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:e0571a9901293838 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1CN1CCN(c2ccncn2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized ... | <SMILES> Oc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1CN1CCN(c2ccccc2)CC1 </SMILES> | {"source_smiles": "Oc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1CN1CCN(c2ccncn2)CC1", "properties": {"plogp": {"source": 2.27, "target": 3.41, "change": 1.14}, "qed": {"source": 0.44, "target": 0.39, "change": -0.05}, "drd2": {"source": 0.09, "target": 0.35, "change": 0.26}, "bbbp": {"source": 0.53, "target": 0.77, "change": 0.24}, "... | bbbp+drd2+plogp | Oc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1CN1CCN(c2ccncn2)CC1 | Oc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1CN1CCN(c2ccccc2)CC1 | {
"plogp": {
"source": 2.27,
"target": 3.41,
"change": 1.14
},
"qed": {
"source": 0.44,
"target": 0.39,
"change": -0.05
},
"drd2": {
"source": 0.09,
"target": 0.35,
"change": 0.26
},
"bbbp": {
"source": 0.53,
"target": 0.77,
"change": 0.24
},
"mutagenici... | 1 | train | seen | Oc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1CN1CCN(c2ccccc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:84f1a6387faed7a0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CC1CC(O)CO1)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penaliz... | <SMILES> O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)C(F)(F)F </SMILES> | {"source_smiles": "O=C(CC1CC(O)CO1)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1", "properties": {"plogp": {"source": -1.02, "target": 0.79, "change": 1.81}, "qed": {"source": 0.64, "target": 0.78, "change": 0.14}, "drd2": {"source": 0.28, "target": 0.97, "change": 0.69}, "bbbp": {"source": 0.76, "target": 0.97, "change": 0.21}... | bbbp+drd2+plogp | O=C(CC1CC(O)CO1)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)C(F)(F)F | {
"plogp": {
"source": -1.02,
"target": 0.79,
"change": 1.81
},
"qed": {
"source": 0.64,
"target": 0.78,
"change": 0.14
},
"drd2": {
"source": 0.28,
"target": 0.97,
"change": 0.69
},
"bbbp": {
"source": 0.76,
"target": 0.97,
"change": 0.21
},
"mutagenici... | 0 | train | seen | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)C(F)(F)F | bbbp+drd2+plogp |
mumoinstruct:train:aad90c0b35cac5e7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=c1cc(OCc2ccc(F)cn2)ccn1-c1ccc2c3c([nH]c2c1)CC1CCC3N1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penal... | <SMILES> O=c1cc(OCc2ccc(F)cn2)ccn1-c1ccc2c3c([nH]c2c1)CC1CCCN1C3 </SMILES> | {"source_smiles": "O=c1cc(OCc2ccc(F)cn2)ccn1-c1ccc2c3c([nH]c2c1)CC1CCC3N1", "properties": {"plogp": {"source": -0.53, "target": 0.93, "change": 1.46}, "qed": {"source": 0.53, "target": 0.53, "change": 0.0}, "drd2": {"source": 0.06, "target": 0.39, "change": 0.33}, "bbbp": {"source": 0.58, "target": 0.79, "change": 0.21... | bbbp+drd2+plogp | O=c1cc(OCc2ccc(F)cn2)ccn1-c1ccc2c3c([nH]c2c1)CC1CCC3N1 | O=c1cc(OCc2ccc(F)cn2)ccn1-c1ccc2c3c([nH]c2c1)CC1CCCN1C3 | {
"plogp": {
"source": -0.53,
"target": 0.93,
"change": 1.46
},
"qed": {
"source": 0.53,
"target": 0.53,
"change": 0
},
"drd2": {
"source": 0.06,
"target": 0.39,
"change": 0.33
},
"bbbp": {
"source": 0.58,
"target": 0.79,
"change": 0.21
},
"mutagenicity"... | 2 | train | seen | O=c1cc(OCc2ccc(F)cn2)ccn1-c1ccc2c3c([nH]c2c1)CC1CCCN1C3 | bbbp+drd2+plogp |
mumoinstruct:train:eb53417e6a5e38a8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(CO)C(=O)N1CCC(CC(=O)N2CCN(C3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficien... | <SMILES> CCN1CCC(CC(=O)N2CCN(C3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1 </SMILES> | {"source_smiles": "NC(CO)C(=O)N1CCC(CC(=O)N2CCN(C3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1", "properties": {"plogp": {"source": -4.13, "target": -2.08, "change": 2.05}, "qed": {"source": 0.62, "target": 0.68, "change": 0.06}, "drd2": {"source": 0.12, "target": 0.46, "change": 0.34}, "bbbp": {"source": 0.76, "target": 0.99, "cha... | bbbp+drd2+plogp | NC(CO)C(=O)N1CCC(CC(=O)N2CCN(C3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1 | CCN1CCC(CC(=O)N2CCN(C3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1 | {
"plogp": {
"source": -4.13,
"target": -2.08,
"change": 2.05
},
"qed": {
"source": 0.62,
"target": 0.68,
"change": 0.06
},
"drd2": {
"source": 0.12,
"target": 0.46,
"change": 0.34
},
"bbbp": {
"source": 0.76,
"target": 0.99,
"change": 0.23
},
"mutagenic... | 0 | train | seen | CCN1CCC(CC(=O)N2CCN(C3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:4f5ab255eece79e3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CC(C)NC(C)C3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)F)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CC(C)NC(C)C3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.22, "target": 0.84, "change": 1.06}, "qed": {"source": 0.59, "target": 0.55, "change": -0.04}, "drd2": {"source": 0.04, "target": 0.46, "change": 0.42}, "bbbp": {"source": 0.39, "target": 0.76, "change... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC(C)NC(C)C3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)F)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.22,
"target": 0.84,
"change": 1.06
},
"qed": {
"source": 0.59,
"target": 0.55,
"change": -0.04
},
"drd2": {
"source": 0.04,
"target": 0.46,
"change": 0.42
},
"bbbp": {
"source": 0.39,
"target": 0.76,
"change": 0.37
},
"mutagenic... | 0 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)F)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:d9ba68f1c4dbbd33 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COCCOCCOCCOCCOCC#Cc1cncc(OCC2CCCN2C)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your ... | <SMILES> Cc1ccc(C#Cc2cncc(OCC3CCCN3C)c2)cc1 </SMILES> | {"source_smiles": "COCCOCCOCCOCCOCC#Cc1cncc(OCC2CCCN2C)c1", "properties": {"plogp": {"source": -0.77, "target": 0.97, "change": 1.74}, "qed": {"source": 0.29, "target": 0.81, "change": 0.52}, "drd2": {"source": 0.03, "target": 0.26, "change": 0.23}, "bbbp": {"source": 0.7, "target": 0.9, "change": 0.2}, "mutagenicity":... | bbbp+drd2+plogp | COCCOCCOCCOCCOCC#Cc1cncc(OCC2CCCN2C)c1 | Cc1ccc(C#Cc2cncc(OCC3CCCN3C)c2)cc1 | {
"plogp": {
"source": -0.77,
"target": 0.97,
"change": 1.74
},
"qed": {
"source": 0.29,
"target": 0.81,
"change": 0.52
},
"drd2": {
"source": 0.03,
"target": 0.26,
"change": 0.23
},
"bbbp": {
"source": 0.7,
"target": 0.9,
"change": 0.2
},
"mutagenicity"... | 4 | train | seen | Cc1ccc(C#Cc2cncc(OCC3CCCN3C)c2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:2c73f8d9c13f07db | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CC[S+]([O-])CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficien... | <SMILES> CCc1ncnc(-c2ccc(C(=O)NCC3CCN(C)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CC[S+]([O-])CC3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.32, "target": 0.98, "change": 1.3}, "qed": {"source": 0.47, "target": 0.55, "change": 0.08}, "drd2": {"source": 0.02, "target": 0.25, "change": 0.23}, "bbbp": {"source": 0.49, "target": 0.72, "chang... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC[S+]([O-])CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)NCC3CCN(C)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.32,
"target": 0.98,
"change": 1.3
},
"qed": {
"source": 0.47,
"target": 0.55,
"change": 0.08
},
"drd2": {
"source": 0.02,
"target": 0.25,
"change": 0.23
},
"bbbp": {
"source": 0.49,
"target": 0.72,
"change": 0.23
},
"mutagenicit... | 1 | train | seen | CCc1ncnc(-c2ccc(C(=O)NCC3CCN(C)CC3)c(F)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> O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(C(F)(F)F)cc1 </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1cnc(N2CCOCC2)cn1", "properties": {"plogp": {"source": 0.14, "target": 2.13, "change": 1.99}, "qed": {"source": 0.59, "target": 0.63, "change": 0.04}, "drd2": {"source": 0.3, "target": 0.98, "change": 0.68}, "bbbp": {"source": 0.68, "target": 0.95, "change": ... | bbbp+drd2+plogp | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1cnc(N2CCOCC2)cn1 | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(C(F)(F)F)cc1 | {
"plogp": {
"source": 0.14,
"target": 2.13,
"change": 1.99
},
"qed": {
"source": 0.59,
"target": 0.63,
"change": 0.04
},
"drd2": {
"source": 0.3,
"target": 0.98,
"change": 0.68
},
"bbbp": {
"source": 0.68,
"target": 0.95,
"change": 0.27
},
"mutagenicity... | 1 | train | seen | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(C(F)(F)F)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:c341d44653d03952 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)Nc1nc(-c2ccc3c(c2)S(=O)(=O)CCN3C)cc2ncn(C)c(=O)c12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pena... | <SMILES> Cc1cc(-c2cc3ncn(C)c(=O)c3c(NC(C)C)n2)ccc1C1CCN(C)CC1 </SMILES> | {"source_smiles": "CC(C)Nc1nc(-c2ccc3c(c2)S(=O)(=O)CCN3C)cc2ncn(C)c(=O)c12", "properties": {"plogp": {"source": -0.1, "target": 1.62, "change": 1.72}, "qed": {"source": 0.7, "target": 0.71, "change": 0.01}, "drd2": {"source": 0.0, "target": 0.29, "change": 0.29}, "bbbp": {"source": 0.7, "target": 0.93, "change": 0.23},... | bbbp+drd2+plogp | CC(C)Nc1nc(-c2ccc3c(c2)S(=O)(=O)CCN3C)cc2ncn(C)c(=O)c12 | Cc1cc(-c2cc3ncn(C)c(=O)c3c(NC(C)C)n2)ccc1C1CCN(C)CC1 | {
"plogp": {
"source": -0.1,
"target": 1.62,
"change": 1.72
},
"qed": {
"source": 0.7,
"target": 0.71,
"change": 0.01
},
"drd2": {
"source": 0,
"target": 0.29,
"change": 0.29
},
"bbbp": {
"source": 0.7,
"target": 0.93,
"change": 0.23
},
"mutagenicity": {... | 0 | train | seen | Cc1cc(-c2cc3ncn(C)c(=O)c3c(NC(C)C)n2)ccc1C1CCN(C)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:9ec43003d7292b5a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCC4(CNC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C(C)CC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCC4(CNC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.29, "target": 0.78, "change": 1.07}, "qed": {"source": 0.59, "target": 0.55, "change": -0.04}, "drd2": {"source": 0.07, "target": 0.32, "change": 0.25}, "bbbp": {"source": 0.46, "target": 0.7, "change"... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CCC4(CNC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(C(C)CC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.29,
"target": 0.78,
"change": 1.07
},
"qed": {
"source": 0.59,
"target": 0.55,
"change": -0.04
},
"drd2": {
"source": 0.07,
"target": 0.32,
"change": 0.25
},
"bbbp": {
"source": 0.46,
"target": 0.7,
"change": 0.24
},
"mutagenici... | 2 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C(C)CC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:a24b40ae53fd81dc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(O)CC3)c(F)cc2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP... | <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccc(CN5CCN(c6ccccc6F)CC5)cc4)CC3)c(F)cc2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cn(C2CC2)c2cc(N3CCN(O)CC3)c(F)cc2c1=O", "properties": {"plogp": {"source": 0.11, "target": 2.36, "change": 2.25}, "qed": {"source": 0.88, "target": 0.3, "change": -0.58}, "drd2": {"source": 0.01, "target": 0.25, "change": 0.24}, "bbbp": {"source": 0.33, "target": 0.7, "change": 0.37}, "mutage... | bbbp+drd2+plogp | O=C(O)c1cn(C2CC2)c2cc(N3CCN(O)CC3)c(F)cc2c1=O | O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccc(CN5CCN(c6ccccc6F)CC5)cc4)CC3)c(F)cc2c1=O | {
"plogp": {
"source": 0.11,
"target": 2.36,
"change": 2.25
},
"qed": {
"source": 0.88,
"target": 0.3,
"change": -0.58
},
"drd2": {
"source": 0.01,
"target": 0.25,
"change": 0.24
},
"bbbp": {
"source": 0.33,
"target": 0.7,
"change": 0.37
},
"mutagenicity... | 0 | train | seen | O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccc(CN5CCN(c6ccccc6F)CC5)cc4)CC3)c(F)cc2c1=O | bbbp+drd2+plogp |
mumoinstruct:train:9fe842b9e93f4ad0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CC(CO)C5(C4)OCCO5)n3)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffici... | <SMILES> CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(N(C)C)C4)n3)cc2)CC1 </SMILES> | {"source_smiles": "CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CC(CO)C5(C4)OCCO5)n3)cc2)CC1", "properties": {"plogp": {"source": -2.07, "target": -0.27, "change": 1.8}, "qed": {"source": 0.57, "target": 0.61, "change": 0.04}, "drd2": {"source": 0.06, "target": 0.38, "change": 0.32}, "bbbp": {"source": 0.46, "target": 0.76, "ch... | bbbp+drd2+plogp | CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CC(CO)C5(C4)OCCO5)n3)cc2)CC1 | CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(N(C)C)C4)n3)cc2)CC1 | {
"plogp": {
"source": -2.07,
"target": -0.27,
"change": 1.8
},
"qed": {
"source": 0.57,
"target": 0.61,
"change": 0.04
},
"drd2": {
"source": 0.06,
"target": 0.38,
"change": 0.32
},
"bbbp": {
"source": 0.46,
"target": 0.76,
"change": 0.3
},
