {
"plogp": {
"source": -2.44,
"target": -1.15,
"change": 1.29
},
"qed": {
"source": 0.76,
"target": 0.84,
"change": 0.08
},
"drd2": {
"source": 0.39,
"target": 0.92,
"change": 0.53
},
"bbbp": {
"source": 0.74,
"target": 0.98,
"change": 0.24
},
"mutagenic... | 4 | train | seen | O=C(C1CC(N2CCN(c3noc4ccccc34)CC2)CN1)N1CCC(F)(F)C1 | bbbp+drd2+plogp |
mumoinstruct:train:aa5e4d8394dc3004 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCNC(C(=O)O)C3)c(F)cc2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized... | <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(N3CCNC(C(=O)O)C3)c(F)cc2c1=O", "properties": {"plogp": {"source": -0.89, "target": 1.01, "change": 1.9}, "qed": {"source": 0.73, "target": 0.5, "change": -0.23}, "drd2": {"source": 0.02, "target": 0.7, "change": 0.68}, "bbbp": {"source": 0.3, "target": 0.51, "change": 0.21}, "mu... | bbbp+drd2+plogp | O=C(O)c1cn(C2CC2)c2cc(N3CCNC(C(=O)O)C3)c(F)cc2c1=O | O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccc(CN5CCNCC5)cc4)CC3)c(F)cc2c1=O | {
"plogp": {
"source": -0.89,
"target": 1.01,
"change": 1.9
},
"qed": {
"source": 0.73,
"target": 0.5,
"change": -0.23
},
"drd2": {
"source": 0.02,
"target": 0.7,
"change": 0.68
},
"bbbp": {
"source": 0.3,
"target": 0.51,
"change": 0.21
},
"mutagenicity"... | 4 | train | seen | O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccc(CN5CCNCC5)cc4)CC3)c(F)cc2c1=O | bbbp+drd2+plogp |
mumoinstruct:train:5a3500e0e066a3e8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)C1OC(Oc2cnc(N3CCN(C4CNC(C(=O)N5CCC(F)(F)C5)C4)CC3)nc2)C(O)C(O)C1O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition c... | <SMILES> O=C(C1CC(N2CCN(c3ncccn3)CC2)CN1)N1CCC(F)(F)C1 </SMILES> | {"source_smiles": "O=C(O)C1OC(Oc2cnc(N3CCN(C4CNC(C(=O)N5CCC(F)(F)C5)C4)CC3)nc2)C(O)C(O)C1O", "properties": {"plogp": {"source": -5.23, "target": -2.02, "change": 3.21}, "qed": {"source": 0.25, "target": 0.82, "change": 0.57}, "drd2": {"source": 0.06, "target": 0.69, "change": 0.63}, "bbbp": {"source": 0.28, "target": 0... | bbbp+drd2+plogp | O=C(O)C1OC(Oc2cnc(N3CCN(C4CNC(C(=O)N5CCC(F)(F)C5)C4)CC3)nc2)C(O)C(O)C1O | O=C(C1CC(N2CCN(c3ncccn3)CC2)CN1)N1CCC(F)(F)C1 | {
"plogp": {
"source": -5.23,
"target": -2.02,
"change": 3.21
},
"qed": {
"source": 0.25,
"target": 0.82,
"change": 0.57
},
"drd2": {
"source": 0.06,
"target": 0.69,
"change": 0.63
},
"bbbp": {
"source": 0.28,
"target": 0.93,
"change": 0.65
},
"mutagenic... | 2 | train | seen | O=C(C1CC(N2CCN(c3ncccn3)CC2)CN1)N1CCC(F)(F)C1 | bbbp+drd2+plogp |
mumoinstruct:train:4c0baf3019b35b71 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=c1c(-c2ccc(O)cc2)coc2cc(OCCO)cc(O)c12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your... | <SMILES> CCCN(CCC)CCCOc1cc(O)c2c(=O)c(-c3ccc(O)cc3)coc2c1 </SMILES> | {"source_smiles": "O=c1c(-c2ccc(O)cc2)coc2cc(OCCO)cc(O)c12", "properties": {"plogp": {"source": 0.86, "target": 2.39, "change": 1.53}, "qed": {"source": 0.68, "target": 0.47, "change": -0.21}, "drd2": {"source": 0.0, "target": 0.58, "change": 0.58}, "bbbp": {"source": 0.09, "target": 0.59, "change": 0.5}, "mutagenicity... | bbbp+drd2+plogp | O=c1c(-c2ccc(O)cc2)coc2cc(OCCO)cc(O)c12 | CCCN(CCC)CCCOc1cc(O)c2c(=O)c(-c3ccc(O)cc3)coc2c1 | {
"plogp": {
"source": 0.86,
"target": 2.39,
"change": 1.53
},
"qed": {
"source": 0.68,
"target": 0.47,
"change": -0.21
},
"drd2": {
"source": 0,
"target": 0.58,
"change": 0.58
},
"bbbp": {
"source": 0.09,
"target": 0.59,
"change": 0.5
},
"mutagenicity":... | 5 | train | seen | CCCN(CCC)CCCOc1cc(O)c2c(=O)c(-c3ccc(O)cc3)coc2c1 | bbbp+drd2+plogp |
mumoinstruct:train:f4cc51b361a2c2c3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OCCNCc1cnc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)s1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Yo... | <SMILES> FC1(F)CCN(Cc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)CC1 </SMILES> | {"source_smiles": "OCCNCc1cnc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)s1", "properties": {"plogp": {"source": 1.36, "target": 2.61, "change": 1.25}, "qed": {"source": 0.6, "target": 0.47, "change": -0.13}, "drd2": {"source": 0.04, "target": 0.75, "change": 0.71}, "bbbp": {"source": 0.68, "target": 0.98, "change": 0.3}, "mutagenici... | bbbp+drd2+plogp | OCCNCc1cnc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)s1 | FC1(F)CCN(Cc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)CC1 | {
"plogp": {
"source": 1.36,
"target": 2.61,
"change": 1.25
},
"qed": {
"source": 0.6,
"target": 0.47,
"change": -0.13
},
"drd2": {
"source": 0.04,
"target": 0.75,
"change": 0.71
},
"bbbp": {
"source": 0.68,
"target": 0.98,
"change": 0.3
},
"mutagenicity... | 0 | train | seen | FC1(F)CCN(Cc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:ed3f1796144c2c68 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4nnc(C)[nH]4)c4ccccc43)CC2)C(C)C)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coe... | <SMILES> COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4cccs4)c4ccccc43)CC2)C(C)C)c1 </SMILES> | {"source_smiles": "COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4nnc(C)[nH]4)c4ccccc43)CC2)C(C)C)c1", "properties": {"plogp": {"source": 1.17, "target": 2.74, "change": 1.57}, "qed": {"source": 0.32, "target": 0.24, "change": -0.08}, "drd2": {"source": 0.16, "target": 0.41, "change": 0.25}, "bbbp": {"source": 0.58, "target": 0.81... | bbbp+drd2+plogp | COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4nnc(C)[nH]4)c4ccccc43)CC2)C(C)C)c1 | COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4cccs4)c4ccccc43)CC2)C(C)C)c1 | {
"plogp": {
"source": 1.17,
"target": 2.74,
"change": 1.57
},
"qed": {
"source": 0.32,
"target": 0.24,
"change": -0.08
},
"drd2": {
"source": 0.16,
"target": 0.41,
"change": 0.25
},
"bbbp": {
"source": 0.58,
"target": 0.81,
"change": 0.23
},
"mutagenici... | 1 | train | seen | COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4cccs4)c4ccccc43)CC2)C(C)C)c1 | bbbp+drd2+plogp |
mumoinstruct:train:a3df8c121d35004d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNCC(=O)N1CCc2cc(OC)c(Nc3nc(Nc4cccc(F)c4C(N)=O)c4cc[nH]c4n3)cc21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffici... | <SMILES> CCCN1CCC(Oc2ccc(OC)c(Nc3nc(Nc4cccc(F)c4C(N)=O)c4cc[nH]c4n3)c2)CC1 </SMILES> | {"source_smiles": "CNCC(=O)N1CCc2cc(OC)c(Nc3nc(Nc4cccc(F)c4C(N)=O)c4cc[nH]c4n3)cc21", "properties": {"plogp": {"source": 0.5, "target": 2.15, "change": 1.65}, "qed": {"source": 0.25, "target": 0.23, "change": -0.02}, "drd2": {"source": 0.05, "target": 0.35, "change": 0.3}, "bbbp": {"source": 0.44, "target": 0.71, "chan... | bbbp+drd2+plogp | CNCC(=O)N1CCc2cc(OC)c(Nc3nc(Nc4cccc(F)c4C(N)=O)c4cc[nH]c4n3)cc21 | CCCN1CCC(Oc2ccc(OC)c(Nc3nc(Nc4cccc(F)c4C(N)=O)c4cc[nH]c4n3)c2)CC1 | {
"plogp": {
"source": 0.5,
"target": 2.15,
"change": 1.65
},
"qed": {
"source": 0.25,
"target": 0.23,
"change": -0.02
},
"drd2": {
"source": 0.05,
"target": 0.35,
"change": 0.3
},
"bbbp": {
"source": 0.44,
"target": 0.71,
"change": 0.27
},
"mutagenicity... | 4 | train | seen | CCCN1CCC(Oc2ccc(OC)c(Nc3nc(Nc4cccc(F)c4C(N)=O)c4cc[nH]c4n3)c2)CC1 | 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> Oc1ccc2c3c1OC1c4[nH]c5cc(F)ccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -27.84, "target": -25.97, "change": 1.87}, "qed": {"source": 0.35, "target": 0.58, "change": 0.23}, "drd2": {"source": 0.04, "target": 0.99, "change": 0.95}, "bbbp": {"source": 0.73... | bbbp+drd2+plogp | CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1c4[nH]c5cc(F)ccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -27.84,
"target": -25.97,
"change": 1.87
},
"qed": {
"source": 0.35,
"target": 0.58,
"change": 0.23
},
"drd2": {
"source": 0.04,
"target": 0.99,
"change": 0.95
},
"bbbp": {
"source": 0.73,
"target": 0.97,
"change": 0.24
},
"mutagen... | 5 | train | seen | Oc1ccc2c3c1OC1c4[nH]c5cc(F)ccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | bbbp+drd2+plogp |
mumoinstruct:train:71b69efabbe47d6c | 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(c4ccccn4)CC3)ccnc2c1 </SMILES> | {"source_smiles": "O=C(O)CNCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1", "properties": {"plogp": {"source": 0.98, "target": 2.24, "change": 1.26}, "qed": {"source": 0.48, "target": 0.66, "change": 0.18}, "drd2": {"source": 0.22, "target": 0.98, "change": 0.76}, "bbbp": {"source": 0.73, "target": 0.97, "change": 0.24}, "mutagen... | bbbp+drd2+plogp | O=C(O)CNCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1 | Clc1ccc2c(NCCCN3CCN(c4ccccn4)CC3)ccnc2c1 | {
"plogp": {
"source": 0.98,
"target": 2.24,
"change": 1.26
},
"qed": {
"source": 0.48,
"target": 0.66,
"change": 0.18
},
"drd2": {
"source": 0.22,
"target": 0.98,
"change": 0.76
},
"bbbp": {
"source": 0.73,
"target": 0.97,
"change": 0.24
},
"mutagenicit... | 0 | train | seen | Clc1ccc2c(NCCCN3CCN(c4ccccn4)CC3)ccnc2c1 | bbbp+drd2+plogp |
mumoinstruct:train:b5e2cdfd85facabf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient... | <SMILES> O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1c[nH]c2ccccc12 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -19.39, "change": 2.21}, "qed": {"source": 0.34, "target": 0.46, "change": 0.12}, "drd2": {"source": 0.06, "target": 0.9, "change": 0.84}, "bbbp": {"source": 0.52, "target": 0.85, "chan... | bbbp+drd2+plogp | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1c[nH]c2ccccc12 | {
"plogp": {
"source": -21.6,
"target": -19.39,
"change": 2.21
},
"qed": {
"source": 0.34,
"target": 0.46,
"change": 0.12
},
"drd2": {
"source": 0.06,
"target": 0.9,
"change": 0.84
},
"bbbp": {
"source": 0.52,
"target": 0.85,
"change": 0.33
},
"mutagenic... | 0 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1c[nH]c2ccccc12 | bbbp+drd2+plogp |
mumoinstruct:train:88133e2cd697a4ee | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc([N+]4([O-])CC[N+](C)([O-])CC4)ccc3OC(F)(F)F)ncc1CC2 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water pa... | <SMILES> CN(C)CCCN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)CC1 </SMILES> | {"source_smiles": "Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc([N+]4([O-])CC[N+](C)([O-])CC4)ccc3OC(F)(F)F)ncc1CC2", "properties": {"plogp": {"source": -0.85, "target": 0.4, "change": 1.25}, "qed": {"source": 0.37, "target": 0.4, "change": 0.03}, "drd2": {"source": 0.02, "target": 0.62, "change": 0.6}, "bbbp": {"source": 0.41, "targe... | bbbp+drd2+plogp | Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc([N+]4([O-])CC[N+](C)([O-])CC4)ccc3OC(F)(F)F)ncc1CC2 | CN(C)CCCN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)CC1 | {
"plogp": {
"source": -0.85,
"target": 0.4,
"change": 1.25
},
"qed": {
"source": 0.37,
"target": 0.4,
"change": 0.03
},
"drd2": {
"source": 0.02,
"target": 0.62,
"change": 0.6
},
"bbbp": {
"source": 0.41,
"target": 0.93,
"change": 0.52
},
"mutagenicity"... | 0 | train | seen | CN(C)CCCN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:3bfdfd37b657b986 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNC1CCN(c2ccc(Nc3c(C(=O)C4CC4)cnc4ccc(-c5cc(Cl)c(O)c(Cl)c5)cc34)cn2)C1 </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": "CNC1CCN(c2ccc(Nc3c(C(=O)C4CC4)cnc4ccc(-c5cc(Cl)c(O)c(Cl)c5)cc34)cn2)C1", "properties": {"plogp": {"source": 2.68, "target": 3.84, "change": 1.16}, "qed": {"source": 0.23, "target": 0.24, "change": 0.01}, "drd2": {"source": 0.04, "target": 0.29, "change": 0.25}, "bbbp": {"source": 0.32, "target": 0.7,... | bbbp+drd2+plogp | CNC1CCN(c2ccc(Nc3c(C(=O)C4CC4)cnc4ccc(-c5cc(Cl)c(O)c(Cl)c5)cc34)cn2)C1 | CN1CCN(Cc2ccc(Nc3c(C(=O)C4CC4)cnc4ccc(-c5cc(Cl)c(O)c(Cl)c5)cc34)cc2)CC1 | {
"plogp": {
"source": 2.68,
"target": 3.84,
"change": 1.16
},
"qed": {
"source": 0.23,
"target": 0.24,
"change": 0.01
},
"drd2": {
"source": 0.04,
"target": 0.29,
"change": 0.25
},
"bbbp": {
"source": 0.32,
"target": 0.7,
"change": 0.38
},
"mutagenicity... | 5 | train | seen | CN1CCN(Cc2ccc(Nc3c(C(=O)C4CC4)cnc4ccc(-c5cc(Cl)c(O)c(Cl)c5)cc34)cc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:609c16e185de23ec | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCc1cccnc1)C(=O)NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penaliz... | <SMILES> O=C(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)c1ccccc1 </SMILES> | {"source_smiles": "O=C(NCc1cccnc1)C(=O)NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1", "properties": {"plogp": {"source": 0.08, "target": 1.6, "change": 1.52}, "qed": {"source": 0.52, "target": 0.68, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.26, "change": 0.26}, "bbbp": {"source": 0.67, "target": 0.93, "change": 0.26}, "... | bbbp+drd2+plogp | O=C(NCc1cccnc1)C(=O)NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1 | O=C(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)c1ccccc1 | {
"plogp": {
"source": 0.08,
"target": 1.6,
"change": 1.52
},
"qed": {
"source": 0.52,
"target": 0.68,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0.26,
"change": 0.26
},
"bbbp": {
"source": 0.67,
"target": 0.93,
"change": 0.26
},
"mutagenicity": ... | 0 | train | seen | O=C(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)c1ccccc1 | bbbp+drd2+plogp |
mumoinstruct:train:667c912631066ec9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(S(=O)(=O)N3CCC3)ccc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water parti... | <SMILES> O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c2ccccc12 </SMILES> | {"source_smiles": "O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(S(=O)(=O)N3CCC3)ccc12", "properties": {"plogp": {"source": 0.28, "target": 1.62, "change": 1.34}, "qed": {"source": 0.34, "target": 0.49, "change": 0.15}, "drd2": {"source": 0.27, "target": 0.92, "change": 0.65}, "bbbp": {"source": 0.23, "target... | bbbp+drd2+plogp | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(S(=O)(=O)N3CCC3)ccc12 | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c2ccccc12 | {
"plogp": {
"source": 0.28,
"target": 1.62,
"change": 1.34
},
"qed": {
"source": 0.34,
"target": 0.49,
"change": 0.15
},
"drd2": {
"source": 0.27,
"target": 0.92,
"change": 0.65
},
"bbbp": {
"source": 0.23,
"target": 0.74,
"change": 0.51
},
"mutagenicit... | 2 | train | seen | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c2ccccc12 | bbbp+drd2+plogp |
mumoinstruct:train:5748c61cc3c00292 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(CN2CCC(C(=O)NC(c3ccccc3)c3ccsc3)CC2)cc(OC)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalize... | <SMILES> O=C(NC(c1ccccc1)c1ccsc1)C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 </SMILES> | {"source_smiles": "COc1cc(CN2CCC(C(=O)NC(c3ccccc3)c3ccsc3)CC2)cc(OC)c1", "properties": {"plogp": {"source": 2.29, "target": 3.29, "change": 1.0}, "qed": {"source": 0.53, "target": 0.48, "change": -0.05}, "drd2": {"source": 0.02, "target": 0.45, "change": 0.43}, "bbbp": {"source": 0.69, "target": 0.89, "change": 0.2}, "... | bbbp+drd2+plogp | COc1cc(CN2CCC(C(=O)NC(c3ccccc3)c3ccsc3)CC2)cc(OC)c1 | O=C(NC(c1ccccc1)c1ccsc1)C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 | {
"plogp": {
"source": 2.29,
"target": 3.29,
"change": 1
},
"qed": {
"source": 0.53,
"target": 0.48,
"change": -0.05
},
"drd2": {
"source": 0.02,
"target": 0.45,
"change": 0.43
},
"bbbp": {
"source": 0.69,
"target": 0.89,
"change": 0.2
},
"mutagenicity":... | 4 | train | seen | O=C(NC(c1ccccc1)c1ccsc1)C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:986cf09ea8c5333a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc([N+](=O)[O-])[nH]4)CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coe... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Cl)o4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc([N+](=O)[O-])[nH]4)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -0.56, "target": 0.47, "change": 1.03}, "qed": {"source": 0.48, "target": 0.73, "change": 0.25}, "drd2": {"source": 0.04, "target": 0.51, "change": 0.47}, "bbbp": {"source": 0.4, "target": 0.66,... | bbbp+drd2+plogp | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc([N+](=O)[O-])[nH]4)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Cl)o4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -0.56,
"target": 0.47,
"change": 1.03
},
"qed": {
"source": 0.48,
"target": 0.73,
"change": 0.25
},
"drd2": {
"source": 0.04,
"target": 0.51,
"change": 0.47
},
"bbbp": {
"source": 0.4,
"target": 0.66,
"change": 0.26
},
"mutagenicit... | 1 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Cl)o4)CC3)c(F)c2)C(=O)O1 | bbbp+drd2+plogp |
mumoinstruct:train:553ea4bdedab3317 | 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(Cc4oc(CO)cc(=O)c4O)CC3)cc21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient... | <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4oc(CO)cc(=O)c4O)CC3)cc21", "properties": {"plogp": {"source": -0.39, "target": 1.67, "change": 2.06}, "qed": {"source": 0.48, "target": 0.7, "change": 0.22}, "drd2": {"source": 0.04, "target": 0.68, "change": 0.64}, "bbbp": {"source": 0.11, "target": 0.56, "change... | bbbp+drd2+plogp | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4oc(CO)cc(=O)c4O)CC3)cc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | {
"plogp": {
"source": -0.39,
"target": 1.67,
"change": 2.06
},
"qed": {
"source": 0.48,
"target": 0.7,
"change": 0.22
},
"drd2": {
"source": 0.04,
"target": 0.68,
"change": 0.64
},
"bbbp": {
"source": 0.11,
"target": 0.56,
"change": 0.45
},
"mutagenicit... | 5 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | bbbp+drd2+plogp |
mumoinstruct:train:1a63faee0c7a236c | 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)C2CCCN2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffi... | <SMILES> CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1NC1CCC(CCN(C)C)CC1 </SMILES> | {"source_smiles": "CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1NC1CCC(NC(=O)C2CCCN2)CC1", "properties": {"plogp": {"source": 2.2, "target": 3.78, "change": 1.58}, "qed": {"source": 0.3, "target": 0.34, "change": 0.04}, "drd2": {"source": 0.08, "target": 0.29, "change": 0.21}, "bbbp": {"source": 0.43, "target": 0.8, "chan... | bbbp+drd2+plogp | CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1NC1CCC(NC(=O)C2CCCN2)CC1 | CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1NC1CCC(CCN(C)C)CC1 | {
"plogp": {
"source": 2.2,
"target": 3.78,
"change": 1.58
},
"qed": {
"source": 0.3,
"target": 0.34,
"change": 0.04
},
"drd2": {
"source": 0.08,
"target": 0.29,
"change": 0.21
},
"bbbp": {
"source": 0.43,
"target": 0.8,
"change": 0.37
},
"mutagenicity":... | 2 | train | seen | CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1NC1CCC(CCN(C)C)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:fd393c8abe5f629b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)CCN3CCOCC3)c2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffic... | <SMILES> COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)CCC3CC3)c2)n1 </SMILES> | {"source_smiles": "COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)CCN3CCOCC3)c2)n1", "properties": {"plogp": {"source": 1.74, "target": 2.87, "change": 1.13}, "qed": {"source": 0.36, "target": 0.35, "change": -0.01}, "drd2": {"source": 0.29, "target": 0.5, "change": 0.21}, "bbbp": {"source": 0.4, "target": 0.64, "cha... | bbbp+drd2+plogp | COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)CCN3CCOCC3)c2)n1 | COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)CCC3CC3)c2)n1 | {