"mutagenicit... | 2 | train | seen | CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(N(C)C)C4)n3)cc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:1c905d4f817386fa | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCC2(CC1)NCNC2=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficie... | <SMILES> CCN(CC)C1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 </SMILES> | {"source_smiles": "O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCC2(CC1)NCNC2=O", "properties": {"plogp": {"source": -0.77, "target": 1.78, "change": 2.55}, "qed": {"source": 0.52, "target": 0.55, "change": 0.03}, "drd2": {"source": 0.03, "target": 0.4, "change": 0.37}, "bbbp": {"source": 0.63, "target": 0.96, "chan... | bbbp+drd2+plogp | O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCC2(CC1)NCNC2=O | CCN(CC)C1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 | {
"plogp": {
"source": -0.77,
"target": 1.78,
"change": 2.55
},
"qed": {
"source": 0.52,
"target": 0.55,
"change": 0.03
},
"drd2": {
"source": 0.03,
"target": 0.4,
"change": 0.37
},
"bbbp": {
"source": 0.63,
"target": 0.96,
"change": 0.33
},
"mutagenicit... | 1 | train | seen | CCN(CC)C1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:1e1f112d46c57091 | 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(C4CC4)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": 0.9, "change": 1.01}, "qed": {"source": 0.62, "target": 0.59, "change": -0.03}, "drd2": {"source": 0.01, "target": 0.46, "change": 0.45}, "bbbp": {"source": 0.43, "target": 0.83, "change": 0.... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CCC(O)C3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.11,
"target": 0.9,
"change": 1.01
},
"qed": {
"source": 0.62,
"target": 0.59,
"change": -0.03
},
"drd2": {
"source": 0.01,
"target": 0.46,
"change": 0.45
},
"bbbp": {
"source": 0.43,
"target": 0.83,
"change": 0.4
},
"mutagenicit... | 4 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:f8ed8e541dc26f80 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> c1ncc(N2CCNCC2)cc1OCC1CCCN1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your response sh... | <SMILES> c1ccc2c(c1)CCN2c1cncc(OCC2CCCN2)c1 </SMILES> | {"source_smiles": "c1ncc(N2CCNCC2)cc1OCC1CCCN1", "properties": {"plogp": {"source": -1.04, "target": 0.67, "change": 1.71}, "qed": {"source": 0.83, "target": 0.94, "change": 0.11}, "drd2": {"source": 0.11, "target": 0.41, "change": 0.3}, "bbbp": {"source": 0.74, "target": 0.97, "change": 0.23}, "mutagenicity": {"source... | bbbp+drd2+plogp | c1ncc(N2CCNCC2)cc1OCC1CCCN1 | c1ccc2c(c1)CCN2c1cncc(OCC2CCCN2)c1 | {
"plogp": {
"source": -1.04,
"target": 0.67,
"change": 1.71
},
"qed": {
"source": 0.83,
"target": 0.94,
"change": 0.11
},
"drd2": {
"source": 0.11,
"target": 0.41,
"change": 0.3
},
"bbbp": {
"source": 0.74,
"target": 0.97,
"change": 0.23
},
"mutagenicit... | 4 | train | seen | c1ccc2c(c1)CCN2c1cncc(OCC2CCCN2)c1 | bbbp+drd2+plogp |
mumoinstruct:train:4a11f362094ae9a6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)NC(C)(C)CO)cc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized... | <SMILES> CC1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1 </SMILES> | {"source_smiles": "CC1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)NC(C)(C)CO)cc2)cc1", "properties": {"plogp": {"source": 1.26, "target": 2.86, "change": 1.6}, "qed": {"source": 0.69, "target": 0.57, "change": -0.12}, "drd2": {"source": 0.23, "target": 0.48, "change": 0.25}, "bbbp": {"source": 0.54, "target": 0.94, "change": 0.4}, "m... | bbbp+drd2+plogp | CC1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)NC(C)(C)CO)cc2)cc1 | CC1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1 | {
"plogp": {
"source": 1.26,
"target": 2.86,
"change": 1.6
},
"qed": {
"source": 0.69,
"target": 0.57,
"change": -0.12
},
"drd2": {
"source": 0.23,
"target": 0.48,
"change": 0.25
},
"bbbp": {
"source": 0.54,
"target": 0.94,
"change": 0.4
},
"mutagenicity... | 2 | train | seen | CC1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:8ccd7f7f2780bf58 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C(=NC)NC#N)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffic... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C(C)CC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCN(C(=NC)NC#N)CC3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.33, "target": 0.78, "change": 1.11}, "qed": {"source": 0.18, "target": 0.55, "change": 0.37}, "drd2": {"source": 0.02, "target": 0.32, "change": 0.3}, "bbbp": {"source": 0.15, "target": 0.7, "cha... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CCN(C(=NC)NC#N)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(C(C)CC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.33,
"target": 0.78,
"change": 1.11
},
"qed": {
"source": 0.18,
"target": 0.55,
"change": 0.37
},
"drd2": {
"source": 0.02,
"target": 0.32,
"change": 0.3
},
"bbbp": {
"source": 0.15,
"target": 0.7,
"change": 0.55
},
"mutagenicity... | 1 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C(C)CC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:d15bb2cf87602c30 | 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(Nc1cccnc1Cl)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": 3.09, "change": 1.18}, "qed": {"source": 0.37, "target": 0.42, "change": 0.05}, "drd2": {"source": 0.06, "target": 0.57, "change": 0.51}, "bbbp": {"source": 0.65, "target": 0.88, "ch... | bbbp+drd2+plogp | O=C(Nc1ccc(-n2nccn2)nc1)N1CC2(CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)C1 | O=C(Nc1cccnc1Cl)N1CC2(CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)C1 | {
"plogp": {
"source": 1.91,
"target": 3.09,
"change": 1.18
},
"qed": {
"source": 0.37,
"target": 0.42,
"change": 0.05
},
"drd2": {
"source": 0.06,
"target": 0.57,
"change": 0.51
},
"bbbp": {
"source": 0.65,
"target": 0.88,
"change": 0.23
},
"mutagenicit... | 5 | train | seen | O=C(Nc1cccnc1Cl)N1CC2(CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)C1 | bbbp+drd2+plogp |
mumoinstruct:train:7ad69bca9ef51f14 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cc(CN2CCC(n3cccn3)CC2)c2ccccn2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Y... | <SMILES> O=C(O)c1cc(CN2CCC(c3ccc(C(F)(F)F)cc3)CC2)c2ccccn2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cc(CN2CCC(n3cccn3)CC2)c2ccccn2c1=O", "properties": {"plogp": {"source": 0.43, "target": 2.26, "change": 1.83}, "qed": {"source": 0.78, "target": 0.67, "change": -0.11}, "drd2": {"source": 0.04, "target": 0.26, "change": 0.22}, "bbbp": {"source": 0.58, "target": 0.88, "change": 0.3}, "mutageni... | bbbp+drd2+plogp | O=C(O)c1cc(CN2CCC(n3cccn3)CC2)c2ccccn2c1=O | O=C(O)c1cc(CN2CCC(c3ccc(C(F)(F)F)cc3)CC2)c2ccccn2c1=O | {
"plogp": {
"source": 0.43,
"target": 2.26,
"change": 1.83
},
"qed": {
"source": 0.78,
"target": 0.67,
"change": -0.11
},
"drd2": {
"source": 0.04,
"target": 0.26,
"change": 0.22
},
"bbbp": {
"source": 0.58,
"target": 0.88,
"change": 0.3
},
"mutagenicit... | 2 | train | seen | O=C(O)c1cc(CN2CCC(c3ccc(C(F)(F)F)cc3)CC2)c2ccccn2c1=O | bbbp+drd2+plogp |
mumoinstruct:train:716e570c74bdb0a3 | 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(CC4CO4)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": -0.27, "change": 1.22}, "qed": {"source": 0.48, "target": 0.79, "change": 0.31}, "drd2": {"source": 0.05, "target": 0.27, "change": 0.22}, "bbbp": {"source": 0.24, "target": 0.52, "change": 0... | 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(CC4CO4)CC3)c(F)cc2c1=O | {
"plogp": {
"source": -1.49,
"target": -0.27,
"change": 1.22
},
"qed": {
"source": 0.48,
"target": 0.79,
"change": 0.31
},
"drd2": {
"source": 0.05,
"target": 0.27,
"change": 0.22
},
"bbbp": {
"source": 0.24,
"target": 0.52,
"change": 0.28
},
"mutagenic... | 2 | train | seen | O=C(O)c1cn(C2CC2)c2cc(N3CCN(CC4CO4)CC3)c(F)cc2c1=O | bbbp+drd2+plogp |
mumoinstruct:train:341088d2726d9ce6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(CCCn1cncn1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penaliz... | <SMILES> CC(CCCN1CCc2ccccc2C1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 </SMILES> | {"source_smiles": "CC(CCCn1cncn1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1", "properties": {"plogp": {"source": 1.31, "target": 2.63, "change": 1.32}, "qed": {"source": 0.51, "target": 0.37, "change": -0.14}, "drd2": {"source": 0.0, "target": 0.43, "change": 0.43}, "bbbp": {"source": 0.41, "target": 0.83, "change": 0.42},... | bbbp+drd2+plogp | CC(CCCn1cncn1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 | CC(CCCN1CCc2ccccc2C1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 | {
"plogp": {
"source": 1.31,
"target": 2.63,
"change": 1.32
},
"qed": {
"source": 0.51,
"target": 0.37,
"change": -0.14
},
"drd2": {
"source": 0,
"target": 0.43,
"change": 0.43
},
"bbbp": {
"source": 0.41,
"target": 0.83,
"change": 0.42
},
"mutagenicity"... | 4 | train | seen | CC(CCCN1CCc2ccccc2C1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:cb35872e88585b14 | 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(N4CCC(CO)C4)n3)ccc21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient ... | <SMILES> CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)cc2C)CC1 </SMILES> | {"source_smiles": "CN1CCS(=O)(=O)c2cc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)ccc21", "properties": {"plogp": {"source": -1.39, "target": 0.56, "change": 1.95}, "qed": {"source": 0.62, "target": 0.63, "change": 0.01}, "drd2": {"source": 0.0, "target": 0.46, "change": 0.46}, "bbbp": {"source": 0.6, "target": 0.86, "change":... | bbbp+drd2+plogp | CN1CCS(=O)(=O)c2cc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)ccc21 | CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)cc2C)CC1 | {
"plogp": {
"source": -1.39,
"target": 0.56,
"change": 1.95
},
"qed": {
"source": 0.62,
"target": 0.63,
"change": 0.01
},
"drd2": {
"source": 0,
"target": 0.46,
"change": 0.46
},
"bbbp": {
"source": 0.6,
"target": 0.86,
"change": 0.26
},
"mutagenicity":... | 2 | train | seen | CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)cc2C)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:f0985c34140ad7d3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1N </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP... | <SMILES> C=CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 </SMILES> | {"source_smiles": "NC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1N", "properties": {"plogp": {"source": -1.56, "target": 0.83, "change": 2.39}, "qed": {"source": 0.75, "target": 0.82, "change": 0.07}, "drd2": {"source": 0.03, "target": 0.4, "change": 0.37}, "bbbp": {"source": 0.3, "target": 0.61, "change": 0.31}, "mutage... | bbbp+drd2+plogp | NC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1N | C=CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | {
"plogp": {
"source": -1.56,
"target": 0.83,
"change": 2.39
},
"qed": {
"source": 0.75,
"target": 0.82,
"change": 0.07
},
"drd2": {
"source": 0.03,
"target": 0.4,
"change": 0.37
},
"bbbp": {
"source": 0.3,
"target": 0.61,
"change": 0.31
},
"mutagenicity... | 1 | train | seen | C=CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:420cc871b3f0cb56 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-wate... | <SMILES> CN(C)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": -19.11, "change": 9.7}, "qed": {"source": 0.26, "target": 0.54, "change": 0.28}, "drd2": {"source": 0.04, "target": 0.83, "change": 0.79}, "bbbp": {"source": 0.5... | bbbp+drd2+plogp | Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 | CN(C)Cc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -28.81,
"target": -19.11,
"change": 9.7
},
"qed": {
"source": 0.26,
"target": 0.54,
"change": 0.28
},
"drd2": {
"source": 0.04,
"target": 0.83,
"change": 0.79
},
"bbbp": {
"source": 0.57,
"target": 0.95,
"change": 0.38
},
"mutageni... | 1 | train | seen | CN(C)Cc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | bbbp+drd2+plogp |
mumoinstruct:train:efe2acdc590e4a2f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=c1cc(-c2ccccc2)oc2cc(OCCNCCO)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)cc(-c3ccccc3)oc2c1 </SMILES> | {"source_smiles": "O=c1cc(-c2ccccc2)oc2cc(OCCNCCO)cc(O)c12", "properties": {"plogp": {"source": 0.82, "target": 2.77, "change": 1.95}, "qed": {"source": 0.57, "target": 0.49, "change": -0.08}, "drd2": {"source": 0.06, "target": 0.96, "change": 0.9}, "bbbp": {"source": 0.4, "target": 0.8, "change": 0.4}, "mutagenicity":... | bbbp+drd2+plogp | O=c1cc(-c2ccccc2)oc2cc(OCCNCCO)cc(O)c12 | CCCN(CCC)CCCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 | {
"plogp": {
"source": 0.82,
"target": 2.77,
"change": 1.95
},
"qed": {
"source": 0.57,
"target": 0.49,
"change": -0.08
},
"drd2": {
"source": 0.06,
"target": 0.96,
"change": 0.9
},
"bbbp": {
"source": 0.4,
"target": 0.8,
"change": 0.4
},
"mutagenicity":... | 4 | train | seen | CCCN(CCC)CCCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 | bbbp+drd2+plogp |
mumoinstruct:train:8e81744b63088e26 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccn[nH]5)C4)CC3C(=O)O)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (p... | <SMILES> COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5cccc(F)c5)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": 0.45, "change": -0.02}, "drd2": {"source": 0.29, "target": 0.61, "change": 0.32}, "bbbp": {"source": 0.62, "target": 0.91, "change":... | bbbp+drd2+plogp | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccn[nH]5)C4)CC3C(=O)O)c2c1 | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5cccc(F)c5)C4)CC3C(=O)O)c2c1 | {
"plogp": {
"source": 0.09,
"target": 1.36,
"change": 1.27
},
"qed": {
"source": 0.47,
"target": 0.45,
"change": -0.02
},
"drd2": {
"source": 0.29,
"target": 0.61,
"change": 0.32
},
"bbbp": {
"source": 0.62,
"target": 0.91,
"change": 0.29
},
"mutagenici... | 5 | train | seen | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5cccc(F)c5)C4)CC3C(=O)O)c2c1 | bbbp+drd2+plogp |
mumoinstruct:train:dedfc7c81554a3d4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccn[nH]5)C4)CC3C(=O)O)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (p... | <SMILES> COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5cc(F)c(F)cc5F)C4)CC3C(=O)O)c2c1 </SMILES> | {"source_smiles": "COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccn[nH]5)C4)CC3C(=O)O)c2c1", "properties": {"plogp": {"source": 0.09, "target": 1.35, "change": 1.26}, "qed": {"source": 0.47, "target": 0.38, "change": -0.09}, "drd2": {"source": 0.29, "target": 0.65, "change": 0.36}, "bbbp": {"source": 0.62, "target": 0.91, "change":... | bbbp+drd2+plogp | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccn[nH]5)C4)CC3C(=O)O)c2c1 | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5cc(F)c(F)cc5F)C4)CC3C(=O)O)c2c1 | {
"plogp": {
"source": 0.09,
"target": 1.35,
"change": 1.26
},
"qed": {
"source": 0.47,
"target": 0.38,
"change": -0.09
},
"drd2": {
"source": 0.29,
"target": 0.65,
"change": 0.36
},
"bbbp": {
"source": 0.62,
"target": 0.91,
"change": 0.29
},
"mutagenici... | 0 | train | seen | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5cc(F)c(F)cc5F)C4)CC3C(=O)O)c2c1 | bbbp+drd2+plogp |
mumoinstruct:train:13928a42b245dc3d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(C(=O)NCCc2ccc(OC3OC(C)(C)C(OC)C(O)C3O)cc2-c2cccc(C(F)(F)F)c2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition ... | <SMILES> COc1ccc(C(=O)NCCc2ccc(OC3CCN(C)CC3)cc2-c2cccc(C(F)(F)F)c2)cc1 </SMILES> | {"source_smiles": "COc1ccc(C(=O)NCCc2ccc(OC3OC(C)(C)C(OC)C(O)C3O)cc2-c2cccc(C(F)(F)F)c2)cc1", "properties": {"plogp": {"source": 0.77, "target": 3.31, "change": 2.54}, "qed": {"source": 0.34, "target": 0.41, "change": 0.07}, "drd2": {"source": 0.01, "target": 0.34, "change": 0.33}, "bbbp": {"source": 0.22, "target": 0.... | bbbp+drd2+plogp | COc1ccc(C(=O)NCCc2ccc(OC3OC(C)(C)C(OC)C(O)C3O)cc2-c2cccc(C(F)(F)F)c2)cc1 | COc1ccc(C(=O)NCCc2ccc(OC3CCN(C)CC3)cc2-c2cccc(C(F)(F)F)c2)cc1 | {
"plogp": {
"source": 0.77,
"target": 3.31,
"change": 2.54
},
"qed": {
"source": 0.34,
"target": 0.41,
"change": 0.07
},
"drd2": {
"source": 0.01,
"target": 0.34,
"change": 0.33
},
"bbbp": {
"source": 0.22,
"target": 0.86,
"change": 0.64
},
"mutagenicit... | 4 | train | seen | COc1ccc(C(=O)NCCc2ccc(OC3CCN(C)CC3)cc2-c2cccc(C(F)(F)F)c2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:d1af2cd5cf136f89 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(c1cnc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)s1)N(CCO)CCO </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized... | <SMILES> c1ccc(C2CCc3cc(Oc4ncc(CN5C6CCC5CC6)s4)ccc3O2)cc1 </SMILES> | {"source_smiles": "O=C(c1cnc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)s1)N(CCO)CCO", "properties": {"plogp": {"source": 0.72, "target": 1.77, "change": 1.05}, "qed": {"source": 0.56, "target": 0.5, "change": -0.06}, "drd2": {"source": 0.0, "target": 0.68, "change": 0.68}, "bbbp": {"source": 0.37, "target": 0.93, "change": 0.56}, "m... | bbbp+drd2+plogp | O=C(c1cnc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)s1)N(CCO)CCO | c1ccc(C2CCc3cc(Oc4ncc(CN5C6CCC5CC6)s4)ccc3O2)cc1 | {
"plogp": {
"source": 0.72,
"target": 1.77,
"change": 1.05
},
"qed": {
"source": 0.56,
"target": 0.5,
"change": -0.06
},
"drd2": {
"source": 0,
"target": 0.68,
"change": 0.68
},
"bbbp": {
"source": 0.37,
"target": 0.93,
"change": 0.56
},
"mutagenicity":... | 2 | train | seen | c1ccc(C2CCc3cc(Oc4ncc(CN5C6CCC5CC6)s4)ccc3O2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:6c19086464e87896 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1nc2cc(OCC(O)CN3CCN(CC(=O)Nc4ccc(C(N)=O)cc4)CC3)ccc2s1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pen... | <SMILES> Cc1nc2cc(OCC(O)CN3CCN(CC(=O)Nc4ccccc4-c4ccccc4)CC3)ccc2s1 </SMILES> | {"source_smiles": "Cc1nc2cc(OCC(O)CN3CCN(CC(=O)Nc4ccc(C(N)=O)cc4)CC3)ccc2s1", "properties": {"plogp": {"source": -0.03, "target": 1.76, "change": 1.79}, "qed": {"source": 0.42, "target": 0.35, "change": -0.07}, "drd2": {"source": 0.0, "target": 0.29, "change": 0.29}, "bbbp": {"source": 0.28, "target": 0.54, "change": 0... | bbbp+drd2+plogp | Cc1nc2cc(OCC(O)CN3CCN(CC(=O)Nc4ccc(C(N)=O)cc4)CC3)ccc2s1 | Cc1nc2cc(OCC(O)CN3CCN(CC(=O)Nc4ccccc4-c4ccccc4)CC3)ccc2s1 | {
"plogp": {
"source": -0.03,
"target": 1.76,
"change": 1.79
},
"qed": {
"source": 0.42,
"target": 0.35,
"change": -0.07
},
"drd2": {
"source": 0,
"target": 0.29,
"change": 0.29
},
"bbbp": {
"source": 0.28,
"target": 0.54,
"change": 0.26
},
"mutagenicity... | 5 | train | seen | Cc1nc2cc(OCC(O)CN3CCN(CC(=O)Nc4ccccc4-c4ccccc4)CC3)ccc2s1 | bbbp+drd2+plogp |
mumoinstruct:train:f49d452aa41ba9e0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)S(=O)(=O)c1ccc2c(C(=O)NCC(O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partit... | <SMILES> O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c2ccccc12 </SMILES> | {"source_smiles": "CN(C)S(=O)(=O)c1ccc2c(C(=O)NCC(O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1", "properties": {"plogp": {"source": 0.17, "target": 1.62, "change": 1.45}, "qed": {"source": 0.35, "target": 0.49, "change": 0.14}, "drd2": {"source": 0.26, "target": 0.92, "change": 0.66}, "bbbp": {"source": 0.21, "target"... | bbbp+drd2+plogp | CN(C)S(=O)(=O)c1ccc2c(C(=O)NCC(O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1 | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c2ccccc12 | {
"plogp": {
"source": 0.17,
"target": 1.62,
"change": 1.45
},
"qed": {
"source": 0.35,
"target": 0.49,
"change": 0.14
},
"drd2": {
"source": 0.26,
"target": 0.92,
"change": 0.66
},
"bbbp": {
"source": 0.21,
"target": 0.74,
"change": 0.53
},
"mutagenicit... | 1 | train | seen | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c2ccccc12 | bbbp+drd2+plogp |
mumoinstruct:train:820cac9ce6d2c8fb | 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(C)C3)cc21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)... | <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)cc21", "properties": {"plogp": {"source": -0.32, "target": 1.67, "change": 1.99}, "qed": {"source": 0.89, "target": 0.7, "change": -0.19}, "drd2": {"source": 0.01, "target": 0.68, "change": 0.67}, "bbbp": {"source": 0.27, "target": 0.56, "change": 0.29}, "mutag... | bbbp+drd2+plogp | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)cc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | {
"plogp": {
"source": -0.32,
"target": 1.67,
"change": 1.99
},
"qed": {
"source": 0.89,
"target": 0.7,
"change": -0.19
},
"drd2": {
"source": 0.01,
"target": 0.68,
"change": 0.67
},
"bbbp": {
"source": 0.27,
"target": 0.56,
"change": 0.29
},
"mutagenici... | 2 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | bbbp+drd2+plogp |
mumoinstruct:train:0803dd29c808a815 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCC(=O)N1CCN(c2ccc(N3CC(Cn4ccnn4)OC3=O)cc2F)CC1)c1ccco1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (... | <SMILES> Nc1cccc(CN2CCN(c3ccc(N4CC(Cn5ccnn5)OC4=O)cc3F)CC2)c1 </SMILES> | {"source_smiles": "O=C(NCC(=O)N1CCN(c2ccc(N3CC(Cn4ccnn4)OC3=O)cc2F)CC1)c1ccco1", "properties": {"plogp": {"source": -0.99, "target": 0.04, "change": 1.03}, "qed": {"source": 0.51, "target": 0.58, "change": 0.07}, "drd2": {"source": 0.0, "target": 0.45, "change": 0.45}, "bbbp": {"source": 0.31, "target": 0.62, "change":... | bbbp+drd2+plogp | O=C(NCC(=O)N1CCN(c2ccc(N3CC(Cn4ccnn4)OC3=O)cc2F)CC1)c1ccco1 | Nc1cccc(CN2CCN(c3ccc(N4CC(Cn5ccnn5)OC4=O)cc3F)CC2)c1 | {
"plogp": {
"source": -0.99,
"target": 0.04,
"change": 1.03
},
"qed": {
"source": 0.51,
"target": 0.58,
"change": 0.07
},
"drd2": {
"source": 0,
"target": 0.45,
"change": 0.45
},
"bbbp": {
"source": 0.31,
"target": 0.62,
"change": 0.31
},
"mutagenicity"... | 2 | train | seen | Nc1cccc(CN2CCN(c3ccc(N4CC(Cn5ccnn5)OC4=O)cc3F)CC2)c1 | bbbp+drd2+plogp |
mumoinstruct:train:708f30ac4e50e10c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)CC(O)C(=O)N1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffic... | <SMILES> CN1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 </SMILES> | {"source_smiles": "CS(=O)(=O)CC(O)C(=O)N1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1", "properties": {"plogp": {"source": -1.78, "target": 0.04, "change": 1.82}, "qed": {"source": 0.54, "target": 0.78, "change": 0.24}, "drd2": {"source": 0.01, "target": 0.55, "change": 0.54}, "bbbp": {"source": 0.68, "target": 0.97, "c... | bbbp+drd2+plogp | CS(=O)(=O)CC(O)C(=O)N1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 | CN1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 | {
"plogp": {
"source": -1.78,
"target": 0.04,
"change": 1.82
},
"qed": {
"source": 0.54,
"target": 0.78,
"change": 0.24
},
"drd2": {
"source": 0.01,
"target": 0.55,
"change": 0.54
},
"bbbp": {
"source": 0.68,
"target": 0.97,
"change": 0.29
},
"mutagenici... | 4 | train | seen | CN1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:1ef266b79d44186c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> c1ccc2c(c1)CCC(CNCCCNC1=NCCN1)O2 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your respon... | <SMILES> c1ccc(NCCCNCC2CCc3ccccc3O2)nc1 </SMILES> | {"source_smiles": "c1ccc2c(c1)CCC(CNCCCNC1=NCCN1)O2", "properties": {"plogp": {"source": -0.97, "target": 0.9, "change": 1.87}, "qed": {"source": 0.68, "target": 0.77, "change": 0.09}, "drd2": {"source": 0.07, "target": 0.86, "change": 0.79}, "bbbp": {"source": 0.73, "target": 0.97, "change": 0.24}, "mutagenicity": {"s... | bbbp+drd2+plogp | c1ccc2c(c1)CCC(CNCCCNC1=NCCN1)O2 | c1ccc(NCCCNCC2CCc3ccccc3O2)nc1 | {
"plogp": {
"source": -0.97,
"target": 0.9,
"change": 1.87
},
"qed": {
"source": 0.68,
"target": 0.77,
"change": 0.09
},
"drd2": {
"source": 0.07,
"target": 0.86,
"change": 0.79
},
"bbbp": {
"source": 0.73,
"target": 0.97,
"change": 0.24
},
"mutagenicit... | 0 | train | seen | c1ccc(NCCCNCC2CCc3ccccc3O2)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:4ffb638195378962 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#Cc1cc(CO)c(Cl)c(Nc2nc(NC3CC3)c3ncc(C#N)n3n2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized l... | <SMILES> N#Cc1cc(Nc2nc(NC3CC3)c3ncc(C#N)n3n2)c(Cl)c(C2CCN(CCC(F)(F)F)CC2)c1 </SMILES> | {"source_smiles": "N#Cc1cc(CO)c(Cl)c(Nc2nc(NC3CC3)c3ncc(C#N)n3n2)c1", "properties": {"plogp": {"source": -0.14, "target": 1.52, "change": 1.66}, "qed": {"source": 0.61, "target": 0.44, "change": -0.17}, "drd2": {"source": 0.01, "target": 0.46, "change": 0.45}, "bbbp": {"source": 0.3, "target": 0.79, "change": 0.49}, "m... | bbbp+drd2+plogp | N#Cc1cc(CO)c(Cl)c(Nc2nc(NC3CC3)c3ncc(C#N)n3n2)c1 | N#Cc1cc(Nc2nc(NC3CC3)c3ncc(C#N)n3n2)c(Cl)c(C2CCN(CCC(F)(F)F)CC2)c1 | {
"plogp": {
"source": -0.14,
"target": 1.52,
"change": 1.66
},
"qed": {
"source": 0.61,
"target": 0.44,
"change": -0.17
},
"drd2": {
"source": 0.01,
"target": 0.46,
"change": 0.45
},
"bbbp": {
"source": 0.3,
"target": 0.79,
"change": 0.49
},
"mutagenici... | 2 | train | seen | N#Cc1cc(Nc2nc(NC3CC3)c3ncc(C#N)n3n2)c(Cl)c(C2CCN(CCC(F)(F)F)CC2)c1 | bbbp+drd2+plogp |
mumoinstruct:train:8ec9fe65a68a6f5c | 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)N3CCN(CC4CC4)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": 1.43, "change": 1.38}, "qed": {"source": 0.46, "target": 0.53, "change": 0.07}, "drd2": {"source": 0.02, "target": 0.57, "change": 0.55}, "bbbp": {"source": 0.44, "target": 0.81, "chan... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC[S+]([O-])CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": 0.05,
"target": 1.43,
"change": 1.38
},
"qed": {
"source": 0.46,
"target": 0.53,
"change": 0.07
},
"drd2": {
"source": 0.02,
"target": 0.57,
"change": 0.55
},
"bbbp": {
"source": 0.44,
"target": 0.81,
"change": 0.37
},
"mutagenicit... | 0 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:d1b6e4153a06fcf1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1nc(OC)nc(N2CCN(c3ccc(N4CC(CNC(C)=O)OC4=O)cc3F)CC2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pen... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "COc1nc(OC)nc(N2CCN(c3ccc(N4CC(CNC(C)=O)OC4=O)cc3F)CC2)n1", "properties": {"plogp": {"source": -1.11, "target": 0.58, "change": 1.69}, "qed": {"source": 0.62, "target": 0.66, "change": 0.04}, "drd2": {"source": 0.01, "target": 0.51, "change": 0.5}, "bbbp": {"source": 0.38, "target": 0.71, "change": 0.... | bbbp+drd2+plogp | COc1nc(OC)nc(N2CCN(c3ccc(N4CC(CNC(C)=O)OC4=O)cc3F)CC2)n1 | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.11,