"plogp": {
"source": 1.74,
"target": 2.87,
"change": 1.13
},
"qed": {
"source": 0.36,
"target": 0.35,
"change": -0.01
},
"drd2": {
"source": 0.29,
"target": 0.5,
"change": 0.21
},
"bbbp": {
"source": 0.4,
"target": 0.64,
"change": 0.24
},
"mutagenicity... | 2 | train | seen | COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)CCC3CC3)c2)n1 | bbbp+drd2+plogp |
mumoinstruct:train:54131939085c1126 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccn[nH]5)C4)CC3C(=O)O)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (p... | <SMILES> COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5cc(F)ccc5F)C4)CC3C(=O)O)c2c1 </SMILES> | {"source_smiles": "COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccn[nH]5)C4)CC3C(=O)O)c2c1", "properties": {"plogp": {"source": 0.09, "target": 1.36, "change": 1.27}, "qed": {"source": 0.47, "target": 0.43, "change": -0.04}, "drd2": {"source": 0.29, "target": 0.65, "change": 0.36}, "bbbp": {"source": 0.62, "target": 0.9, "change": ... | bbbp+drd2+plogp | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccn[nH]5)C4)CC3C(=O)O)c2c1 | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5cc(F)ccc5F)C4)CC3C(=O)O)c2c1 | {
"plogp": {
"source": 0.09,
"target": 1.36,
"change": 1.27
},
"qed": {
"source": 0.47,
"target": 0.43,
"change": -0.04
},
"drd2": {
"source": 0.29,
"target": 0.65,
"change": 0.36
},
"bbbp": {
"source": 0.62,
"target": 0.9,
"change": 0.28
},
"mutagenicit... | 2 | train | seen | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5cc(F)ccc5F)C4)CC3C(=O)O)c2c1 | bbbp+drd2+plogp |
mumoinstruct:train:abfede4729924e17 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)NC(=O)Cn1c(-c2cccc(Cl)c2)cn2cc(OC3CCNCC3)cc2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penali... | <SMILES> CC(C)NC(=O)Cn1c(-c2cccc(Cl)c2)cn2cc(OCCCN3CCC(C(F)(F)F)CC3)cc2c1=O </SMILES> | {"source_smiles": "CC(C)NC(=O)Cn1c(-c2cccc(Cl)c2)cn2cc(OC3CCNCC3)cc2c1=O", "properties": {"plogp": {"source": 0.86, "target": 2.07, "change": 1.21}, "qed": {"source": 0.61, "target": 0.38, "change": -0.23}, "drd2": {"source": 0.05, "target": 0.67, "change": 0.62}, "bbbp": {"source": 0.65, "target": 0.91, "change": 0.26... | bbbp+drd2+plogp | CC(C)NC(=O)Cn1c(-c2cccc(Cl)c2)cn2cc(OC3CCNCC3)cc2c1=O | CC(C)NC(=O)Cn1c(-c2cccc(Cl)c2)cn2cc(OCCCN3CCC(C(F)(F)F)CC3)cc2c1=O | {
"plogp": {
"source": 0.86,
"target": 2.07,
"change": 1.21
},
"qed": {
"source": 0.61,
"target": 0.38,
"change": -0.23
},
"drd2": {
"source": 0.05,
"target": 0.67,
"change": 0.62
},
"bbbp": {
"source": 0.65,
"target": 0.91,
"change": 0.26
},
"mutagenici... | 4 | train | seen | CC(C)NC(=O)Cn1c(-c2cccc(Cl)c2)cn2cc(OCCCN3CCC(C(F)(F)F)CC3)cc2c1=O | bbbp+drd2+plogp |
mumoinstruct:train:367a594c794209f6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CC4(CNC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (p... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)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": 0.9, "change": 1.45}, "qed": {"source": 0.6, "target": 0.59, "change": -0.01}, "drd2": {"source": 0.06, "target": 0.46, "change": 0.4}, "bbbp": {"source": 0.43, "target": 0.83, "change": 0... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC4(CNC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.55,
"target": 0.9,
"change": 1.45
},
"qed": {
"source": 0.6,
"target": 0.59,
"change": -0.01
},
"drd2": {
"source": 0.06,
"target": 0.46,
"change": 0.4
},
"bbbp": {
"source": 0.43,
"target": 0.83,
"change": 0.4
},
"mutagenicity"... | 5 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:bf5cec704a2a6f12 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CCC1=c2ccccc2=[NH+]C1)N1CCN(C(=O)CCC2=c3ccccc3=[NH+]C2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficien... | <SMILES> O=C(CCC1=c2ccccc2=[NH+]C1)N1CCN(CCOc2ccccc2)CC1 </SMILES> | {"source_smiles": "O=C(CCC1=c2ccccc2=[NH+]C1)N1CCN(C(=O)CCC2=c3ccccc3=[NH+]C2)CC1", "properties": {"plogp": {"source": -5.16, "target": -1.72, "change": 3.44}, "qed": {"source": 0.5, "target": 0.71, "change": 0.21}, "drd2": {"source": 0.03, "target": 0.31, "change": 0.28}, "bbbp": {"source": 0.58, "target": 0.9, "chang... | bbbp+drd2+plogp | O=C(CCC1=c2ccccc2=[NH+]C1)N1CCN(C(=O)CCC2=c3ccccc3=[NH+]C2)CC1 | O=C(CCC1=c2ccccc2=[NH+]C1)N1CCN(CCOc2ccccc2)CC1 | {
"plogp": {
"source": -5.16,
"target": -1.72,
"change": 3.44
},
"qed": {
"source": 0.5,
"target": 0.71,
"change": 0.21
},
"drd2": {
"source": 0.03,
"target": 0.31,
"change": 0.28
},
"bbbp": {
"source": 0.58,
"target": 0.9,
"change": 0.32
},
"mutagenicit... | 1 | train | seen | O=C(CCC1=c2ccccc2=[NH+]C1)N1CCN(CCOc2ccccc2)CC1 | 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=Cc1ccccc1Cl)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": -19.06, "change": 2.54}, "qed": {"source": 0.34, "target": 0.54, "change": 0.2}, "drd2": {"source": 0.06, "target": 0.58, "change": 0.52}, "bbbp": {"source": 0.52, "target": 0.81, "chan... | bbbp+drd2+plogp | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | O=C(C=Cc1ccccc1Cl)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -21.6,
"target": -19.06,
"change": 2.54
},
"qed": {
"source": 0.34,
"target": 0.54,
"change": 0.2
},
"drd2": {
"source": 0.06,
"target": 0.58,
"change": 0.52
},
"bbbp": {
"source": 0.52,
"target": 0.81,
"change": 0.29
},
"mutagenic... | 5 | train | seen | O=C(C=Cc1ccccc1Cl)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | bbbp+drd2+plogp |
mumoinstruct:train:2e7b9bd6ec57919a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOC(=O)C=CC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffi... | <SMILES> Nc1ccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)cc1 </SMILES> | {"source_smiles": "CCOC(=O)C=CC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -21.4, "target": -19.93, "change": 1.47}, "qed": {"source": 0.29, "target": 0.52, "change": 0.23}, "drd2": {"source": 0.02, "target": 0.77, "change": 0.75}, "bbbp": {"source": 0.62, "target": 0.85,... | bbbp+drd2+plogp | CCOC(=O)C=CC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | Nc1ccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)cc1 | {
"plogp": {
"source": -21.4,
"target": -19.93,
"change": 1.47
},
"qed": {
"source": 0.29,
"target": 0.52,
"change": 0.23
},
"drd2": {
"source": 0.02,
"target": 0.77,
"change": 0.75
},
"bbbp": {
"source": 0.62,
"target": 0.85,
"change": 0.23
},
"mutageni... | 4 | train | seen | Nc1ccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:3d7bde85f04459f0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CC4(CNC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (p... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCC(C)CC4)C3)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": 0.95, "change": 1.5}, "qed": {"source": 0.6, "target": 0.53, "change": -0.07}, "drd2": {"source": 0.06, "target": 0.31, "change": 0.25}, "bbbp": {"source": 0.43, "target": 0.82, "change": ... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC4(CNC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCC(C)CC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.55,
"target": 0.95,
"change": 1.5
},
"qed": {
"source": 0.6,
"target": 0.53,
"change": -0.07
},
"drd2": {
"source": 0.06,
"target": 0.31,
"change": 0.25
},
"bbbp": {
"source": 0.43,
"target": 0.82,
"change": 0.39
},
"mutagenicit... | 0 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCC(C)CC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:3efc5bbb90a13da9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](Cc1ccc(CO)o1)CC1CCN(Cc2ccccc2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your... | <SMILES> C[NH+](Cc1ccc(-c2ccccc2Cl)o1)CC1CCN(Cc2ccccc2)C1 </SMILES> | {"source_smiles": "C[NH+](Cc1ccc(CO)o1)CC1CCN(Cc2ccccc2)C1", "properties": {"plogp": {"source": -1.49, "target": 0.73, "change": 2.22}, "qed": {"source": 0.81, "target": 0.65, "change": -0.16}, "drd2": {"source": 0.07, "target": 0.34, "change": 0.27}, "bbbp": {"source": 0.43, "target": 0.73, "change": 0.3}, "mutagenici... | bbbp+drd2+plogp | C[NH+](Cc1ccc(CO)o1)CC1CCN(Cc2ccccc2)C1 | C[NH+](Cc1ccc(-c2ccccc2Cl)o1)CC1CCN(Cc2ccccc2)C1 | {
"plogp": {
"source": -1.49,
"target": 0.73,
"change": 2.22
},
"qed": {
"source": 0.81,
"target": 0.65,
"change": -0.16
},
"drd2": {
"source": 0.07,
"target": 0.34,
"change": 0.27
},
"bbbp": {
"source": 0.43,
"target": 0.73,
"change": 0.3
},
"mutagenici... | 5 | train | seen | C[NH+](Cc1ccc(-c2ccccc2Cl)o1)CC1CCN(Cc2ccccc2)C1 | bbbp+drd2+plogp |
mumoinstruct:train:b4e15b5b9d846b61 | 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)cc2c1Nc1ccc(N2CCC(O)C2)nc1)C1CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeff... | <SMILES> O=C(c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1Nc1ccc(CN2CCC(F)(F)C2)cc1)C1CC1 </SMILES> | {"source_smiles": "O=C(c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1Nc1ccc(N2CCC(O)C2)nc1)C1CC1", "properties": {"plogp": {"source": 2.58, "target": 4.34, "change": 1.76}, "qed": {"source": 0.25, "target": 0.22, "change": -0.03}, "drd2": {"source": 0.02, "target": 0.28, "change": 0.26}, "bbbp": {"source": 0.16, "target": 0.72, ... | bbbp+drd2+plogp | O=C(c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1Nc1ccc(N2CCC(O)C2)nc1)C1CC1 | O=C(c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1Nc1ccc(CN2CCC(F)(F)C2)cc1)C1CC1 | {
"plogp": {
"source": 2.58,
"target": 4.34,
"change": 1.76
},
"qed": {
"source": 0.25,
"target": 0.22,
"change": -0.03
},
"drd2": {
"source": 0.02,
"target": 0.28,
"change": 0.26
},
"bbbp": {
"source": 0.16,
"target": 0.72,
"change": 0.56
},
"mutagenici... | 4 | train | seen | O=C(c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1Nc1ccc(CN2CCC(F)(F)C2)cc1)C1CC1 | bbbp+drd2+plogp |
mumoinstruct:train:df4a70d91561b36a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(O)c4OC2C(OC2OC(CO)C(O)C(O)C2O)CCC3C1C5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penal... | <SMILES> CN1CCC23c4c5ccc(O)c4OC2C(O)CCC3C1C5 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(O)c4OC2C(OC2OC(CO)C(O)C(O)C2O)CCC3C1C5", "properties": {"plogp": {"source": -29.83, "target": -27.51, "change": 2.32}, "qed": {"source": 0.4, "target": 0.76, "change": 0.36}, "drd2": {"source": 0.04, "target": 0.84, "change": 0.8}, "bbbp": {"source": 0.57, "target": 0.97, "change": 0.... | bbbp+drd2+plogp | CN1CCC23c4c5ccc(O)c4OC2C(OC2OC(CO)C(O)C(O)C2O)CCC3C1C5 | CN1CCC23c4c5ccc(O)c4OC2C(O)CCC3C1C5 | {
"plogp": {
"source": -29.83,
"target": -27.51,
"change": 2.32
},
"qed": {
"source": 0.4,
"target": 0.76,
"change": 0.36
},
"drd2": {
"source": 0.04,
"target": 0.84,
"change": 0.8
},
"bbbp": {
"source": 0.57,
"target": 0.97,
"change": 0.4
},
"mutagenici... | 2 | train | seen | CN1CCC23c4c5ccc(O)c4OC2C(O)CCC3C1C5 | bbbp+drd2+plogp |
mumoinstruct:train:69d5122f908f5970 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCN(Cc5ncccn5)C4)cc23)ccn1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pena... | <SMILES> Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCN(C(C)c5ccccc5)C4)cc23)ccn1 </SMILES> | {"source_smiles": "Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCN(Cc5ncccn5)C4)cc23)ccn1", "properties": {"plogp": {"source": 0.63, "target": 1.73, "change": 1.1}, "qed": {"source": 0.51, "target": 0.46, "change": -0.05}, "drd2": {"source": 0.1, "target": 0.42, "change": 0.32}, "bbbp": {"source": 0.58, "target": 0.8, "change": 0.22}... | bbbp+drd2+plogp | Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCN(Cc5ncccn5)C4)cc23)ccn1 | Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCN(C(C)c5ccccc5)C4)cc23)ccn1 | {
"plogp": {
"source": 0.63,
"target": 1.73,
"change": 1.1
},
"qed": {
"source": 0.51,
"target": 0.46,
"change": -0.05
},
"drd2": {
"source": 0.1,
"target": 0.42,
"change": 0.32
},
"bbbp": {
"source": 0.58,
"target": 0.8,
"change": 0.22
},
"mutagenicity"... | 0 | train | seen | Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCN(C(C)c5ccccc5)C4)cc23)ccn1 | bbbp+drd2+plogp |
mumoinstruct:train:e9f63796cb5c5a88 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2nc3cc(Cl)ccc3c(NC3CC(C)(C)N([O])C(C)(C)C3)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penal... | <SMILES> COc1ccc2nc3cc(Cl)ccc3c(NC3CCN(CCc4ccc(Cl)cc4)CC3)c2c1 </SMILES> | {"source_smiles": "COc1ccc2nc3cc(Cl)ccc3c(NC3CC(C)(C)N([O])C(C)(C)C3)c2c1", "properties": {"plogp": {"source": 2.92, "target": 4.13, "change": 1.21}, "qed": {"source": 0.55, "target": 0.31, "change": -0.24}, "drd2": {"source": 0.02, "target": 0.87, "change": 0.85}, "bbbp": {"source": 0.7, "target": 0.93, "change": 0.23... | bbbp+drd2+plogp | COc1ccc2nc3cc(Cl)ccc3c(NC3CC(C)(C)N([O])C(C)(C)C3)c2c1 | COc1ccc2nc3cc(Cl)ccc3c(NC3CCN(CCc4ccc(Cl)cc4)CC3)c2c1 | {
"plogp": {
"source": 2.92,
"target": 4.13,
"change": 1.21
},
"qed": {
"source": 0.55,
"target": 0.31,
"change": -0.24
},
"drd2": {
"source": 0.02,
"target": 0.87,
"change": 0.85
},
"bbbp": {
"source": 0.7,
"target": 0.93,
"change": 0.23
},
"mutagenicit... | 4 | train | seen | COc1ccc2nc3cc(Cl)ccc3c(NC3CCN(CCc4ccc(Cl)cc4)CC3)c2c1 | bbbp+drd2+plogp |
mumoinstruct:train:70209a70893b5aed | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)CCCN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Yo... | <SMILES> c1ccc(CCCN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1 </SMILES> | {"source_smiles": "O=C(O)CCCN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1", "properties": {"plogp": {"source": 1.93, "target": 3.21, "change": 1.28}, "qed": {"source": 0.68, "target": 0.46, "change": -0.22}, "drd2": {"source": 0.02, "target": 0.53, "change": 0.51}, "bbbp": {"source": 0.73, "target": 0.93, "change": 0.2}, "mutagenic... | bbbp+drd2+plogp | O=C(O)CCCN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1 | c1ccc(CCCN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1 | {
"plogp": {
"source": 1.93,
"target": 3.21,
"change": 1.28
},
"qed": {
"source": 0.68,
"target": 0.46,
"change": -0.22
},
"drd2": {
"source": 0.02,
"target": 0.53,
"change": 0.51
},
"bbbp": {
"source": 0.73,
"target": 0.93,
"change": 0.2
},
"mutagenicit... | 0 | train | seen | c1ccc(CCCN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:8f69a247154e6fa3 | 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> Cc1cc(-c2cc3ncn(C)c(=O)c3c(N3CCC(CO)C3)n2)ccc1C1CCN(C)CC1 </SMILES> | {"source_smiles": "CNc1ccc(-c2cc3ncn(C)c(=O)c3c(N3CCC(CO)C3)n2)cc1S(C)(=O)=O", "properties": {"plogp": {"source": -0.91, "target": 0.28, "change": 1.19}, "qed": {"source": 0.61, "target": 0.66, "change": 0.05}, "drd2": {"source": 0.0, "target": 0.28, "change": 0.28}, "bbbp": {"source": 0.51, "target": 0.85, "change": 0... | bbbp+drd2+plogp | CNc1ccc(-c2cc3ncn(C)c(=O)c3c(N3CCC(CO)C3)n2)cc1S(C)(=O)=O | Cc1cc(-c2cc3ncn(C)c(=O)c3c(N3CCC(CO)C3)n2)ccc1C1CCN(C)CC1 | {
"plogp": {
"source": -0.91,
"target": 0.28,
"change": 1.19
},
"qed": {
"source": 0.61,
"target": 0.66,
"change": 0.05
},
"drd2": {
"source": 0,
"target": 0.28,
"change": 0.28
},
"bbbp": {
"source": 0.51,
"target": 0.85,
"change": 0.34
},
"mutagenicity"... | 4 | train | seen | Cc1cc(-c2cc3ncn(C)c(=O)c3c(N3CCC(CO)C3)n2)ccc1C1CCN(C)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:0c44ea9509d706a0 | 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> CSC1CCN(CC=CC(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3s2)CC1 </SMILES> | {"source_smiles": "O=C(C=CCN1CC(O)C1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1", "properties": {"plogp": {"source": 0.98, "target": 2.29, "change": 1.31}, "qed": {"source": 0.52, "target": 0.42, "change": -0.1}, "drd2": {"source": 0.02, "target": 0.23, "change": 0.21}, "bbbp": {"source": 0.69, "target": 0.94, "change": 0.25}, "... | bbbp+drd2+plogp | O=C(C=CCN1CC(O)C1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1 | CSC1CCN(CC=CC(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3s2)CC1 | {
"plogp": {
"source": 0.98,
"target": 2.29,
"change": 1.31
},
"qed": {
"source": 0.52,
"target": 0.42,
"change": -0.1
},
"drd2": {
"source": 0.02,
"target": 0.23,
"change": 0.21
},
"bbbp": {
"source": 0.69,
"target": 0.94,
"change": 0.25
},
"mutagenicit... | 5 | train | seen | CSC1CCN(CC=CC(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3s2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:fc5db12d23185951 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1C2CCN(CC2)C1Cc1cccnc1)c1ccc(CO)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Yo... | <SMILES> O=C(NC1C2CCN(CC2)C1Cc1cccnc1)c1ccc(Cl)cc1Cl </SMILES> | {"source_smiles": "O=C(NC1C2CCN(CC2)C1Cc1cccnc1)c1ccc(CO)cc1", "properties": {"plogp": {"source": -0.99, "target": 0.22, "change": 1.21}, "qed": {"source": 0.86, "target": 0.86, "change": 0.0}, "drd2": {"source": 0.38, "target": 0.61, "change": 0.23}, "bbbp": {"source": 0.76, "target": 0.97, "change": 0.21}, "mutagenic... | bbbp+drd2+plogp | O=C(NC1C2CCN(CC2)C1Cc1cccnc1)c1ccc(CO)cc1 | O=C(NC1C2CCN(CC2)C1Cc1cccnc1)c1ccc(Cl)cc1Cl | {
"plogp": {
"source": -0.99,
"target": 0.22,
"change": 1.21
},
"qed": {
"source": 0.86,
"target": 0.86,
"change": 0
},
"drd2": {
"source": 0.38,
"target": 0.61,
"change": 0.23
},
"bbbp": {
"source": 0.76,
"target": 0.97,
"change": 0.21
},
"mutagenicity"... | 4 | train | seen | O=C(NC1C2CCN(CC2)C1Cc1cccnc1)c1ccc(Cl)cc1Cl | bbbp+drd2+plogp |
mumoinstruct:train:b9b2e678a5501daf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-wate... | <SMILES> N=C(N)Cc1ccc2[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": -19.66, "change": 9.15}, "qed": {"source": 0.26, "target": 0.3, "change": 0.04}, "drd2": {"source": 0.04, "target": 0.8, "change": 0.76}, "bbbp": {"source": 0.57... | bbbp+drd2+plogp | Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 | N=C(N)Cc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -28.81,
"target": -19.66,
"change": 9.15
},
"qed": {
"source": 0.26,
"target": 0.3,
"change": 0.04
},
"drd2": {
"source": 0.04,
"target": 0.8,
"change": 0.76
},
"bbbp": {
"source": 0.57,
"target": 0.84,
"change": 0.27
},
"mutagenic... | 2 | train | seen | N=C(N)Cc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | bbbp+drd2+plogp |
mumoinstruct:train:82367668248c719d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccn(C)n5)C4)CC3C(=O)O)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (p... | <SMILES> COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccc(C(F)(F)F)cc5F)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": 1.84, "change": 1.74}, "qed": {"source": 0.51, "target": 0.32, "change": -0.19}, "drd2": {"source": 0.16, "target": 0.55, "change": 0.39}, "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(c5ccc(C(F)(F)F)cc5F)C4)CC3C(=O)O)c2c1 | {
"plogp": {
"source": 0.1,
"target": 1.84,
"change": 1.74
},
"qed": {
"source": 0.51,
"target": 0.32,
"change": -0.19