"target": 0.58,
"change": 1.69
},
"qed": {
"source": 0.62,
"target": 0.66,
"change": 0.04
},
"drd2": {
"source": 0.01,
"target": 0.51,
"change": 0.5
},
"bbbp": {
"source": 0.38,
"target": 0.71,
"change": 0.33
},
"mutagenicit... | 0 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 | bbbp+drd2+plogp |
mumoinstruct:train:c907c3f9aaf39ca5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCCS(=O)(=O)Nc1ccc(NCC(=O)N(C)C(CN2CCC(O)C2)c2ccccc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pen... | <SMILES> CN(C(=O)CNc1ccc(Cl)c(Cl)c1)C(CN1CCC(O)C1)c1ccccc1 </SMILES> | {"source_smiles": "CCCS(=O)(=O)Nc1ccc(NCC(=O)N(C)C(CN2CCC(O)C2)c2ccccc2)cc1", "properties": {"plogp": {"source": 0.02, "target": 1.05, "change": 1.03}, "qed": {"source": 0.46, "target": 0.72, "change": 0.26}, "drd2": {"source": 0.01, "target": 0.39, "change": 0.38}, "bbbp": {"source": 0.28, "target": 0.8, "change": 0.5... | bbbp+drd2+plogp | CCCS(=O)(=O)Nc1ccc(NCC(=O)N(C)C(CN2CCC(O)C2)c2ccccc2)cc1 | CN(C(=O)CNc1ccc(Cl)c(Cl)c1)C(CN1CCC(O)C1)c1ccccc1 | {
"plogp": {
"source": 0.02,
"target": 1.05,
"change": 1.03
},
"qed": {
"source": 0.46,
"target": 0.72,
"change": 0.26
},
"drd2": {
"source": 0.01,
"target": 0.39,
"change": 0.38
},
"bbbp": {
"source": 0.28,
"target": 0.8,
"change": 0.52
},
"mutagenicity... | 1 | train | seen | CN(C(=O)CNc1ccc(Cl)c(Cl)c1)C(CN1CCC(O)C1)c1ccccc1 | 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)c1ccncc1Cl </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -19.76, "change": 1.84}, "qed": {"source": 0.34, "target": 0.62, "change": 0.28}, "drd2": {"source": 0.06, "target": 0.84, "change": 0.78}, "bbbp": {"source": 0.52, "target": 0.79, "cha... | bbbp+drd2+plogp | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccncc1Cl | {
"plogp": {
"source": -21.6,
"target": -19.76,
"change": 1.84
},
"qed": {
"source": 0.34,
"target": 0.62,
"change": 0.28
},
"drd2": {
"source": 0.06,
"target": 0.84,
"change": 0.78
},
"bbbp": {
"source": 0.52,
"target": 0.79,
"change": 0.27
},
"mutageni... | 4 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccncc1Cl | bbbp+drd2+plogp |
mumoinstruct:train:e5001841891edc78 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)CC(SCC(N)C(=O)O)C(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition c... | <SMILES> CC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "COC(=O)CC(SCC(N)C(=O)O)C(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -22.01, "target": -20.63, "change": 1.38}, "qed": {"source": 0.25, "target": 0.74, "change": 0.49}, "drd2": {"source": 0.02, "target": 0.43, "change": 0.41}, "bbbp": {"source": 0.5, "target": ... | bbbp+drd2+plogp | COC(=O)CC(SCC(N)C(=O)O)C(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | CC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -22.01,
"target": -20.63,
"change": 1.38
},
"qed": {
"source": 0.25,
"target": 0.74,
"change": 0.49
},
"drd2": {
"source": 0.02,
"target": 0.43,
"change": 0.41
},
"bbbp": {
"source": 0.5,
"target": 0.9,
"change": 0.4
},
"mutagenici... | 0 | train | seen | CC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | bbbp+drd2+plogp |
mumoinstruct:train:b48fc3d51eb58763 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OC(COc1ccc(F)cc1)CN1CCN(CC(O)COc2ccc(F)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized log... | <SMILES> OC(COc1ccc(F)cc1)CN1CCN(Cc2cccc(Cl)c2)CC1 </SMILES> | {"source_smiles": "OC(COc1ccc(F)cc1)CN1CCN(CC(O)COc2ccc(F)cc2)CC1", "properties": {"plogp": {"source": -0.01, "target": 1.43, "change": 1.44}, "qed": {"source": 0.61, "target": 0.8, "change": 0.19}, "drd2": {"source": 0.04, "target": 0.27, "change": 0.23}, "bbbp": {"source": 0.72, "target": 0.93, "change": 0.21}, "muta... | bbbp+drd2+plogp | OC(COc1ccc(F)cc1)CN1CCN(CC(O)COc2ccc(F)cc2)CC1 | OC(COc1ccc(F)cc1)CN1CCN(Cc2cccc(Cl)c2)CC1 | {
"plogp": {
"source": -0.01,
"target": 1.43,
"change": 1.44
},
"qed": {
"source": 0.61,
"target": 0.8,
"change": 0.19
},
"drd2": {
"source": 0.04,
"target": 0.27,
"change": 0.23
},
"bbbp": {
"source": 0.72,
"target": 0.93,
"change": 0.21
},
"mutagenicit... | 4 | train | seen | OC(COc1ccc(F)cc1)CN1CCN(Cc2cccc(Cl)c2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:8ccd7f7f2780bf58 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C(=NC)NC#N)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffic... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCN(C(=NC)NC#N)CC3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.33, "target": 1.15, "change": 1.48}, "qed": {"source": 0.18, "target": 0.57, "change": 0.39}, "drd2": {"source": 0.02, "target": 0.46, "change": 0.44}, "bbbp": {"source": 0.15, "target": 0.84, "c... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CCN(C(=NC)NC#N)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.33,
"target": 1.15,
"change": 1.48
},
"qed": {
"source": 0.18,
"target": 0.57,
"change": 0.39
},
"drd2": {
"source": 0.02,
"target": 0.46,
"change": 0.44
},
"bbbp": {
"source": 0.15,
"target": 0.84,
"change": 0.69
},
"mutagenici... | 1 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:dcf88bb9f0e4fac9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-w... | <SMILES> Cc1c(CC(C)C)[nH]c2c1CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 </SMILES> | {"source_smiles": "NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -29.03, "target": -19.21, "change": 9.82}, "qed": {"source": 0.25, "target": 0.68, "change": 0.43}, "drd2": {"source": 0.03, "target": 0.55, "change": 0.52}, "bbbp": {"source":... | bbbp+drd2+plogp | NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Cc1c(CC(C)C)[nH]c2c1CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | {
"plogp": {
"source": -29.03,
"target": -19.21,
"change": 9.82
},
"qed": {
"source": 0.25,
"target": 0.68,
"change": 0.43
},
"drd2": {
"source": 0.03,
"target": 0.55,
"change": 0.52
},
"bbbp": {
"source": 0.62,
"target": 0.97,
"change": 0.35
},
"mutagen... | 4 | train | seen | Cc1c(CC(C)C)[nH]c2c1CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | bbbp+drd2+plogp |
mumoinstruct:train:4445082ed2a2685f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(=NC(CO)CO)c1c(O)nsc1Nc1ccc(Oc2cc(Cl)ccc2Cl)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized ... | <SMILES> CN1CCN(CCCN=C(N)c2c(O)nsc2Nc2ccc(Oc3cc(Cl)ccc3Cl)cc2)CC1 </SMILES> | {"source_smiles": "NC(=NC(CO)CO)c1c(O)nsc1Nc1ccc(Oc2cc(Cl)ccc2Cl)cc1", "properties": {"plogp": {"source": 1.04, "target": 2.14, "change": 1.1}, "qed": {"source": 0.25, "target": 0.2, "change": -0.05}, "drd2": {"source": 0.01, "target": 0.74, "change": 0.73}, "bbbp": {"source": 0.39, "target": 0.78, "change": 0.39}, "mu... | bbbp+drd2+plogp | NC(=NC(CO)CO)c1c(O)nsc1Nc1ccc(Oc2cc(Cl)ccc2Cl)cc1 | CN1CCN(CCCN=C(N)c2c(O)nsc2Nc2ccc(Oc3cc(Cl)ccc3Cl)cc2)CC1 | {
"plogp": {
"source": 1.04,
"target": 2.14,
"change": 1.1
},
"qed": {
"source": 0.25,
"target": 0.2,
"change": -0.05
},
"drd2": {
"source": 0.01,
"target": 0.74,
"change": 0.73
},
"bbbp": {
"source": 0.39,
"target": 0.78,
"change": 0.39
},
"mutagenicity... | 2 | train | seen | CN1CCN(CCCN=C(N)c2c(O)nsc2Nc2ccc(Oc3cc(Cl)ccc3Cl)cc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:b2f0aa863e2006f4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OCCN=Cc1cc(Cl)ccc1O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your response should onl... | <SMILES> CN(CCCN=Cc1cc(Cl)ccc1O)CCCN=Cc1cc(Cl)ccc1O </SMILES> | {"source_smiles": "OCCN=Cc1cc(Cl)ccc1O", "properties": {"plogp": {"source": 0.08, "target": 1.89, "change": 1.81}, "qed": {"source": 0.72, "target": 0.43, "change": -0.29}, "drd2": {"source": 0.0, "target": 0.22, "change": 0.22}, "bbbp": {"source": 0.4, "target": 0.65, "change": 0.25}, "mutagenicity": {"source": 0.1, "... | bbbp+drd2+plogp | OCCN=Cc1cc(Cl)ccc1O | CN(CCCN=Cc1cc(Cl)ccc1O)CCCN=Cc1cc(Cl)ccc1O | {
"plogp": {
"source": 0.08,
"target": 1.89,
"change": 1.81
},
"qed": {
"source": 0.72,
"target": 0.43,
"change": -0.29
},
"drd2": {
"source": 0,
"target": 0.22,
"change": 0.22
},
"bbbp": {
"source": 0.4,
"target": 0.65,
"change": 0.25
},
"mutagenicity":... | 4 | train | seen | CN(CCCN=Cc1cc(Cl)ccc1O)CCCN=Cc1cc(Cl)ccc1O | bbbp+drd2+plogp |
mumoinstruct:train:115e1dc7c8ca26ae | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CC1CC(O)CO1)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penaliz... | <SMILES> O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)C1CC1(F)F </SMILES> | {"source_smiles": "O=C(CC1CC(O)CO1)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1", "properties": {"plogp": {"source": -1.02, "target": 0.16, "change": 1.18}, "qed": {"source": 0.64, "target": 0.75, "change": 0.11}, "drd2": {"source": 0.28, "target": 0.91, "change": 0.63}, "bbbp": {"source": 0.76, "target": 0.97, "change": 0.21}... | bbbp+drd2+plogp | O=C(CC1CC(O)CO1)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)C1CC1(F)F | {
"plogp": {
"source": -1.02,
"target": 0.16,
"change": 1.18
},
"qed": {
"source": 0.64,
"target": 0.75,
"change": 0.11
},
"drd2": {
"source": 0.28,
"target": 0.91,
"change": 0.63
},
"bbbp": {
"source": 0.76,
"target": 0.97,
"change": 0.21
},
"mutagenici... | 1 | train | seen | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)C1CC1(F)F | 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(c5cccc(F)c5F)C4)CC3C(=O)O)c2c1 </SMILES> | {"source_smiles": "COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccn[nH]5)C4)CC3C(=O)O)c2c1", "properties": {"plogp": {"source": 0.09, "target": 1.36, "change": 1.27}, "qed": {"source": 0.47, "target": 0.43, "change": -0.04}, "drd2": {"source": 0.29, "target": 0.71, "change": 0.42}, "bbbp": {"source": 0.62, "target": 0.94, "change":... | bbbp+drd2+plogp | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccn[nH]5)C4)CC3C(=O)O)c2c1 | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5cccc(F)c5F)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": 0.71,
"change": 0.42
},
"bbbp": {
"source": 0.62,
"target": 0.94,
"change": 0.32
},
"mutagenici... | 2 | train | seen | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5cccc(F)c5F)C4)CC3C(=O)O)c2c1 | bbbp+drd2+plogp |
mumoinstruct:train:e3c479adbea16d1b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC(C)N1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized l... | <SMILES> CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 </SMILES> | {"source_smiles": "CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC(C)N1", "properties": {"plogp": {"source": -0.3, "target": 0.9, "change": 1.2}, "qed": {"source": 0.88, "target": 0.91, "change": 0.03}, "drd2": {"source": 0.02, "target": 0.24, "change": 0.22}, "bbbp": {"source": 0.34, "target": 0.55, "change": 0.21}, "muta... | bbbp+drd2+plogp | CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC(C)N1 | CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | {
"plogp": {
"source": -0.3,
"target": 0.9,
"change": 1.2
},
"qed": {
"source": 0.88,
"target": 0.91,
"change": 0.03
},
"drd2": {
"source": 0.02,
"target": 0.24,
"change": 0.22
},
"bbbp": {
"source": 0.34,
"target": 0.55,
"change": 0.21
},
"mutagenicity"... | 5 | train | seen | CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:d1607077f772de2a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-wate... | <SMILES> O=C1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4", "properties": {"plogp": {"source": -28.81, "target": -20.39, "change": 8.42}, "qed": {"source": 0.26, "target": 0.85, "change": 0.59}, "drd2": {"source": 0.04, "target": 0.65, "change": 0.61}, "bbbp": {"source": 0.... | bbbp+drd2+plogp | Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 | O=C1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -28.81,
"target": -20.39,
"change": 8.42
},
"qed": {
"source": 0.26,
"target": 0.85,
"change": 0.59
},
"drd2": {
"source": 0.04,
"target": 0.65,
"change": 0.61
},
"bbbp": {
"source": 0.57,
"target": 0.98,
"change": 0.41
},
"mutagen... | 0 | train | seen | O=C1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | bbbp+drd2+plogp |
mumoinstruct:train:431c1b89f0870fb9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(C(=O)CNCCO)CC3)cc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penaliz... | <SMILES> COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(C)CC3)cc12 </SMILES> | {"source_smiles": "COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(C(=O)CNCCO)CC3)cc12", "properties": {"plogp": {"source": 0.76, "target": 2.06, "change": 1.3}, "qed": {"source": 0.51, "target": 0.78, "change": 0.27}, "drd2": {"source": 0.3, "target": 0.93, "change": 0.63}, "bbbp": {"source": 0.6, "target": 0.99, "change": 0.39}, "m... | bbbp+drd2+plogp | COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(C(=O)CNCCO)CC3)cc12 | COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(C)CC3)cc12 | {
"plogp": {