},
"drd2": {
"source": 0.16,
"target": 0.55,
"change": 0.39
},
"bbbp": {
"source": 0.71,
"target": 0.91,
"change": 0.2
},
"mutagenicity... | 2 | train | seen | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccc(C(F)(F)F)cc5F)C4)CC3C(=O)O)c2c1 | bbbp+drd2+plogp |
mumoinstruct:train:9a3ec5fc741bcbf7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(CNC(=O)c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(=S)[nH]c2c1)OC </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penal... | <SMILES> CC1CCN(CCCNC(=O)c2ccc3c(=O)n(Cc4ccc(Cl)cc4)c(=S)[nH]c3c2)CC1 </SMILES> | {"source_smiles": "COC(CNC(=O)c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(=S)[nH]c2c1)OC", "properties": {"plogp": {"source": 1.42, "target": 2.54, "change": 1.12}, "qed": {"source": 0.44, "target": 0.38, "change": -0.06}, "drd2": {"source": 0.0, "target": 0.37, "change": 0.37}, "bbbp": {"source": 0.66, "target": 0.87, "change": 0.21... | bbbp+drd2+plogp | COC(CNC(=O)c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(=S)[nH]c2c1)OC | CC1CCN(CCCNC(=O)c2ccc3c(=O)n(Cc4ccc(Cl)cc4)c(=S)[nH]c3c2)CC1 | {
"plogp": {
"source": 1.42,
"target": 2.54,
"change": 1.12
},
"qed": {
"source": 0.44,
"target": 0.38,
"change": -0.06
},
"drd2": {
"source": 0,
"target": 0.37,
"change": 0.37
},
"bbbp": {
"source": 0.66,
"target": 0.87,
"change": 0.21
},
"mutagenicity"... | 2 | train | seen | CC1CCN(CCCNC(=O)c2ccc3c(=O)n(Cc4ccc(Cl)cc4)c(=S)[nH]c3c2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:26c4dd391c59c90f | 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(C(F)(F)F)cc1 </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(N2CCOCC2)nc1", "properties": {"plogp": {"source": 0.71, "target": 2.13, "change": 1.42}, "qed": {"source": 0.6, "target": 0.63, "change": 0.03}, "drd2": {"source": 0.46, "target": 0.98, "change": 0.52}, "bbbp": {"source": 0.67, "target": 0.95, "change": ... | bbbp+drd2+plogp | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(N2CCOCC2)nc1 | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(C(F)(F)F)cc1 | {
"plogp": {
"source": 0.71,
"target": 2.13,
"change": 1.42
},
"qed": {
"source": 0.6,
"target": 0.63,
"change": 0.03
},
"drd2": {
"source": 0.46,
"target": 0.98,
"change": 0.52
},
"bbbp": {
"source": 0.67,
"target": 0.95,
"change": 0.28
},
"mutagenicity... | 5 | train | seen | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(C(F)(F)F)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:2c42c60e9a3aaaec | 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(c4nc(N5CCN(C)CC5)nc(N5CCN(C)CC5)n4)CC3)cc21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water parti... | <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4nc(N5CCN(C)CC5)nc(N5CCN(C)CC5)n4)CC3)cc21", "properties": {"plogp": {"source": -0.78, "target": 1.67, "change": 2.45}, "qed": {"source": 0.44, "target": 0.7, "change": 0.26}, "drd2": {"source": 0.05, "target": 0.68, "change": 0.63}, "bbbp": {"source": 0.15, "target... | bbbp+drd2+plogp | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4nc(N5CCN(C)CC5)nc(N5CCN(C)CC5)n4)CC3)cc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | {
"plogp": {
"source": -0.78,
"target": 1.67,
"change": 2.45
},
"qed": {
"source": 0.44,
"target": 0.7,
"change": 0.26
},
"drd2": {
"source": 0.05,
"target": 0.68,
"change": 0.63
},
"bbbp": {
"source": 0.15,
"target": 0.56,
"change": 0.41
},
"mutagenicit... | 5 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | 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> CC(C)CCCN1CCC(C)(c2cccc(O)c2)C(C)C1 </SMILES> | {"source_smiles": "CC1CN(CCC(=O)NCC(=O)O)CCC1(C)c1cccc(O)c1", "properties": {"plogp": {"source": -0.51, "target": 1.52, "change": 2.03}, "qed": {"source": 0.73, "target": 0.87, "change": 0.14}, "drd2": {"source": 0.07, "target": 0.46, "change": 0.39}, "bbbp": {"source": 0.71, "target": 0.99, "change": 0.28}, "mutagenic... | bbbp+drd2+plogp | CC1CN(CCC(=O)NCC(=O)O)CCC1(C)c1cccc(O)c1 | CC(C)CCCN1CCC(C)(c2cccc(O)c2)C(C)C1 | {
"plogp": {
"source": -0.51,
"target": 1.52,
"change": 2.03
},
"qed": {
"source": 0.73,
"target": 0.87,
"change": 0.14
},
"drd2": {
"source": 0.07,
"target": 0.46,
"change": 0.39
},
"bbbp": {
"source": 0.71,
"target": 0.99,
"change": 0.28
},
"mutagenici... | 0 | train | seen | CC(C)CCCN1CCC(C)(c2cccc(O)c2)C(C)C1 | bbbp+drd2+plogp |
mumoinstruct:train:26c4dd391c59c90f | 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> CC(C)(C)c1ccc(C(=O)NC2CCC(CCN3CCN(c4nccc5c4CCO5)CC3)CC2)cc1 </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(N2CCOCC2)nc1", "properties": {"plogp": {"source": 0.71, "target": 2.35, "change": 1.64}, "qed": {"source": 0.6, "target": 0.63, "change": 0.03}, "drd2": {"source": 0.46, "target": 0.86, "change": 0.4}, "bbbp": {"source": 0.67, "target": 0.91, "change": 0... | bbbp+drd2+plogp | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(N2CCOCC2)nc1 | CC(C)(C)c1ccc(C(=O)NC2CCC(CCN3CCN(c4nccc5c4CCO5)CC3)CC2)cc1 | {
"plogp": {
"source": 0.71,
"target": 2.35,
"change": 1.64
},
"qed": {
"source": 0.6,
"target": 0.63,
"change": 0.03
},
"drd2": {
"source": 0.46,
"target": 0.86,
"change": 0.4
},
"bbbp": {
"source": 0.67,
"target": 0.91,
"change": 0.24
},
"mutagenicity"... | 5 | train | seen | CC(C)(C)c1ccc(C(=O)NC2CCC(CCN3CCN(c4nccc5c4CCO5)CC3)CC2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:0369892361b3231b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[N+](C)([O-])CCOCCn1nc(OCc2ccccc2)c2cc([N+](=O)[O-])ccc21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (p... | <SMILES> O=[N+]([O-])c1ccc2c(c1)c(OCc1ccccc1)nn2CCOCCN1CCN(CC=Cc2ccccc2)CC1 </SMILES> | {"source_smiles": "C[N+](C)([O-])CCOCCn1nc(OCc2ccccc2)c2cc([N+](=O)[O-])ccc21", "properties": {"plogp": {"source": 0.96, "target": 2.29, "change": 1.33}, "qed": {"source": 0.22, "target": 0.14, "change": -0.08}, "drd2": {"source": 0.0, "target": 0.2, "change": 0.2}, "bbbp": {"source": 0.64, "target": 0.89, "change": 0.... | bbbp+drd2+plogp | C[N+](C)([O-])CCOCCn1nc(OCc2ccccc2)c2cc([N+](=O)[O-])ccc21 | O=[N+]([O-])c1ccc2c(c1)c(OCc1ccccc1)nn2CCOCCN1CCN(CC=Cc2ccccc2)CC1 | {
"plogp": {
"source": 0.96,
"target": 2.29,
"change": 1.33
},
"qed": {
"source": 0.22,
"target": 0.14,
"change": -0.08
},
"drd2": {
"source": 0,
"target": 0.2,
"change": 0.2
},
"bbbp": {
"source": 0.64,
"target": 0.89,
"change": 0.25
},
"mutagenicity": ... | 2 | train | seen | O=[N+]([O-])c1ccc2c(c1)c(OCc1ccccc1)nn2CCOCCN1CCN(CC=Cc2ccccc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:2e0a48b75178fd09 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CC[S+]([O-])CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficie... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCOCC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CC[S+]([O-])CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": 0.05, "target": 1.14, "change": 1.09}, "qed": {"source": 0.46, "target": 0.51, "change": 0.05}, "drd2": {"source": 0.02, "target": 0.35, "change": 0.33}, "bbbp": {"source": 0.44, "target": 0.69, "chan... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC[S+]([O-])CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCOCC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": 0.05,
"target": 1.14,
"change": 1.09
},
"qed": {
"source": 0.46,
"target": 0.51,
"change": 0.05
},
"drd2": {
"source": 0.02,
"target": 0.35,
"change": 0.33
},
"bbbp": {
"source": 0.44,
"target": 0.69,
"change": 0.25
},
"mutagenicit... | 1 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCOCC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:a2291282a22208d2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NCCN1CC(Cc2cccc(N)n2)C(NCCCO)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your respons... | <SMILES> NCCN1CC(Cc2cccc(N)n2)C(NCCCc2ccccc2)C1 </SMILES> | {"source_smiles": "NCCN1CC(Cc2cccc(N)n2)C(NCCCO)C1", "properties": {"plogp": {"source": -2.53, "target": -0.62, "change": 1.91}, "qed": {"source": 0.48, "target": 0.6, "change": 0.12}, "drd2": {"source": 0.1, "target": 0.53, "change": 0.43}, "bbbp": {"source": 0.64, "target": 0.91, "change": 0.27}, "mutagenicity": {"so... | bbbp+drd2+plogp | NCCN1CC(Cc2cccc(N)n2)C(NCCCO)C1 | NCCN1CC(Cc2cccc(N)n2)C(NCCCc2ccccc2)C1 | {
"plogp": {
"source": -2.53,
"target": -0.62,
"change": 1.91
},
"qed": {
"source": 0.48,
"target": 0.6,
"change": 0.12
},
"drd2": {
"source": 0.1,
"target": 0.53,
"change": 0.43
},
"bbbp": {
"source": 0.64,
"target": 0.91,
"change": 0.27
},
"mutagenicit... | 4 | train | seen | NCCN1CC(Cc2cccc(N)n2)C(NCCCc2ccccc2)C1 | bbbp+drd2+plogp |
mumoinstruct:train:b202421c804807e0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCC(O)C3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pena... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)(F)F)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCC(O)C3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.11, "target": 1.06, "change": 1.17}, "qed": {"source": 0.62, "target": 0.43, "change": -0.19}, "drd2": {"source": 0.01, "target": 0.43, "change": 0.42}, "bbbp": {"source": 0.43, "target": 0.7, "change": 0.... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CCC(O)C3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)(F)F)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.11,
"target": 1.06,
"change": 1.17
},
"qed": {
"source": 0.62,
"target": 0.43,
"change": -0.19
},
"drd2": {
"source": 0.01,
"target": 0.43,
"change": 0.42
},
"bbbp": {
"source": 0.43,
"target": 0.7,
"change": 0.27
},
"mutagenici... | 1 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)(F)F)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:10ca72c1b1030f28 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(c3ccc(C(N)=O)cc3)CC2)ncc1Br </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pe... | <SMILES> Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(Cl)cc3)CC2)ncc1Br </SMILES> | {"source_smiles": "Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(c3ccc(C(N)=O)cc3)CC2)ncc1Br", "properties": {"plogp": {"source": 2.14, "target": 3.32, "change": 1.18}, "qed": {"source": 0.48, "target": 0.41, "change": -0.07}, "drd2": {"source": 0.01, "target": 0.41, "change": 0.4}, "bbbp": {"source": 0.63, "target": 0.86, "change": 0... | bbbp+drd2+plogp | Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(c3ccc(C(N)=O)cc3)CC2)ncc1Br | Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(Cl)cc3)CC2)ncc1Br | {
"plogp": {
"source": 2.14,
"target": 3.32,
"change": 1.18
},
"qed": {
"source": 0.48,
"target": 0.41,
"change": -0.07
},
"drd2": {
"source": 0.01,
"target": 0.41,
"change": 0.4
},
"bbbp": {
"source": 0.63,
"target": 0.86,
"change": 0.23
},
"mutagenicit... | 5 | train | seen | Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(Cl)cc3)CC2)ncc1Br | bbbp+drd2+plogp |
mumoinstruct:train:56c66f61d1a1362f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCS(=O)(=O)c2cc(-c3cc4ncn(C)c(=O)c4c(NCCCO)n3)ccc21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penal... | <SMILES> CN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(NCCCO)n3)cc2F)CC1 </SMILES> | {"source_smiles": "CN1CCS(=O)(=O)c2cc(-c3cc4ncn(C)c(=O)c4c(NCCCO)n3)ccc21", "properties": {"plogp": {"source": -0.81, "target": 0.76, "change": 1.57}, "qed": {"source": 0.58, "target": 0.59, "change": 0.01}, "drd2": {"source": 0.0, "target": 0.37, "change": 0.37}, "bbbp": {"source": 0.5, "target": 0.82, "change": 0.32}... | bbbp+drd2+plogp | CN1CCS(=O)(=O)c2cc(-c3cc4ncn(C)c(=O)c4c(NCCCO)n3)ccc21 | CN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(NCCCO)n3)cc2F)CC1 | {
"plogp": {
"source": -0.81,
"target": 0.76,
"change": 1.57
},
"qed": {
"source": 0.58,
"target": 0.59,
"change": 0.01
},
"drd2": {
"source": 0,
"target": 0.37,
"change": 0.37
},
"bbbp": {
"source": 0.5,
"target": 0.82,
"change": 0.32
},
"mutagenicity":... | 4 | train | seen | CN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(NCCCO)n3)cc2F)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:e6cc79a9e2e17cb1 | 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> Oc1ccc2c3c1OC1c4[nH]c5ccc(F)cc5c4CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -27.84, "target": -25.95, "change": 1.89}, "qed": {"source": 0.35, "target": 0.58, "change": 0.23}, "drd2": {"source": 0.04, "target": 1.0, "change": 0.96}, "bbbp": {"source": 0.73,... | bbbp+drd2+plogp | CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1c4[nH]c5ccc(F)cc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -27.84,
"target": -25.95,
"change": 1.89
},
"qed": {
"source": 0.35,
"target": 0.58,
"change": 0.23
},
"drd2": {
"source": 0.04,
"target": 1,
"change": 0.96
},
"bbbp": {
"source": 0.73,
"target": 0.97,
"change": 0.24
},
"mutagenici... | 2 | train | seen | Oc1ccc2c3c1OC1c4[nH]c5ccc(F)cc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | bbbp+drd2+plogp |
mumoinstruct:train:c0302b51fc7f4811 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NCC1CN(c2ccc(-c3ccc4c(c3)OCC3C(CO)OC(=O)N43)cn2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pena... | <SMILES> CCN1CCN(c2ccc(-c3ccc4c(c3)OCC3C(CO)OC(=O)N43)cn2)CC1 </SMILES> | {"source_smiles": "NCC1CN(c2ccc(-c3ccc4c(c3)OCC3C(CO)OC(=O)N43)cn2)C(=O)O1", "properties": {"plogp": {"source": -1.75, "target": -0.57, "change": 1.18}, "qed": {"source": 0.76, "target": 0.83, "change": 0.07}, "drd2": {"source": 0.01, "target": 0.42, "change": 0.41}, "bbbp": {"source": 0.38, "target": 0.61, "change": 0... | bbbp+drd2+plogp | NCC1CN(c2ccc(-c3ccc4c(c3)OCC3C(CO)OC(=O)N43)cn2)C(=O)O1 | CCN1CCN(c2ccc(-c3ccc4c(c3)OCC3C(CO)OC(=O)N43)cn2)CC1 | {
"plogp": {
"source": -1.75,
"target": -0.57,
"change": 1.18
},
"qed": {
"source": 0.76,
"target": 0.83,
"change": 0.07
},
"drd2": {
"source": 0.01,
"target": 0.42,
"change": 0.41
},
"bbbp": {
"source": 0.38,
"target": 0.61,
"change": 0.23
},
"mutagenic... | 2 | train | seen | CCN1CCN(c2ccc(-c3ccc4c(c3)OCC3C(CO)OC(=O)N43)cn2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:e76faad03eb80d33 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Clc1ccc(NCC2CCOCC2)nc1-c1ccnc2[nH]c(C3CCNC3)cc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized l... | <SMILES> CN1CCC(c2cc3c(-c4nc(NCC5CCOCC5)ccc4Cl)ccnc3[nH]2)CC1 </SMILES> | {"source_smiles": "Clc1ccc(NCC2CCOCC2)nc1-c1ccnc2[nH]c(C3CCNC3)cc12", "properties": {"plogp": {"source": 0.93, "target": 2.05, "change": 1.12}, "qed": {"source": 0.59, "target": 0.59, "change": 0.0}, "drd2": {"source": 0.31, "target": 0.79, "change": 0.48}, "bbbp": {"source": 0.67, "target": 0.89, "change": 0.22}, "mut... | bbbp+drd2+plogp | Clc1ccc(NCC2CCOCC2)nc1-c1ccnc2[nH]c(C3CCNC3)cc12 | CN1CCC(c2cc3c(-c4nc(NCC5CCOCC5)ccc4Cl)ccnc3[nH]2)CC1 | {
"plogp": {
"source": 0.93,
"target": 2.05,
"change": 1.12
},
"qed": {
"source": 0.59,
"target": 0.59,
"change": 0
},
"drd2": {
"source": 0.31,
"target": 0.79,
"change": 0.48
},
"bbbp": {
"source": 0.67,
"target": 0.89,
"change": 0.22
},
"mutagenicity":... | 4 | train | seen | CN1CCC(c2cc3c(-c4nc(NCC5CCOCC5)ccc4Cl)ccnc3[nH]2)CC1 | 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(CCc1ccncc1)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": -19.93, "change": 1.67}, "qed": {"source": 0.34, "target": 0.59, "change": 0.25}, "drd2": {"source": 0.06, "target": 0.49, "change": 0.43}, "bbbp": {"source": 0.52, "target": 0.78, "cha... | bbbp+drd2+plogp | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | O=C(CCc1ccncc1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -21.6,
"target": -19.93,
"change": 1.67
},
"qed": {
"source": 0.34,
"target": 0.59,
"change": 0.25
},
"drd2": {
"source": 0.06,
"target": 0.49,
"change": 0.43
},
"bbbp": {
"source": 0.52,
"target": 0.78,
"change": 0.26
},
"mutageni... | 5 | train | seen | O=C(CCc1ccncc1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | bbbp+drd2+plogp |
mumoinstruct:train:07c42e1b6d13f0ea | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCC(O)CN </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Y... | <SMILES> COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN1CC(OC)C1 </SMILES> | {"source_smiles": "COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCC(O)CN", "properties": {"plogp": {"source": 0.77, "target": 1.9, "change": 1.13}, "qed": {"source": 0.57, "target": 0.58, "change": 0.01}, "drd2": {"source": 0.01, "target": 0.23, "change": 0.22}, "bbbp": {"source": 0.64, "target": 0.93, "change": 0.29}, "mutagenic... | bbbp+drd2+plogp | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCC(O)CN | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN1CC(OC)C1 | {
"plogp": {
"source": 0.77,
"target": 1.9,
"change": 1.13
},
"qed": {
"source": 0.57,
"target": 0.58,
"change": 0.01
},
"drd2": {
"source": 0.01,
"target": 0.23,
"change": 0.22
},
"bbbp": {
"source": 0.64,
"target": 0.93,
"change": 0.29
},
"mutagenicity... | 4 | train | seen | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN1CC(OC)C1 | bbbp+drd2+plogp |
mumoinstruct:train:80a8152ff430ab08 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Nc1ccc(-n2nccn2)nc1)N1CC2(CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffic... | <SMILES> O=C(Nc1noc2ccccc12)N1CC2(CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)C1 </SMILES> | {"source_smiles": "O=C(Nc1ccc(-n2nccn2)nc1)N1CC2(CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)C1", "properties": {"plogp": {"source": 1.91, "target": 2.99, "change": 1.08}, "qed": {"source": 0.37, "target": 0.34, "change": -0.03}, "drd2": {"source": 0.06, "target": 0.65, "change": 0.59}, "bbbp": {"source": 0.65, "target": 0.93, "c... | bbbp+drd2+plogp | O=C(Nc1ccc(-n2nccn2)nc1)N1CC2(CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)C1 | O=C(Nc1noc2ccccc12)N1CC2(CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)C1 | {
"plogp": {
"source": 1.91,
"target": 2.99,
"change": 1.08
},
"qed": {
"source": 0.37,
"target": 0.34,
"change": -0.03
},
"drd2": {
"source": 0.06,
"target": 0.65,
"change": 0.59
},
"bbbp": {
"source": 0.65,
"target": 0.93,
"change": 0.28
},
"mutagenici... | 0 | train | seen | O=C(Nc1noc2ccccc12)N1CC2(CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)C1 | bbbp+drd2+plogp |
mumoinstruct:train:d34398578d2c3d5a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NCC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP... | <SMILES> CC(C)(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 </SMILES> | {"source_smiles": "NCC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1", "properties": {"plogp": {"source": -0.07, "target": 1.2, "change": 1.27}, "qed": {"source": 0.88, "target": 0.88, "change": 0.0}, "drd2": {"source": 0.02, "target": 0.24, "change": 0.22}, "bbbp": {"source": 0.44, "target": 0.7, "change": 0.26}, "mutagen... | bbbp+drd2+plogp | NCC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 | CC(C)(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | {
"plogp": {
"source": -0.07,
"target": 1.2,
"change": 1.27
},
"qed": {
"source": 0.88,
"target": 0.88,
"change": 0
},
"drd2": {
"source": 0.02,
"target": 0.24,
"change": 0.22
},
"bbbp": {
"source": 0.44,
"target": 0.7,
"change": 0.26