"source": 0.76,
"target": 2.06,
"change": 1.3
},
"qed": {
"source": 0.51,
"target": 0.78,
"change": 0.27
},
"drd2": {
"source": 0.3,
"target": 0.93,
"change": 0.63
},
"bbbp": {
"source": 0.6,
"target": 0.99,
"change": 0.39
},
"mutagenicity":... | 4 | train | seen | COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(C)CC3)cc12 | bbbp+drd2+plogp |
mumoinstruct:train:9a4ec01425130e21 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CCc1ccccc1)c1cc(F)ccc1OCC(O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffic... | <SMILES> O=C(CCc1ccc(F)cc1)c1ccccc1OCC(O)CN1CCN(c2ccc(Cl)c(Cl)c2)CC1 </SMILES> | {"source_smiles": "O=C(CCc1ccccc1)c1cc(F)ccc1OCC(O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1", "properties": {"plogp": {"source": 1.66, "target": 2.69, "change": 1.03}, "qed": {"source": 0.24, "target": 0.35, "change": 0.11}, "drd2": {"source": 0.38, "target": 0.95, "change": 0.57}, "bbbp": {"source": 0.36, "target": 0.66, "ch... | bbbp+drd2+plogp | O=C(CCc1ccccc1)c1cc(F)ccc1OCC(O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 | O=C(CCc1ccc(F)cc1)c1ccccc1OCC(O)CN1CCN(c2ccc(Cl)c(Cl)c2)CC1 | {
"plogp": {
"source": 1.66,
"target": 2.69,
"change": 1.03
},
"qed": {
"source": 0.24,
"target": 0.35,
"change": 0.11
},
"drd2": {
"source": 0.38,
"target": 0.95,
"change": 0.57
},
"bbbp": {
"source": 0.36,
"target": 0.66,
"change": 0.3
},
"mutagenicity... | 4 | train | seen | O=C(CCc1ccc(F)cc1)c1ccccc1OCC(O)CN1CCN(c2ccc(Cl)c(Cl)c2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:68bb39350eb78ca0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CC4(CNC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (p... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCN(C)CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CC4(CNC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.55, "target": 0.71, "change": 1.26}, "qed": {"source": 0.6, "target": 0.52, "change": -0.08}, "drd2": {"source": 0.06, "target": 0.39, "change": 0.33}, "bbbp": {"source": 0.43, "target": 0.72, "change":... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC4(CNC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCN(C)CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.55,
"target": 0.71,
"change": 1.26
},
"qed": {
"source": 0.6,
"target": 0.52,
"change": -0.08
},
"drd2": {
"source": 0.06,
"target": 0.39,
"change": 0.33
},
"bbbp": {
"source": 0.43,
"target": 0.72,
"change": 0.29
},
"mutagenici... | 2 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCN(C)CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:df83ca58261a9302 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CC4CCNC4C3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pe... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CC4CCNC4C3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.52, "target": 1.06, "change": 1.58}, "qed": {"source": 0.59, "target": 0.56, "change": -0.03}, "drd2": {"source": 0.06, "target": 0.57, "change": 0.51}, "bbbp": {"source": 0.57, "target": 0.86, "change":... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC4CCNC4C3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.52,
"target": 1.06,
"change": 1.58
},
"qed": {
"source": 0.59,
"target": 0.56,
"change": -0.03
},
"drd2": {
"source": 0.06,
"target": 0.57,
"change": 0.51
},
"bbbp": {
"source": 0.57,
"target": 0.86,
"change": 0.29
},
"mutagenic... | 0 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:d663f246bdd1aeda | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)CC(SCC(N)C(=O)O)C(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition c... | <SMILES> O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccccc1 </SMILES> | {"source_smiles": "COC(=O)CC(SCC(N)C(=O)O)C(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -22.01, "target": -19.51, "change": 2.5}, "qed": {"source": 0.25, "target": 0.67, "change": 0.42}, "drd2": {"source": 0.02, "target": 0.67, "change": 0.65}, "bbbp": {"source": 0.5, "target": 0... | bbbp+drd2+plogp | COC(=O)CC(SCC(N)C(=O)O)C(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccccc1 | {
"plogp": {
"source": -22.01,
"target": -19.51,
"change": 2.5
},
"qed": {
"source": 0.25,
"target": 0.67,
"change": 0.42
},
"drd2": {
"source": 0.02,
"target": 0.67,
"change": 0.65
},
"bbbp": {
"source": 0.5,
"target": 0.82,
"change": 0.32
},
"mutagenic... | 5 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccccc1 | bbbp+drd2+plogp |
mumoinstruct:train:6e0c9aabe82dda19 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1nc2cc(-n3ncc(C(=O)c4cc5cc(C(=O)O)ccc5[nH]4)c3N)ccc2[nH]1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (... | <SMILES> Cc1nc2cc(-n3ncc(C(=O)c4cc5cc(C6CCN(C(C)C)CC6)ccc5[nH]4)c3N)ccc2[nH]1 </SMILES> | {"source_smiles": "Cc1nc2cc(-n3ncc(C(=O)c4cc5cc(C(=O)O)ccc5[nH]4)c3N)ccc2[nH]1", "properties": {"plogp": {"source": 1.0, "target": 2.06, "change": 1.06}, "qed": {"source": 0.34, "target": 0.31, "change": -0.03}, "drd2": {"source": 0.01, "target": 0.23, "change": 0.22}, "bbbp": {"source": 0.08, "target": 0.52, "change":... | bbbp+drd2+plogp | Cc1nc2cc(-n3ncc(C(=O)c4cc5cc(C(=O)O)ccc5[nH]4)c3N)ccc2[nH]1 | Cc1nc2cc(-n3ncc(C(=O)c4cc5cc(C6CCN(C(C)C)CC6)ccc5[nH]4)c3N)ccc2[nH]1 | {
"plogp": {
"source": 1,
"target": 2.06,
"change": 1.06
},
"qed": {
"source": 0.34,
"target": 0.31,
"change": -0.03
},
"drd2": {
"source": 0.01,
"target": 0.23,
"change": 0.22
},
"bbbp": {
"source": 0.08,
"target": 0.52,
"change": 0.44
},
"mutagenicity"... | 0 | train | seen | Cc1nc2cc(-n3ncc(C(=O)c4cc5cc(C6CCN(C(C)C)CC6)ccc5[nH]4)c3N)ccc2[nH]1 | bbbp+drd2+plogp |
mumoinstruct:train:fe7f9c087229a2ba | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CC[S+]([O-])CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficien... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CC[S+]([O-])CC3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.32, "target": 1.15, "change": 1.47}, "qed": {"source": 0.47, "target": 0.57, "change": 0.1}, "drd2": {"source": 0.02, "target": 0.46, "change": 0.44}, "bbbp": {"source": 0.49, "target": 0.84, "chang... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC[S+]([O-])CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.32,
"target": 1.15,
"change": 1.47
},
"qed": {
"source": 0.47,
"target": 0.57,
"change": 0.1
},
"drd2": {
"source": 0.02,
"target": 0.46,
"change": 0.44
},
"bbbp": {
"source": 0.49,
"target": 0.84,
"change": 0.35
},
"mutagenicit... | 2 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:26f9535942e3e214 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+]1CCN(C(=O)NC2CC3CCCc4cccc2c43)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
You... | <SMILES> O=C(NC1CC2CCCc3cccc1c32)N1CCN(CC(F)F)CC1 </SMILES> | {"source_smiles": "CC[NH+]1CCN(C(=O)NC2CC3CCCc4cccc2c43)CC1", "properties": {"plogp": {"source": -2.13, "target": 0.25, "change": 2.38}, "qed": {"source": 0.85, "target": 0.91, "change": 0.06}, "drd2": {"source": 0.08, "target": 0.82, "change": 0.74}, "bbbp": {"source": 0.75, "target": 0.99, "change": 0.24}, "mutagenic... | bbbp+drd2+plogp | CC[NH+]1CCN(C(=O)NC2CC3CCCc4cccc2c43)CC1 | O=C(NC1CC2CCCc3cccc1c32)N1CCN(CC(F)F)CC1 | {
"plogp": {
"source": -2.13,
"target": 0.25,
"change": 2.38
},
"qed": {
"source": 0.85,
"target": 0.91,
"change": 0.06
},
"drd2": {
"source": 0.08,
"target": 0.82,
"change": 0.74
},
"bbbp": {
"source": 0.75,
"target": 0.99,
"change": 0.24
},
"mutagenici... | 4 | train | seen | O=C(NC1CC2CCCc3cccc1c32)N1CCN(CC(F)F)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:2a3869db090b95e8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCCNCC3)c(F)cc2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
... | <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccccc4)CC3)c(F)cc2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cn(C2CC2)c2cc(N3CCCNCC3)c(F)cc2c1=O", "properties": {"plogp": {"source": -2.98, "target": 1.82, "change": 4.8}, "qed": {"source": 0.89, "target": 0.68, "change": -0.21}, "drd2": {"source": 0.09, "target": 0.96, "change": 0.87}, "bbbp": {"source": 0.36, "target": 0.64, "change": 0.28}, "mutage... | bbbp+drd2+plogp | O=C(O)c1cn(C2CC2)c2cc(N3CCCNCC3)c(F)cc2c1=O | O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccccc4)CC3)c(F)cc2c1=O | {
"plogp": {
"source": -2.98,
"target": 1.82,
"change": 4.8
},
"qed": {
"source": 0.89,
"target": 0.68,
"change": -0.21
},
"drd2": {
"source": 0.09,
"target": 0.96,
"change": 0.87
},
"bbbp": {
"source": 0.36,
"target": 0.64,
"change": 0.28
},
"mutagenici... | 0 | train | seen | O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccccc4)CC3)c(F)cc2c1=O | bbbp+drd2+plogp |
mumoinstruct:train:1de4921976dd4c05 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cnc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partit... | <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccccc5)CC4)cccc3[nH]2)cc1 </SMILES> | {"source_smiles": "CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cnc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1", "properties": {"plogp": {"source": 1.39, "target": 3.58, "change": 2.19}, "qed": {"source": 0.32, "target": 0.45, "change": 0.13}, "drd2": {"source": 0.17, "target": 0.98, "change": 0.81}, "bbbp": {"source": 0.51, "target"... | bbbp+drd2+plogp | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cnc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1 | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccccc5)CC4)cccc3[nH]2)cc1 | {
"plogp": {
"source": 1.39,
"target": 3.58,
"change": 2.19
},
"qed": {
"source": 0.32,
"target": 0.45,
"change": 0.13
},
"drd2": {
"source": 0.17,
"target": 0.98,
"change": 0.81
},
"bbbp": {
"source": 0.51,
"target": 0.92,
"change": 0.41
},
"mutagenicit... | 4 | train | seen | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccccc5)CC4)cccc3[nH]2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:5fae9083efd29ed7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1ccc(C#CC2(O)CN3CCC2CC3)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your resp... | <SMILES> O=S(=O)(c1ccc(Br)cc1)c1ccc(C#CC2(O)CN3CCC2CC3)cc1 </SMILES> | {"source_smiles": "O=C(O)c1ccc(C#CC2(O)CN3CCC2CC3)cc1", "properties": {"plogp": {"source": -1.56, "target": -0.27, "change": 1.29}, "qed": {"source": 0.75, "target": 0.72, "change": -0.03}, "drd2": {"source": 0.02, "target": 0.58, "change": 0.56}, "bbbp": {"source": 0.49, "target": 0.74, "change": 0.25}, "mutagenicity"... | bbbp+drd2+plogp | O=C(O)c1ccc(C#CC2(O)CN3CCC2CC3)cc1 | O=S(=O)(c1ccc(Br)cc1)c1ccc(C#CC2(O)CN3CCC2CC3)cc1 | {
"plogp": {
"source": -1.56,
"target": -0.27,
"change": 1.29
},
"qed": {
"source": 0.75,
"target": 0.72,
"change": -0.03
},
"drd2": {
"source": 0.02,
"target": 0.58,
"change": 0.56
},
"bbbp": {
"source": 0.49,
"target": 0.74,
"change": 0.25
},
"mutageni... | 4 | train | seen | O=S(=O)(c1ccc(Br)cc1)c1ccc(C#CC2(O)CN3CCC2CC3)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:05ffa4bd9fd0573e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc2c(c1)C(NC1CC[NH+](C3CCCCC3O)CC1)CCCO2 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)... | <SMILES> Cc1ccc2c(c1)C(NC1CCN(C)CC1)CCCO2 </SMILES> | {"source_smiles": "Cc1ccc2c(c1)C(NC1CC[NH+](C3CCCCC3O)CC1)CCCO2", "properties": {"plogp": {"source": -5.24, "target": -2.61, "change": 2.63}, "qed": {"source": 0.77, "target": 0.9, "change": 0.13}, "drd2": {"source": 0.03, "target": 0.47, "change": 0.44}, "bbbp": {"source": 0.49, "target": 0.99, "change": 0.5}, "mutage... | bbbp+drd2+plogp | Cc1ccc2c(c1)C(NC1CC[NH+](C3CCCCC3O)CC1)CCCO2 | Cc1ccc2c(c1)C(NC1CCN(C)CC1)CCCO2 | {
"plogp": {
"source": -5.24,
"target": -2.61,
"change": 2.63
},
"qed": {
"source": 0.77,
"target": 0.9,
"change": 0.13
},
"drd2": {
"source": 0.03,
"target": 0.47,
"change": 0.44
},
"bbbp": {
"source": 0.49,
"target": 0.99,
"change": 0.5
},
"mutagenicit... | 2 | train | seen | Cc1ccc2c(c1)C(NC1CCN(C)CC1)CCCO2 | bbbp+drd2+plogp |
mumoinstruct:train:80eebd47788242da | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)c1ccccc1Sc1ccc(-c2ccnc(N3CC(O)CC3C(=O)O)c2)cc1C(F)(F)F </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (... | <SMILES> CC(C)c1ccccc1Sc1ccc(-c2ccnc(N3CCN(C)CC3)c2)cc1C(F)(F)F </SMILES> | {"source_smiles": "CC(C)c1ccccc1Sc1ccc(-c2ccnc(N3CC(O)CC3C(=O)O)c2)cc1C(F)(F)F", "properties": {"plogp": {"source": 2.15, "target": 3.78, "change": 1.63}, "qed": {"source": 0.43, "target": 0.41, "change": -0.02}, "drd2": {"source": 0.03, "target": 0.73, "change": 0.7}, "bbbp": {"source": 0.33, "target": 0.94, "change":... | bbbp+drd2+plogp | CC(C)c1ccccc1Sc1ccc(-c2ccnc(N3CC(O)CC3C(=O)O)c2)cc1C(F)(F)F | CC(C)c1ccccc1Sc1ccc(-c2ccnc(N3CCN(C)CC3)c2)cc1C(F)(F)F | {
"plogp": {
"source": 2.15,
"target": 3.78,
"change": 1.63
},
"qed": {
"source": 0.43,
"target": 0.41,
"change": -0.02
},
"drd2": {
"source": 0.03,
"target": 0.73,
"change": 0.7
},
"bbbp": {
"source": 0.33,
"target": 0.94,
"change": 0.61
},
"mutagenicit... | 4 | train | seen | CC(C)c1ccccc1Sc1ccc(-c2ccnc(N3CCN(C)CC3)c2)cc1C(F)(F)F | bbbp+drd2+plogp |