},
"mutagenicity": ... | 0 | train | seen | CC(C)(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:1e5a9123a88a480c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccccc1N1CCN(CC(O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penal... | <SMILES> COc1ccccc1N1CCN(CC(O)COc2ccc3c(c2)CCC3)CC1 </SMILES> | {"source_smiles": "COc1ccccc1N1CCN(CC(O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1", "properties": {"plogp": {"source": -0.19, "target": 0.99, "change": 1.18}, "qed": {"source": 0.56, "target": 0.8, "change": 0.24}, "drd2": {"source": 0.11, "target": 0.83, "change": 0.72}, "bbbp": {"source": 0.43, "target": 0.97, "change": 0.54... | bbbp+drd2+plogp | COc1ccccc1N1CCN(CC(O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1 | COc1ccccc1N1CCN(CC(O)COc2ccc3c(c2)CCC3)CC1 | {
"plogp": {
"source": -0.19,
"target": 0.99,
"change": 1.18
},
"qed": {
"source": 0.56,
"target": 0.8,
"change": 0.24
},
"drd2": {
"source": 0.11,
"target": 0.83,
"change": 0.72
},
"bbbp": {
"source": 0.43,
"target": 0.97,
"change": 0.54
},
"mutagenicit... | 4 | train | seen | COc1ccccc1N1CCN(CC(O)COc2ccc3c(c2)CCC3)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:336e6039d46707e5 | 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(N3CCNC(=O)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(N3CCNC(=O)C3)nc21", "properties": {"plogp": {"source": -0.92, "target": 1.14, "change": 2.06}, "qed": {"source": 0.83, "target": 0.7, "change": -0.13}, "drd2": {"source": 0.0, "target": 0.22, "change": 0.22}, "bbbp": {"source": 0.28, "target": 0.63, "change": 0.35}, "mutag... | bbbp+drd2+plogp | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(=O)C3)nc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)nc21 | {
"plogp": {
"source": -0.92,
"target": 1.14,
"change": 2.06
},
"qed": {
"source": 0.83,
"target": 0.7,
"change": -0.13
},
"drd2": {
"source": 0,
"target": 0.22,
"change": 0.22
},
"bbbp": {
"source": 0.28,
"target": 0.63,
"change": 0.35
},
"mutagenicity"... | 5 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)nc21 | bbbp+drd2+plogp |
mumoinstruct:train:1d713eec0d23c6c8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CO)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 (penalize... | <SMILES> COCCCN1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncc2)CC1 </SMILES> | {"source_smiles": "O=C(CO)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncc2)CC1", "properties": {"plogp": {"source": 1.59, "target": 2.71, "change": 1.12}, "qed": {"source": 0.71, "target": 0.56, "change": -0.15}, "drd2": {"source": 0.04, "target": 0.95, "change": 0.91}, "bbbp": {"source": 0.45, "target": 0.91, "change": 0.46},... | bbbp+drd2+plogp | O=C(CO)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncc2)CC1 | COCCCN1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncc2)CC1 | {
"plogp": {
"source": 1.59,
"target": 2.71,
"change": 1.12
},
"qed": {
"source": 0.71,
"target": 0.56,
"change": -0.15
},
"drd2": {
"source": 0.04,
"target": 0.95,
"change": 0.91
},
"bbbp": {
"source": 0.45,
"target": 0.91,
"change": 0.46
},
"mutagenici... | 2 | train | seen | COCCCN1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:8af01eff137d0c4a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(C(N)=O)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient... | <SMILES> Cc1cc(C2CCN(CCCF)CC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 </SMILES> | {"source_smiles": "Cc1cc(C(N)=O)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12", "properties": {"plogp": {"source": 0.43, "target": 1.79, "change": 1.36}, "qed": {"source": 0.32, "target": 0.22, "change": -0.1}, "drd2": {"source": 0.01, "target": 0.93, "change": 0.92}, "bbbp": {"source": 0.36, "target": 0.67, "change... | bbbp+drd2+plogp | Cc1cc(C(N)=O)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": 0.43,
"target": 1.79,
"change": 1.36
},
"qed": {
"source": 0.32,
"target": 0.22,
"change": -0.1
},
"drd2": {
"source": 0.01,
"target": 0.93,
"change": 0.92
},
"bbbp": {
"source": 0.36,
"target": 0.67,
"change": 0.31
},
"mutagenicit... | 1 | train | seen | Cc1cc(C2CCN(CCCF)CC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 | bbbp+drd2+plogp |
mumoinstruct:train:1e15e1d205402544 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=c1cc(OCc2ccccc2)ccn1-c1ccc2c3c([nH]c2c1)CC1CCC3N1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalize... | <SMILES> O=c1cc(OCc2ccccc2)ccn1-c1ccc2c3c([nH]c2c1)CC1CCCN1C3 </SMILES> | {"source_smiles": "O=c1cc(OCc2ccccc2)ccn1-c1ccc2c3c([nH]c2c1)CC1CCC3N1", "properties": {"plogp": {"source": 0.12, "target": 1.58, "change": 1.46}, "qed": {"source": 0.54, "target": 0.54, "change": 0.0}, "drd2": {"source": 0.07, "target": 0.54, "change": 0.47}, "bbbp": {"source": 0.58, "target": 0.79, "change": 0.21}, "... | bbbp+drd2+plogp | O=c1cc(OCc2ccccc2)ccn1-c1ccc2c3c([nH]c2c1)CC1CCC3N1 | O=c1cc(OCc2ccccc2)ccn1-c1ccc2c3c([nH]c2c1)CC1CCCN1C3 | {
"plogp": {
"source": 0.12,
"target": 1.58,
"change": 1.46
},
"qed": {
"source": 0.54,
"target": 0.54,
"change": 0
},
"drd2": {
"source": 0.07,
"target": 0.54,
"change": 0.47
},
"bbbp": {
"source": 0.58,
"target": 0.79,
"change": 0.21
},
"mutagenicity":... | 4 | train | seen | O=c1cc(OCc2ccccc2)ccn1-c1ccc2c3c([nH]c2c1)CC1CCCN1C3 | bbbp+drd2+plogp |
mumoinstruct:train:2e7b9bd6ec57919a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOC(=O)C=CC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffi... | <SMILES> CCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "CCOC(=O)C=CC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -21.4, "target": -20.36, "change": 1.04}, "qed": {"source": 0.29, "target": 0.72, "change": 0.43}, "drd2": {"source": 0.02, "target": 0.32, "change": 0.3}, "bbbp": {"source": 0.62, "target": 0.9, "... | bbbp+drd2+plogp | CCOC(=O)C=CC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | CCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -21.4,
"target": -20.36,
"change": 1.04
},
"qed": {
"source": 0.29,
"target": 0.72,
"change": 0.43
},
"drd2": {
"source": 0.02,
"target": 0.32,
"change": 0.3
},
"bbbp": {
"source": 0.62,
"target": 0.9,
"change": 0.28
},
"mutagenici... | 4 | train | seen | CCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | bbbp+drd2+plogp |
mumoinstruct:train:b9febc29b3fd2d93 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=c1c(-c2ccc(O)cc2)coc2cc(OCCO)cc(O)c12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your... | <SMILES> CCCN(CCC)CCOc1cc(O)c2c(=O)c(-c3ccc(O)cc3)coc2c1 </SMILES> | {"source_smiles": "O=c1c(-c2ccc(O)cc2)coc2cc(OCCO)cc(O)c12", "properties": {"plogp": {"source": 0.86, "target": 2.14, "change": 1.28}, "qed": {"source": 0.68, "target": 0.56, "change": -0.12}, "drd2": {"source": 0.0, "target": 0.27, "change": 0.27}, "bbbp": {"source": 0.09, "target": 0.64, "change": 0.55}, "mutagenicit... | bbbp+drd2+plogp | O=c1c(-c2ccc(O)cc2)coc2cc(OCCO)cc(O)c12 | CCCN(CCC)CCOc1cc(O)c2c(=O)c(-c3ccc(O)cc3)coc2c1 | {
"plogp": {
"source": 0.86,
"target": 2.14,
"change": 1.28
},
"qed": {
"source": 0.68,
"target": 0.56,
"change": -0.12
},
"drd2": {
"source": 0,
"target": 0.27,
"change": 0.27
},
"bbbp": {
"source": 0.09,
"target": 0.64,
"change": 0.55
},
"mutagenicity"... | 4 | train | seen | CCCN(CCC)CCOc1cc(O)c2c(=O)c(-c3ccc(O)cc3)coc2c1 | bbbp+drd2+plogp |
mumoinstruct:train:c44b52a30bef290e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> c1c[nH]c(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penaliz... | <SMILES> Fc1ccc(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1 </SMILES> | {"source_smiles": "c1c[nH]c(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)n1", "properties": {"plogp": {"source": 0.36, "target": 1.71, "change": 1.35}, "qed": {"source": 0.51, "target": 0.5, "change": -0.01}, "drd2": {"source": 0.19, "target": 0.79, "change": 0.6}, "bbbp": {"source": 0.66, "target": 0.9, "change": 0.24}, "... | bbbp+drd2+plogp | c1c[nH]c(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)n1 | Fc1ccc(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1 | {
"plogp": {
"source": 0.36,
"target": 1.71,
"change": 1.35
},
"qed": {
"source": 0.51,
"target": 0.5,
"change": -0.01
},
"drd2": {
"source": 0.19,
"target": 0.79,
"change": 0.6
},
"bbbp": {
"source": 0.66,
"target": 0.9,
"change": 0.24
},
"mutagenicity"... | 2 | train | seen | Fc1ccc(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:845e10f340db0d7f | 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(CC)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": 0.8, "change": 1.68}, "qed": {"source": 0.58, "target": 0.57, "change": -0.01}, "drd2": {"source": 0.01, "target": 0.25, "change": 0.24}, "bbbp": {"source": 0.25, "target": 0.46, "change": 0... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)c(OC)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC)CC3)c(OC)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.88,
"target": 0.8,
"change": 1.68
},
"qed": {
"source": 0.58,
"target": 0.57,
"change": -0.01
},
"drd2": {
"source": 0.01,
"target": 0.25,
"change": 0.24
},
"bbbp": {
"source": 0.25,
"target": 0.46,
"change": 0.21
},
"mutagenici... | 1 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC)CC3)c(OC)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:808a6e5cbdfced79 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2c(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)ncnc2cc1OCCn1ccnn1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pe... | <SMILES> COc1cc2c(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)ncnc2cc1OCCCN1CCC(F)(F)CC1 </SMILES> | {"source_smiles": "COc1cc2c(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)ncnc2cc1OCCn1ccnn1", "properties": {"plogp": {"source": 0.65, "target": 1.81, "change": 1.16}, "qed": {"source": 0.41, "target": 0.4, "change": -0.01}, "drd2": {"source": 0.0, "target": 0.35, "change": 0.35}, "bbbp": {"source": 0.48, "target": 0.83, "change": 0.... | bbbp+drd2+plogp | COc1cc2c(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)ncnc2cc1OCCn1ccnn1 | COc1cc2c(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)ncnc2cc1OCCCN1CCC(F)(F)CC1 | {
"plogp": {
"source": 0.65,
"target": 1.81,
"change": 1.16
},
"qed": {
"source": 0.41,
"target": 0.4,
"change": -0.01
},
"drd2": {
"source": 0,
"target": 0.35,
"change": 0.35
},
"bbbp": {
"source": 0.48,
"target": 0.83,
"change": 0.35
},
"mutagenicity":... | 4 | train | seen | COc1cc2c(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)ncnc2cc1OCCCN1CCC(F)(F)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:a8bf8f4d465c3ae1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cccc(OC)c1OCC(O)CN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pe... | <SMILES> Fc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 </SMILES> | {"source_smiles": "COc1cccc(OC)c1OCC(O)CN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1", "properties": {"plogp": {"source": 1.8, "target": 3.31, "change": 1.51}, "qed": {"source": 0.29, "target": 0.41, "change": 0.12}, "drd2": {"source": 0.16, "target": 0.9, "change": 0.74}, "bbbp": {"source": 0.61, "target": 0.94, "change": 0.3... | bbbp+drd2+plogp | COc1cccc(OC)c1OCC(O)CN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 | Fc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 | {
"plogp": {
"source": 1.8,
"target": 3.31,
"change": 1.51
},
"qed": {
"source": 0.29,
"target": 0.41,
"change": 0.12
},
"drd2": {
"source": 0.16,
"target": 0.9,
"change": 0.74
},
"bbbp": {
"source": 0.61,
"target": 0.94,
"change": 0.33
},
"mutagenicity"... | 4 | train | seen | Fc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:d60156813c16df45 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCNC(C)(CO)CO </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized l... | <SMILES> COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 </SMILES> | {"source_smiles": "COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCNC(C)(CO)CO", "properties": {"plogp": {"source": 1.0, "target": 2.3, "change": 1.3}, "qed": {"source": 0.35, "target": 0.52, "change": 0.17}, "drd2": {"source": 0.05, "target": 0.36, "change": 0.31}, "bbbp": {"source": 0.48, "target": 0.89, "change": 0.41}, "mutag... | bbbp+drd2+plogp | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCNC(C)(CO)CO | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 | {
"plogp": {
"source": 1,
"target": 2.3,
"change": 1.3
},
"qed": {
"source": 0.35,
"target": 0.52,
"change": 0.17
},
"drd2": {
"source": 0.05,
"target": 0.36,
"change": 0.31
},
"bbbp": {
"source": 0.48,
"target": 0.89,
"change": 0.41
},
"mutagenicity": {... | 4 | train | seen | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 | bbbp+drd2+plogp |
mumoinstruct:train:0a1ad360f3af20de | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(C2=NCCCN2)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 coeffici... | <SMILES> Cc1cc(C2CCN(CCCF)CC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 </SMILES> | {"source_smiles": "Cc1cc(C2=NCCCN2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12", "properties": {"plogp": {"source": 0.5, "target": 1.79, "change": 1.29}, "qed": {"source": 0.29, "target": 0.22, "change": -0.07}, "drd2": {"source": 0.08, "target": 0.93, "change": 0.85}, "bbbp": {"source": 0.32, "target": 0.67, "cha... | bbbp+drd2+plogp | Cc1cc(C2=NCCCN2)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": 0.5,
"target": 1.79,
"change": 1.29
},
"qed": {
"source": 0.29,
"target": 0.22,
"change": -0.07
},
"drd2": {
"source": 0.08,
"target": 0.93,
"change": 0.85
},
"bbbp": {
"source": 0.32,
"target": 0.67,
"change": 0.35
},
"mutagenicit... | 1 | train | seen | Cc1cc(C2CCN(CCCF)CC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 | bbbp+drd2+plogp |
mumoinstruct:train:751efcc7acad5551 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1N(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1(C)O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized lo... | <SMILES> CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 </SMILES> | {"source_smiles": "CC1N(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1(C)O", "properties": {"plogp": {"source": -0.75, "target": 0.9, "change": 1.65}, "qed": {"source": 0.89, "target": 0.91, "change": 0.02}, "drd2": {"source": 0.0, "target": 0.24, "change": 0.24}, "bbbp": {"source": 0.34, "target": 0.55, "change": 0.21}, "muta... | bbbp+drd2+plogp | CC1N(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1(C)O | CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | {
"plogp": {
"source": -0.75,
"target": 0.9,
"change": 1.65
},
"qed": {
"source": 0.89,
"target": 0.91,
"change": 0.02
},
"drd2": {
"source": 0,
"target": 0.24,
"change": 0.24
},
"bbbp": {
"source": 0.34,
"target": 0.55,
"change": 0.21
},
"mutagenicity":... | 4 | train | seen | CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:fe98597ac35abf7a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOC(=O)C=CC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffi... | <SMILES> O=C(Cc1cccs1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "CCOC(=O)C=CC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -21.4, "target": -19.78, "change": 1.62}, "qed": {"source": 0.29, "target": 0.63, "change": 0.34}, "drd2": {"source": 0.02, "target": 0.73, "change": 0.71}, "bbbp": {"source": 0.62, "target": 0.84,... | bbbp+drd2+plogp | CCOC(=O)C=CC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | O=C(Cc1cccs1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -21.4,
"target": -19.78,
"change": 1.62
},
"qed": {
"source": 0.29,
"target": 0.63,
"change": 0.34
},
"drd2": {
"source": 0.02,
"target": 0.73,
"change": 0.71
},
"bbbp": {
"source": 0.62,
"target": 0.84,
"change": 0.22
},
"mutageni... | 2 | train | seen | O=C(Cc1cccs1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | bbbp+drd2+plogp |
mumoinstruct:train:6bee1f4a3c27f3cc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CO)N1CCN(c2ccc(N3CC(Cn4ccnn4)OC3=O)cc2F)CCN1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized l... | <SMILES> O=C1OC(Cn2ccnn2)CN1c1ccc(N2CCN(Cc3ccncc3)CC2)c(F)c1 </SMILES> | {"source_smiles": "O=C(CO)N1CCN(c2ccc(N3CC(Cn4ccnn4)OC3=O)cc2F)CCN1", "properties": {"plogp": {"source": -5.95, "target": -0.08, "change": 5.87}, "qed": {"source": 0.67, "target": 0.58, "change": -0.09}, "drd2": {"source": 0.0, "target": 0.23, "change": 0.23}, "bbbp": {"source": 0.17, "target": 0.62, "change": 0.45}, "... | bbbp+drd2+plogp | O=C(CO)N1CCN(c2ccc(N3CC(Cn4ccnn4)OC3=O)cc2F)CCN1 | O=C1OC(Cn2ccnn2)CN1c1ccc(N2CCN(Cc3ccncc3)CC2)c(F)c1 | {
"plogp": {
"source": -5.95,
"target": -0.08,
"change": 5.87
},
"qed": {
"source": 0.67,
"target": 0.58,
"change": -0.09
},
"drd2": {
"source": 0,
"target": 0.23,
"change": 0.23
},
"bbbp": {
"source": 0.17,
"target": 0.62,
"change": 0.45
},
"mutagenicit... | 4 | train | seen | O=C1OC(Cn2ccnn2)CN1c1ccc(N2CCN(Cc3ccncc3)CC2)c(F)c1 | bbbp+drd2+plogp |
mumoinstruct:train:d611067fdff2155e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)C[NH+]1CCN(CC(O)COc2ccc(F)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your ... | <SMILES> OC(COc1ccc(F)cc1)CN1CCN(c2ccc(F)cc2)CC1 </SMILES> | {"source_smiles": "CC(C)C[NH+]1CCN(CC(O)COc2ccc(F)cc2)CC1", "properties": {"plogp": {"source": -2.12, "target": 1.12, "change": 3.24}, "qed": {"source": 0.77, "target": 0.87, "change": 0.1}, "drd2": {"source": 0.0, "target": 0.41, "change": 0.41}, "bbbp": {"source": 0.37, "target": 0.91, "change": 0.54}, "mutagenicity"... | bbbp+drd2+plogp | CC(C)C[NH+]1CCN(CC(O)COc2ccc(F)cc2)CC1 | OC(COc1ccc(F)cc1)CN1CCN(c2ccc(F)cc2)CC1 | {
"plogp": {
"source": -2.12,
"target": 1.12,
"change": 3.24
},
"qed": {
"source": 0.77,
"target": 0.87,
"change": 0.1
},
"drd2": {
"source": 0,
"target": 0.41,
"change": 0.41
},
"bbbp": {
"source": 0.37,
"target": 0.91,
"change": 0.54
},
"mutagenicity":... | 1 | train | seen | OC(COc1ccc(F)cc1)CN1CCN(c2ccc(F)cc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:37855444823745b8 | 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(N3CC(N)C(N)C3)c(F)c21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized ... | <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)c(F)c21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(N)C(N)C3)c(F)c21", "properties": {"plogp": {"source": -1.82, "target": 1.58, "change": 3.4}, "qed": {"source": 0.74, "target": 0.68, "change": -0.06}, "drd2": {"source": 0.02, "target": 0.74, "change": 0.72}, "bbbp": {"source": 0.26, "target": 0.52, "change": 0.26}, "... | bbbp+drd2+plogp | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(N)C(N)C3)c(F)c21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)c(F)c21 | {
"plogp": {
"source": -1.82,
"target": 1.58,
"change": 3.4
},
"qed": {
"source": 0.74,
"target": 0.68,
"change": -0.06
},
"drd2": {
"source": 0.02,
"target": 0.74,
"change": 0.72
},
"bbbp": {
"source": 0.26,
"target": 0.52,
"change": 0.26
},
"mutagenici... | 0 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)c(F)c21 | bbbp+drd2+plogp |
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