mumoinstruct:train:c32a0d4e63d7df2f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pen... | <SMILES> CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)cc2C)CC1 </SMILES> | {"source_smiles": "CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)cc2)CC1", "properties": {"plogp": {"source": -0.45, "target": 0.56, "change": 1.01}, "qed": {"source": 0.67, "target": 0.63, "change": -0.04}, "drd2": {"source": 0.18, "target": 0.46, "change": 0.28}, "bbbp": {"source": 0.46, "target": 0.86, "change": ... | bbbp+drd2+plogp | CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)cc2)CC1 | CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)cc2C)CC1 | {
"plogp": {
"source": -0.45,
"target": 0.56,
"change": 1.01
},
"qed": {
"source": 0.67,
"target": 0.63,
"change": -0.04
},
"drd2": {
"source": 0.18,
"target": 0.46,
"change": 0.28
},
"bbbp": {
"source": 0.46,
"target": 0.86,
"change": 0.4
},
"mutagenici... | 5 | train | seen | CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)cc2C)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:6fd234fd8d722766 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pena... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CCCN(C)C4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.82, "target": 0.33, "change": 1.15}, "qed": {"source": 0.61, "target": 0.5, "change": -0.11}, "drd2": {"source": 0.01, "target": 0.42, "change": 0.41}, "bbbp": {"source": 0.44, "target": 0.78, "change": 0.... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CCCN(C)C4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.82,
"target": 0.33,
"change": 1.15
},
"qed": {
"source": 0.61,
"target": 0.5,
"change": -0.11
},
"drd2": {
"source": 0.01,
"target": 0.42,
"change": 0.41
},
"bbbp": {
"source": 0.44,
"target": 0.78,
"change": 0.34
},
"mutagenici... | 5 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CCCN(C)C4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:ee5479dfe8b330fa | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(CO)o4)CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pen... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4cc(-c5ccc(F)cc5)no4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(CO)o4)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -0.33, "target": 0.82, "change": 1.15}, "qed": {"source": 0.67, "target": 0.52, "change": -0.15}, "drd2": {"source": 0.18, "target": 0.48, "change": 0.3}, "bbbp": {"source": 0.24, "target": 0.51, "change": 0... | bbbp+drd2+plogp | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(CO)o4)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4cc(-c5ccc(F)cc5)no4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -0.33,
"target": 0.82,
"change": 1.15
},
"qed": {
"source": 0.67,
"target": 0.52,
"change": -0.15
},
"drd2": {
"source": 0.18,
"target": 0.48,
"change": 0.3
},
"bbbp": {
"source": 0.24,
"target": 0.51,
"change": 0.27
},
"mutagenici... | 4 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4cc(-c5ccc(F)cc5)no4)CC3)c(F)c2)C(=O)O1 | bbbp+drd2+plogp |
mumoinstruct:train:18fcb3450dfa144c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)N1CCN(CC(O)CN2CCC(NC(=O)c3cccc4[nH]cnc34)CC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (p... | <SMILES> CCCN1CCC(NC(=O)c2cccc3[nH]cnc23)CC1 </SMILES> | {"source_smiles": "CS(=O)(=O)N1CCN(CC(O)CN2CCC(NC(=O)c3cccc4[nH]cnc34)CC2)CC1", "properties": {"plogp": {"source": -1.74, "target": 0.98, "change": 2.72}, "qed": {"source": 0.51, "target": 0.91, "change": 0.4}, "drd2": {"source": 0.12, "target": 0.55, "change": 0.43}, "bbbp": {"source": 0.41, "target": 0.95, "change": ... | bbbp+drd2+plogp | CS(=O)(=O)N1CCN(CC(O)CN2CCC(NC(=O)c3cccc4[nH]cnc34)CC2)CC1 | CCCN1CCC(NC(=O)c2cccc3[nH]cnc23)CC1 | {
"plogp": {
"source": -1.74,
"target": 0.98,
"change": 2.72
},
"qed": {
"source": 0.51,
"target": 0.91,
"change": 0.4
},
"drd2": {
"source": 0.12,
"target": 0.55,
"change": 0.43
},
"bbbp": {
"source": 0.41,
"target": 0.95,
"change": 0.54
},
"mutagenicit... | 0 | train | seen | CCCN1CCC(NC(=O)c2cccc3[nH]cnc23)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:b58220316e3afb6f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOc1ccc(-c2cc3ncn(C)c(=O)c3c(NC(C)C)n2)cn1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
... | <SMILES> CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(NC(C)C)n3)cc2)CC1 </SMILES> | {"source_smiles": "CCOc1ccc(-c2cc3ncn(C)c(=O)c3c(NC(C)C)n2)cn1", "properties": {"plogp": {"source": 0.81, "target": 1.84, "change": 1.03}, "qed": {"source": 0.77, "target": 0.69, "change": -0.08}, "drd2": {"source": 0.0, "target": 0.47, "change": 0.47}, "bbbp": {"source": 0.72, "target": 0.93, "change": 0.21}, "mutagen... | bbbp+drd2+plogp | CCOc1ccc(-c2cc3ncn(C)c(=O)c3c(NC(C)C)n2)cn1 | CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(NC(C)C)n3)cc2)CC1 | {
"plogp": {
"source": 0.81,
"target": 1.84,
"change": 1.03
},
"qed": {
"source": 0.77,
"target": 0.69,
"change": -0.08
},
"drd2": {
"source": 0,
"target": 0.47,
"change": 0.47
},
"bbbp": {
"source": 0.72,
"target": 0.93,
"change": 0.21
},
"mutagenicity"... | 4 | train | seen | CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(NC(C)C)n3)cc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:b734a53c4138fcb2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#CNC(N)=NCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coe... | <SMILES> CN(C)Cc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES> | {"source_smiles": "N#CNC(N)=NCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5", "properties": {"plogp": {"source": -20.34, "target": -19.11, "change": 1.23}, "qed": {"source": 0.16, "target": 0.54, "change": 0.38}, "drd2": {"source": 0.43, "target": 0.83, "change": 0.4}, "bbbp": {"source": 0.58, "target": 0.... | bbbp+drd2+plogp | N#CNC(N)=NCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | CN(C)Cc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -20.34,
"target": -19.11,
"change": 1.23
},
"qed": {
"source": 0.16,
"target": 0.54,
"change": 0.38
},
"drd2": {
"source": 0.43,
"target": 0.83,
"change": 0.4
},
"bbbp": {
"source": 0.58,
"target": 0.95,
"change": 0.37
},
"mutageni... | 1 | train | seen | CN(C)Cc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | bbbp+drd2+plogp |
mumoinstruct:train:ad9a17e9d65857fb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCn4cnnc4C3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCn4cnnc4C3)c(Cl)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": 0.51, "target": 1.52, "change": 1.01}, "qed": {"source": 0.44, "target": 0.54, "change": 0.1}, "drd2": {"source": 0.01, "target": 0.46, "change": 0.45}, "bbbp": {"source": 0.52, "target": 0.79, "change": ... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CCn4cnnc4C3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": 0.51,
"target": 1.52,
"change": 1.01
},
"qed": {
"source": 0.44,
"target": 0.54,
"change": 0.1
},
"drd2": {
"source": 0.01,
"target": 0.46,
"change": 0.45
},
"bbbp": {
"source": 0.52,
"target": 0.79,
"change": 0.27
},
"mutagenicity... | 1 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:3b8c148e83bd1077 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penal... | <SMILES> COCCN1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncc2)CC1 </SMILES> | {"source_smiles": "NS(=O)(=O)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncc2)CC1", "properties": {"plogp": {"source": 1.27, "target": 2.46, "change": 1.19}, "qed": {"source": 0.68, "target": 0.66, "change": -0.02}, "drd2": {"source": 0.02, "target": 0.86, "change": 0.84}, "bbbp": {"source": 0.65, "target": 0.91, "change": 0.2... | bbbp+drd2+plogp | NS(=O)(=O)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncc2)CC1 | COCCN1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncc2)CC1 | {
"plogp": {
"source": 1.27,
"target": 2.46,
"change": 1.19
},
"qed": {
"source": 0.68,
"target": 0.66,
"change": -0.02
},
"drd2": {
"source": 0.02,
"target": 0.86,
"change": 0.84
},
"bbbp": {
"source": 0.65,
"target": 0.91,
"change": 0.26
},
"mutagenici... | 0 | train | seen | COCCN1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:98c8ffb180230885 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1cnc2cc(-c3ccc(C4CCC(=O)N4)cc3)nc(N3CCC(CO)C3)c2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penal... | <SMILES> Cn1cnc2cc(-c3ccc(C4CCC(N5CCOCC5)CC4)cc3)nc(N3CCC(CO)C3)c2c1=O </SMILES> | {"source_smiles": "Cn1cnc2cc(-c3ccc(C4CCC(=O)N4)cc3)nc(N3CCC(CO)C3)c2c1=O", "properties": {"plogp": {"source": -0.87, "target": 0.4, "change": 1.27}, "qed": {"source": 0.67, "target": 0.57, "change": -0.1}, "drd2": {"source": 0.0, "target": 0.24, "change": 0.24}, "bbbp": {"source": 0.3, "target": 0.8, "change": 0.5}, "... | bbbp+drd2+plogp | Cn1cnc2cc(-c3ccc(C4CCC(=O)N4)cc3)nc(N3CCC(CO)C3)c2c1=O | Cn1cnc2cc(-c3ccc(C4CCC(N5CCOCC5)CC4)cc3)nc(N3CCC(CO)C3)c2c1=O | {
"plogp": {
"source": -0.87,
"target": 0.4,
"change": 1.27
},
"qed": {
"source": 0.67,
"target": 0.57,
"change": -0.1
},
"drd2": {
"source": 0,
"target": 0.24,
"change": 0.24
},
"bbbp": {
"source": 0.3,
"target": 0.8,
"change": 0.5
},
"mutagenicity": {
... | 2 | train | seen | Cn1cnc2cc(-c3ccc(C4CCC(N5CCOCC5)CC4)cc3)nc(N3CCC(CO)C3)c2c1=O | bbbp+drd2+plogp |
mumoinstruct:train:59badae8f25489e2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CC(=NN)c4ccc(F)cc4)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(CC(=NN)c4ccc(F)cc4)CC3)cc21", "properties": {"plogp": {"source": 0.6, "target": 1.67, "change": 1.07}, "qed": {"source": 0.33, "target": 0.7, "change": 0.37}, "drd2": {"source": 0.38, "target": 0.68, "change": 0.3}, "bbbp": {"source": 0.28, "target": 0.56, "change": ... | bbbp+drd2+plogp | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CC(=NN)c4ccc(F)cc4)CC3)cc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | {
"plogp": {
"source": 0.6,
"target": 1.67,
"change": 1.07
},
"qed": {
"source": 0.33,
"target": 0.7,
"change": 0.37
},
"drd2": {
"source": 0.38,
"target": 0.68,
"change": 0.3
},
"bbbp": {
"source": 0.28,
"target": 0.56,
"change": 0.28
},
"mutagenicity":... | 5 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | bbbp+drd2+plogp |
mumoinstruct:train:e08a26b2554ff70f | 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(N5CCOCC5)nc(N5CCOCC5)n4)CC3)c(F)c21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partitio... | <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(N3CCN(c4nc(N5CCOCC5)nc(N5CCOCC5)n4)CC3)c(F)c21", "properties": {"plogp": {"source": -0.68, "target": 1.58, "change": 2.26}, "qed": {"source": 0.45, "target": 0.68, "change": 0.23}, "drd2": {"source": 0.03, "target": 0.74, "change": 0.71}, "bbbp": {"source": 0.13, "target":... | bbbp+drd2+plogp | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4nc(N5CCOCC5)nc(N5CCOCC5)n4)CC3)c(F)c21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)c(F)c21 | {
"plogp": {
"source": -0.68,
"target": 1.58,
"change": 2.26
},
"qed": {
"source": 0.45,
"target": 0.68,
"change": 0.23
},
"drd2": {
"source": 0.03,
"target": 0.74,
"change": 0.71
},
"bbbp": {
"source": 0.13,
"target": 0.52,
"change": 0.39
},
"mutagenici... | 1 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)c(F)c21 | bbbp+drd2+plogp |
mumoinstruct:train:71745469a629f173 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)c1ccc(OCCCN2CCC(NC(=O)C(N)CO)C2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Yo... | <SMILES> CC(=O)c1ccc(OCCCN2CCC(NC(=O)c3cccnc3)C2)cc1 </SMILES> | {"source_smiles": "CC(=O)c1ccc(OCCCN2CCC(NC(=O)C(N)CO)C2)cc1", "properties": {"plogp": {"source": -1.14, "target": 0.95, "change": 2.09}, "qed": {"source": 0.43, "target": 0.57, "change": 0.14}, "drd2": {"source": 0.02, "target": 0.25, "change": 0.23}, "bbbp": {"source": 0.46, "target": 0.77, "change": 0.31}, "mutageni... | bbbp+drd2+plogp | CC(=O)c1ccc(OCCCN2CCC(NC(=O)C(N)CO)C2)cc1 | CC(=O)c1ccc(OCCCN2CCC(NC(=O)c3cccnc3)C2)cc1 | {
"plogp": {
"source": -1.14,
"target": 0.95,
"change": 2.09
},
"qed": {
"source": 0.43,
"target": 0.57,
"change": 0.14
},
"drd2": {
"source": 0.02,
"target": 0.25,
"change": 0.23
},
"bbbp": {
"source": 0.46,
"target": 0.77,
"change": 0.31
},
"mutagenici... | 2 | train | seen | CC(=O)c1ccc(OCCCN2CCC(NC(=O)c3cccnc3)C2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:d0d1809602ae73f2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CC(O)C(CO)C4)n3)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (... | <SMILES> CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(N)C4)n3)cc2)CC1 </SMILES> | {"source_smiles": "CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CC(O)C(CO)C4)n3)cc2)CC1", "properties": {"plogp": {"source": -1.67, "target": -0.64, "change": 1.03}, "qed": {"source": 0.59, "target": 0.68, "change": 0.09}, "drd2": {"source": 0.07, "target": 0.35, "change": 0.28}, "bbbp": {"source": 0.24, "target": 0.56, "change... | bbbp+drd2+plogp | CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CC(O)C(CO)C4)n3)cc2)CC1 | CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(N)C4)n3)cc2)CC1 | {
"plogp": {
"source": -1.67,
"target": -0.64,
"change": 1.03
},
"qed": {
"source": 0.59,
"target": 0.68,
"change": 0.09
},
"drd2": {
"source": 0.07,
"target": 0.35,
"change": 0.28
},
"bbbp": {
"source": 0.24,
"target": 0.56,
"change": 0.32
},
"mutagenic... | 0 | train | seen | CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(N)C4)n3)cc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:c43fffb23bace22c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(=NCC(O)CO)c1c(O)nsc1Nc1ccc(Oc2cc(Cl)ccc2Cl)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized ... | <SMILES> CN1CCN(CCN=C(N)c2c(O)nsc2Nc2ccc(Oc3cc(Cl)ccc3Cl)cc2)CC1 </SMILES> | {"source_smiles": "NC(=NCC(O)CO)c1c(O)nsc1Nc1ccc(Oc2cc(Cl)ccc2Cl)cc1", "properties": {"plogp": {"source": 0.64, "target": 1.86, "change": 1.22}, "qed": {"source": 0.25, "target": 0.29, "change": 0.04}, "drd2": {"source": 0.01, "target": 0.61, "change": 0.6}, "bbbp": {"source": 0.42, "target": 0.78, "change": 0.36}, "mu... | bbbp+drd2+plogp | NC(=NCC(O)CO)c1c(O)nsc1Nc1ccc(Oc2cc(Cl)ccc2Cl)cc1 | CN1CCN(CCN=C(N)c2c(O)nsc2Nc2ccc(Oc3cc(Cl)ccc3Cl)cc2)CC1 | {
"plogp": {
"source": 0.64,
"target": 1.86,
"change": 1.22
},
"qed": {
"source": 0.25,
"target": 0.29,
"change": 0.04
},
"drd2": {
"source": 0.01,
"target": 0.61,
"change": 0.6
},
"bbbp": {
"source": 0.42,
"target": 0.78,
"change": 0.36
},
"mutagenicity... | 0 | train | seen | CN1CCN(CCN=C(N)c2c(O)nsc2Nc2ccc(Oc3cc(Cl)ccc3Cl)cc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:460e267cad4a7fff | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(c2c(N)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalize... | <SMILES> CN1CCN(c2c(F)c(OCc3ccccc3)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1 </SMILES> | {"source_smiles": "CN1CCN(c2c(N)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1", "properties": {"plogp": {"source": -0.51, "target": 1.4, "change": 1.91}, "qed": {"source": 0.69, "target": 0.59, "change": -0.1}, "drd2": {"source": 0.21, "target": 0.76, "change": 0.55}, "bbbp": {"source": 0.26, "target": 0.59, "change": 0.33}, ... | bbbp+drd2+plogp | CN1CCN(c2c(N)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1 | CN1CCN(c2c(F)c(OCc3ccccc3)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1 | {
"plogp": {
"source": -0.51,
"target": 1.4,
"change": 1.91
},
"qed": {
"source": 0.69,
"target": 0.59,
"change": -0.1
},
"drd2": {
"source": 0.21,
"target": 0.76,
"change": 0.55
},
"bbbp": {
"source": 0.26,
"target": 0.59,
"change": 0.33
},
"mutagenicit... | 4 | train | seen | CN1CCN(c2c(F)c(OCc3ccccc3)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:06f833e27098fec8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNS(=O)(=O)c1ccc2c(C(=O)NCC(O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition... | <SMILES> O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2ccccc12 </SMILES> | {"source_smiles": "CNS(=O)(=O)c1ccc2c(C(=O)NCC(O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1", "properties": {"plogp": {"source": -0.06, "target": 1.05, "change": 1.11}, "qed": {"source": 0.3, "target": 0.47, "change": 0.17}, "drd2": {"source": 0.37, "target": 0.8, "change": 0.43}, "bbbp": {"source": 0.21, "target": 0.... | bbbp+drd2+plogp | CNS(=O)(=O)c1ccc2c(C(=O)NCC(O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1 | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2ccccc12 | {
"plogp": {
"source": -0.06,
"target": 1.05,
"change": 1.11
},
"qed": {
"source": 0.3,
"target": 0.47,
"change": 0.17
},
"drd2": {
"source": 0.37,
"target": 0.8,
"change": 0.43
},
"bbbp": {
"source": 0.21,
"target": 0.52,
"change": 0.31
},
"mutagenicity... | 0 | train | seen | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2ccccc12 | bbbp+drd2+plogp |
mumoinstruct:train:a63c55a4d8809d75 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-w... | <SMILES> Cc1[nH]c2c(c1Cc1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 </SMILES> | {"source_smiles": "NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -29.03, "target": -18.64, "change": 10.39}, "qed": {"source": 0.25, "target": 0.53, "change": 0.28}, "drd2": {"source": 0.03, "target": 0.8, "change": 0.77}, "bbbp": {"source":... | bbbp+drd2+plogp | NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Cc1[nH]c2c(c1Cc1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | {
"plogp": {
"source": -29.03,
"target": -18.64,
"change": 10.39
},
"qed": {
"source": 0.25,
"target": 0.53,
"change": 0.28
},
"drd2": {
"source": 0.03,
"target": 0.8,
"change": 0.77
},
"bbbp": {
"source": 0.62,
"target": 0.93,
"change": 0.31
},
"mutagen... | 0 | train | seen | Cc1[nH]c2c(c1Cc1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | bbbp+drd2+plogp |
mumoinstruct:train:6d4e42bda782e298 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCNC(=O)N1CCN(C(=O)C2CCC(NC(=O)c3ccc4[nH]nc(-c5ccnc(C)c5)c4c3)CN2Cc2c(F)cccc2OC)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water... | <SMILES> COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C </SMILES> | {"source_smiles": "CCNC(=O)N1CCN(C(=O)C2CCC(NC(=O)c3ccc4[nH]nc(-c5ccnc(C)c5)c4c3)CN2Cc2c(F)cccc2OC)CC1", "properties": {"plogp": {"source": 0.2, "target": 1.44, "change": 1.24}, "qed": {"source": 0.26, "target": 0.41, "change": 0.15}, "drd2": {"source": 0.05, "target": 0.34, "change": 0.29}, "bbbp": {"source": 0.37, "t... | bbbp+drd2+plogp | CCNC(=O)N1CCN(C(=O)C2CCC(NC(=O)c3ccc4[nH]nc(-c5ccnc(C)c5)c4c3)CN2Cc2c(F)cccc2OC)CC1 | COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C | {
"plogp": {
"source": 0.2,
"target": 1.44,
"change": 1.24
},
"qed": {
"source": 0.26,
"target": 0.41,
"change": 0.15
},
"drd2": {
"source": 0.05,
"target": 0.34,
"change": 0.29
},
"bbbp": {
"source": 0.37,
"target": 0.78,
"change": 0.41
},
"mutagenicity... | 2 | train | seen | COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C | bbbp+drd2+plogp |
mumoinstruct:train:feaa49422e310bc0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> [NH3+]CC(O)CN1CCN(c2ccccc2F)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your respons... | <SMILES> OC(COCc1ccccc1)CN1CCN(c2ccccc2F)CC1 </SMILES> | {"source_smiles": "[NH3+]CC(O)CN1CCN(c2ccccc2F)CC1", "properties": {"plogp": {"source": -1.75, "target": 1.08, "change": 2.83}, "qed": {"source": 0.77, "target": 0.84, "change": 0.07}, "drd2": {"source": 0.0, "target": 0.24, "change": 0.24}, "bbbp": {"source": 0.63, "target": 0.94, "change": 0.31}, "mutagenicity": {"so... | bbbp+drd2+plogp | [NH3+]CC(O)CN1CCN(c2ccccc2F)CC1 | OC(COCc1ccccc1)CN1CCN(c2ccccc2F)CC1 | {
"plogp": {
"source": -1.75,
"target": 1.08,
"change": 2.83
},
"qed": {
"source": 0.77,
"target": 0.84,
"change": 0.07
},
"drd2": {
"source": 0,
"target": 0.24,
"change": 0.24
},
"bbbp": {
"source": 0.63,
"target": 0.94,
"change": 0.31
},
"mutagenicity"... | 5 | train | seen | OC(COCc1ccccc1)CN1CCN(c2ccccc2F)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:cb8ddbb4bfbb21a6 | 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(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficien... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)F)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(C)O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": 0.15, "target": 1.21, "change": 1.06}, "qed": {"source": 0.51, "target": 0.53, "change": 0.02}, "drd2": {"source": 0.23, "target": 0.46, "change": 0.23}, "bbbp": {"source": 0.28, "target": 0.74, "chang... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(C)O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)F)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": 0.15,
"target": 1.21,
"change": 1.06
},
"qed": {
"source": 0.51,
"target": 0.53,
"change": 0.02
},
"drd2": {
"source": 0.23,
"target": 0.46,
"change": 0.23
},
"bbbp": {
"source": 0.28,
"target": 0.74,
"change": 0.46
},
"mutagenicit... | 4 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)F)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:3c8fae520e13d764 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CC[S+]([O-])CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficien... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N(C)C3CCN(C)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CC[S+]([O-])CC3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.32, "target": 0.94, "change": 1.26}, "qed": {"source": 0.47, "target": 0.59, "change": 0.12}, "drd2": {"source": 0.02, "target": 0.23, "change": 0.21}, "bbbp": {"source": 0.49, "target": 0.82, "chan... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC[S+]([O-])CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N(C)C3CCN(C)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.32,
"target": 0.94,
"change": 1.26
},
"qed": {
"source": 0.47,
"target": 0.59,
"change": 0.12
},
"drd2": {
"source": 0.02,
"target": 0.23,
"change": 0.21
},
"bbbp": {
"source": 0.49,
"target": 0.82,
"change": 0.33
},
"mutagenici... | 5 | train | seen | CCc1ncnc(-c2ccc(C(=O)N(C)C3CCN(C)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:d1607077f772de2a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-wate... | <SMILES> N=C(N)c1ccc2[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": -19.7, "change": 9.11}, "qed": {"source": 0.26, "target": 0.31, "change": 0.05}, "drd2": {"source": 0.04, "target": 0.89, "change": 0.85}, "bbbp": {"source": 0.5... | bbbp+drd2+plogp | Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 | N=C(N)c1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -28.81,
"target": -19.7,
"change": 9.11
},
"qed": {
"source": 0.26,
"target": 0.31,
"change": 0.05
},
"drd2": {
"source": 0.04,
"target": 0.89,
"change": 0.85
},
"bbbp": {
"source": 0.57,
"target": 0.81,
"change": 0.24
},
"mutageni... | 0 | train | seen | N=C(N)c1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | bbbp+drd2+plogp |
mumoinstruct:train:0a1405c17a1ed094 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CC1CC(O)CO1)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penaliz... | <SMILES> CC(C)(C)CC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 </SMILES> | {"source_smiles": "O=C(CC1CC(O)CO1)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1", "properties": {"plogp": {"source": -1.02, "target": 1.44, "change": 2.46}, "qed": {"source": 0.64, "target": 0.75, "change": 0.11}, "drd2": {"source": 0.28, "target": 0.78, "change": 0.5}, "bbbp": {"source": 0.76, "target": 0.97, "change": 0.21},... | bbbp+drd2+plogp | O=C(CC1CC(O)CO1)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | CC(C)(C)CC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | {
"plogp": {
"source": -1.02,
"target": 1.44,
"change": 2.46
},
"qed": {
"source": 0.64,
"target": 0.75,
"change": 0.11
},
"drd2": {
"source": 0.28,
"target": 0.78,
"change": 0.5
},
"bbbp": {
"source": 0.76,
"target": 0.97,
"change": 0.21
},
"mutagenicit... | 4 | train | seen | CC(C)(C)CC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:d6741514eaf353f2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1nccc(-c2ccc(C(=O)N3CCNC(=O)C3)c(OC)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (p... | <SMILES> CCCN1CCN(C(=O)c2ccc(-c3ccnc(CC)c3C#Cc3ccc(N)nc3)cc2OC)CC1 </SMILES> | {"source_smiles": "CCc1nccc(-c2ccc(C(=O)N3CCNC(=O)C3)c(OC)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": 0.26, "target": 1.53, "change": 1.27}, "qed": {"source": 0.58, "target": 0.54, "change": -0.04}, "drd2": {"source": 0.01, "target": 0.59, "change": 0.58}, "bbbp": {"source": 0.34, "target": 0.54, "change":... | bbbp+drd2+plogp | CCc1nccc(-c2ccc(C(=O)N3CCNC(=O)C3)c(OC)c2)c1C#Cc1ccc(N)nc1 | CCCN1CCN(C(=O)c2ccc(-c3ccnc(CC)c3C#Cc3ccc(N)nc3)cc2OC)CC1 | {
"plogp": {
"source": 0.26,
"target": 1.53,
"change": 1.27
},
"qed": {
"source": 0.58,
"target": 0.54,
"change": -0.04
},
"drd2": {
"source": 0.01,
"target": 0.59,
"change": 0.58
},
"bbbp": {
"source": 0.34,
"target": 0.54,
"change": 0.2
},
"mutagenicit... | 4 | train | seen | CCCN1CCN(C(=O)c2ccc(-c3ccnc(CC)c3C#Cc3ccc(N)nc3)cc2OC)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:4658e01371afdd9e | 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> CCN(CC)CCCOc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC </SMILES> | {"source_smiles": "COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCC(O)CN", "properties": {"plogp": {"source": 0.77, "target": 3.0, "change": 2.23}, "qed": {"source": 0.57, "target": 0.44, "change": -0.13}, "drd2": {"source": 0.01, "target": 0.42, "change": 0.41}, "bbbp": {"source": 0.64, "target": 0.93, "change": 0.29}, "mutageni... | bbbp+drd2+plogp | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCC(O)CN | CCN(CC)CCCOc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC | {
"plogp": {
"source": 0.77,
"target": 3,
"change": 2.23
},
"qed": {
"source": 0.57,
"target": 0.44,
"change": -0.13
},
"drd2": {
"source": 0.01,
"target": 0.42,
"change": 0.41
},
"bbbp": {
"source": 0.64,
"target": 0.93,
"change": 0.29
},
"mutagenicity"... | 1 | train | seen | CCN(CC)CCCOc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC | bbbp+drd2+plogp |
mumoinstruct:train:0a52b5154d40d232 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CC(C)O)CC3)cc21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized ... | <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(CC(C)O)CC3)cc21", "properties": {"plogp": {"source": -0.39, "target": 1.67, "change": 2.06}, "qed": {"source": 0.82, "target": 0.7, "change": -0.12}, "drd2": {"source": 0.03, "target": 0.68, "change": 0.65}, "bbbp": {"source": 0.17, "target": 0.56, "change": 0.39}, "... | bbbp+drd2+plogp | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CC(C)O)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": 0.82,
"target": 0.7,
"change": -0.12
},
"drd2": {
"source": 0.03,
"target": 0.68,
"change": 0.65
},
"bbbp": {
"source": 0.17,
"target": 0.56,
"change": 0.39
},
"mutagenici... | 0 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | bbbp+drd2+plogp |
mumoinstruct:train:bfdc6bd06ad31d08 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C#CCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your r... | <SMILES> CCCN(CCC)CCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 </SMILES> | {"source_smiles": "C#CCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1", "properties": {"plogp": {"source": 1.49, "target": 2.52, "change": 1.03}, "qed": {"source": 0.75, "target": 0.58, "change": -0.17}, "drd2": {"source": 0.0, "target": 0.72, "change": 0.72}, "bbbp": {"source": 0.49, "target": 0.83, "change": 0.34}, "mutagenicity"... | bbbp+drd2+plogp | C#CCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 | CCCN(CCC)CCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 | {
"plogp": {
"source": 1.49,
"target": 2.52,
"change": 1.03
},
"qed": {
"source": 0.75,
"target": 0.58,
"change": -0.17
},
"drd2": {
"source": 0,
"target": 0.72,
"change": 0.72
},
"bbbp": {
"source": 0.49,
"target": 0.83,
"change": 0.34
},
"mutagenicity"... | 4 | train | seen | CCCN(CCC)CCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 | bbbp+drd2+plogp |
mumoinstruct:train:874254c48c400361 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)Cc1ccc(COCCN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penal... | <SMILES> Clc1ccc(C(c2ccccc2)N2CCN(CCOCc3cccc4ccccc34)CC2)cc1 </SMILES> | {"source_smiles": "O=C(O)Cc1ccc(COCCN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1", "properties": {"plogp": {"source": 2.42, "target": 3.5, "change": 1.08}, "qed": {"source": 0.42, "target": 0.28, "change": -0.14}, "drd2": {"source": 0.29, "target": 0.72, "change": 0.43}, "bbbp": {"source": 0.54, "target": 0.96, "change": 0.42... | bbbp+drd2+plogp | O=C(O)Cc1ccc(COCCN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1 | Clc1ccc(C(c2ccccc2)N2CCN(CCOCc3cccc4ccccc34)CC2)cc1 | {
"plogp": {
"source": 2.42,
"target": 3.5,
"change": 1.08
},
"qed": {
"source": 0.42,
"target": 0.28,
"change": -0.14
},
"drd2": {
"source": 0.29,
"target": 0.72,
"change": 0.43
},
"bbbp": {
"source": 0.54,
"target": 0.96,
"change": 0.42
},
"mutagenicit... | 2 | train | seen | Clc1ccc(C(c2ccccc2)N2CCN(CCOCc3cccc4ccccc34)CC2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:e578dba16bea88b5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OCC(CO)n1cc(-c2ccc3c(c2)CCC3=NO)c(-c2ccncc2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized log... | <SMILES> CN1CCC(n2cc(-c3ccc4c(c3)CCC4=NO)c(-c3ccncc3)n2)CC1 </SMILES> | {"source_smiles": "OCC(CO)n1cc(-c2ccc3c(c2)CCC3=NO)c(-c2ccncc2)n1", "properties": {"plogp": {"source": 0.17, "target": 1.53, "change": 1.36}, "qed": {"source": 0.48, "target": 0.54, "change": 0.06}, "drd2": {"source": 0.01, "target": 0.64, "change": 0.63}, "bbbp": {"source": 0.42, "target": 0.86, "change": 0.44}, "muta... | bbbp+drd2+plogp | OCC(CO)n1cc(-c2ccc3c(c2)CCC3=NO)c(-c2ccncc2)n1 | CN1CCC(n2cc(-c3ccc4c(c3)CCC4=NO)c(-c3ccncc3)n2)CC1 | {
"plogp": {
"source": 0.17,
"target": 1.53,
"change": 1.36
},
"qed": {
"source": 0.48,
"target": 0.54,
"change": 0.06
},
"drd2": {
"source": 0.01,
"target": 0.64,
"change": 0.63
},
"bbbp": {
"source": 0.42,
"target": 0.86,
"change": 0.44
},
"mutagenicit... | 5 | train | seen | CN1CCC(n2cc(-c3ccc4c(c3)CCC4=NO)c(-c3ccncc3)n2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:18399e7e4e0e7bb8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(c2ccc(C(=O)O)c(NCc3ccco3)c2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your ... | <SMILES> CN1CCN(c2ccc(OCc3ccccc3)c(NCc3ccco3)c2)CC1 </SMILES> | {"source_smiles": "CN1CCN(c2ccc(C(=O)O)c(NCc3ccco3)c2)CC1", "properties": {"plogp": {"source": 1.19, "target": 2.57, "change": 1.38}, "qed": {"source": 0.88, "target": 0.67, "change": -0.21}, "drd2": {"source": 0.04, "target": 0.75, "change": 0.71}, "bbbp": {"source": 0.3, "target": 0.84, "change": 0.54}, "mutagenicity... | bbbp+drd2+plogp | CN1CCN(c2ccc(C(=O)O)c(NCc3ccco3)c2)CC1 | CN1CCN(c2ccc(OCc3ccccc3)c(NCc3ccco3)c2)CC1 | {
"plogp": {
"source": 1.19,
"target": 2.57,
"change": 1.38
},
"qed": {
"source": 0.88,
"target": 0.67,
"change": -0.21
},
"drd2": {
"source": 0.04,
"target": 0.75,
"change": 0.71
},
"bbbp": {
"source": 0.3,
"target": 0.84,
"change": 0.54
},
"mutagenicit... | 2 | train | seen | CN1CCN(c2ccc(OCc3ccccc3)c(NCc3ccco3)c2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:6188867baa2bcd23 | 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(C)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficien... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(C)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CC[S+]([O-])CC3)c(C)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.19, "target": 1.19, "change": 1.38}, "qed": {"source": 0.48, "target": 0.56, "change": 0.08}, "drd2": {"source": 0.02, "target": 0.41, "change": 0.39}, "bbbp": {"source": 0.41, "target": 0.81, "chan... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC[S+]([O-])CC3)c(C)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(C)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.19,
"target": 1.19,
"change": 1.38
},
"qed": {
"source": 0.48,
"target": 0.56,
"change": 0.08
},
"drd2": {
"source": 0.02,
"target": 0.41,
"change": 0.39
},
"bbbp": {
"source": 0.41,
"target": 0.81,
"change": 0.4
},
"mutagenicit... | 0 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(C)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:3715df7f6948d97a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)CC(C)N1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized lo... | <SMILES> CC(C)CN1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)CC1 </SMILES> | {"source_smiles": "CC1CN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)CC(C)N1", "properties": {"plogp": {"source": -0.29, "target": 1.27, "change": 1.56}, "qed": {"source": 0.9, "target": 0.88, "change": -0.02}, "drd2": {"source": 0.02, "target": 0.24, "change": 0.22}, "bbbp": {"source": 0.4, "target": 0.68, "change": 0.28}, "mut... | bbbp+drd2+plogp | CC1CN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)CC(C)N1 | CC(C)CN1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)CC1 | {
"plogp": {
"source": -0.29,
"target": 1.27,
"change": 1.56
},
"qed": {
"source": 0.9,
"target": 0.88,
"change": -0.02
},
"drd2": {
"source": 0.02,
"target": 0.24,
"change": 0.22
},
"bbbp": {
"source": 0.4,
"target": 0.68,
"change": 0.28
},
"mutagenicit... | 1 | train | seen | CC(C)CN1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:827a04801523a3be | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OCCNCc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your res... | <SMILES> CCCN(CCC)Cc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O </SMILES> | {"source_smiles": "OCCNCc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O", "properties": {"plogp": {"source": 1.79, "target": 3.46, "change": 1.67}, "qed": {"source": 0.52, "target": 0.5, "change": -0.02}, "drd2": {"source": 0.05, "target": 0.73, "change": 0.68}, "bbbp": {"source": 0.42, "target": 0.9, "change": 0.48}, "mutagenicity": {... | bbbp+drd2+plogp | OCCNCc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O | CCCN(CCC)Cc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O | {
"plogp": {
"source": 1.79,
"target": 3.46,
"change": 1.67
},
"qed": {
"source": 0.52,
"target": 0.5,
"change": -0.02
},
"drd2": {
"source": 0.05,
"target": 0.73,
"change": 0.68
},
"bbbp": {
"source": 0.42,
"target": 0.9,
"change": 0.48
},
"mutagenicity... | 4 | train | seen | CCCN(CCC)Cc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O | bbbp+drd2+plogp |
mumoinstruct:train:91b115e7ac6d5e5c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1(O)CN(S(=O)(=O)c2ccc3c(C(=O)NCC(O)CN4CCC(Oc5ccc(Cl)c(Cl)c5)CC4)c[nH]c(=O)c3c2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water... | <SMILES> O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c2ccccc12 </SMILES> | {"source_smiles": "CC1(O)CN(S(=O)(=O)c2ccc3c(C(=O)NCC(O)CN4CCC(Oc5ccc(Cl)c(Cl)c5)CC4)c[nH]c(=O)c3c2)C1", "properties": {"plogp": {"source": -0.44, "target": 1.62, "change": 2.06}, "qed": {"source": 0.28, "target": 0.49, "change": 0.21}, "drd2": {"source": 0.19, "target": 0.92, "change": 0.73}, "bbbp": {"source": 0.17, ... | bbbp+drd2+plogp | CC1(O)CN(S(=O)(=O)c2ccc3c(C(=O)NCC(O)CN4CCC(Oc5ccc(Cl)c(Cl)c5)CC4)c[nH]c(=O)c3c2)C1 | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c2ccccc12 | {
"plogp": {
"source": -0.44,
"target": 1.62,
"change": 2.06
},
"qed": {
"source": 0.28,
"target": 0.49,
"change": 0.21
},
"drd2": {
"source": 0.19,
"target": 0.92,
"change": 0.73
},
"bbbp": {
"source": 0.17,
"target": 0.74,
"change": 0.57
},
"mutagenici... | 1 | train | seen | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c2ccccc12 | bbbp+drd2+plogp |
mumoinstruct:train:0854bcd0e3788ce1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#CCCS(=O)(=O)CC(O)C(=O)N1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coe... | <SMILES> CN1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 </SMILES> | {"source_smiles": "N#CCCS(=O)(=O)CC(O)C(=O)N1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1", "properties": {"plogp": {"source": -1.81, "target": 0.04, "change": 1.85}, "qed": {"source": 0.45, "target": 0.78, "change": 0.33}, "drd2": {"source": 0.02, "target": 0.55, "change": 0.53}, "bbbp": {"source": 0.55, "target": 0.97... | bbbp+drd2+plogp | N#CCCS(=O)(=O)CC(O)C(=O)N1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 | CN1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 | {
"plogp": {
"source": -1.81,
"target": 0.04,
"change": 1.85
},
"qed": {
"source": 0.45,
"target": 0.78,
"change": 0.33
},
"drd2": {
"source": 0.02,
"target": 0.55,
"change": 0.53
},
"bbbp": {
"source": 0.55,
"target": 0.97,
"change": 0.42
},
"mutagenici... | 2 | train | seen | CN1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:19b859069b863c14 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C(=O)CNc1cccc(CNS(C)(=O)=O)c1)C(CN1CCC(O)C1)c1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pena... | <SMILES> CN(C(=O)CNc1ccc(Cl)c(Cl)c1)C(CN1CCC(O)C1)c1ccccc1 </SMILES> | {"source_smiles": "CN(C(=O)CNc1cccc(CNS(C)(=O)=O)c1)C(CN1CCC(O)C1)c1ccccc1", "properties": {"plogp": {"source": -0.74, "target": 1.05, "change": 1.79}, "qed": {"source": 0.5, "target": 0.72, "change": 0.22}, "drd2": {"source": 0.0, "target": 0.39, "change": 0.39}, "bbbp": {"source": 0.39, "target": 0.8, "change": 0.41}... | bbbp+drd2+plogp | CN(C(=O)CNc1cccc(CNS(C)(=O)=O)c1)C(CN1CCC(O)C1)c1ccccc1 | CN(C(=O)CNc1ccc(Cl)c(Cl)c1)C(CN1CCC(O)C1)c1ccccc1 | {
"plogp": {
"source": -0.74,
"target": 1.05,
"change": 1.79
},
"qed": {
"source": 0.5,
"target": 0.72,
"change": 0.22
},
"drd2": {
"source": 0,
"target": 0.39,
"change": 0.39
},
"bbbp": {
"source": 0.39,
"target": 0.8,
"change": 0.41
},
"mutagenicity": ... | 1 | train | seen | CN(C(=O)CNc1ccc(Cl)c(Cl)c1)C(CN1CCC(O)C1)c1ccccc1 | bbbp+drd2+plogp |
mumoinstruct:train:88ef912ef1e6ee49 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(O)c1ccc2c(c1)N(CCN1CCC(NCc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)CO2 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient... | <SMILES> O=C1COc2ccc(CNC3CCN(CCN4C(=O)COc5ccc(OC(F)(F)F)cc54)CC3)nc2N1 </SMILES> | {"source_smiles": "CC(O)c1ccc2c(c1)N(CCN1CCC(NCc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)CO2", "properties": {"plogp": {"source": -0.88, "target": 0.17, "change": 1.05}, "qed": {"source": 0.54, "target": 0.57, "change": 0.03}, "drd2": {"source": 0.17, "target": 0.4, "change": 0.23}, "bbbp": {"source": 0.67, "target": 0.91, "change... | bbbp+drd2+plogp | CC(O)c1ccc2c(c1)N(CCN1CCC(NCc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)CO2 | O=C1COc2ccc(CNC3CCN(CCN4C(=O)COc5ccc(OC(F)(F)F)cc54)CC3)nc2N1 | {
"plogp": {
"source": -0.88,
"target": 0.17,
"change": 1.05
},
"qed": {
"source": 0.54,
"target": 0.57,
"change": 0.03
},
"drd2": {
"source": 0.17,
"target": 0.4,
"change": 0.23
},
"bbbp": {
"source": 0.67,
"target": 0.91,
"change": 0.24
},
"mutagenicit... | 0 | train | seen | O=C1COc2ccc(CNC3CCN(CCN4C(=O)COc5ccc(OC(F)(F)F)cc54)CC3)nc2N1 | bbbp+drd2+plogp |
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