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:601ffe2b93b21402 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C(C)CO)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(C(C)CO)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": 0.11, "target": 1.21, "change": 1.1}, "qed": {"source": 0.51, "target": 0.53, "change": 0.02}, "drd2": {"source": 0.2, "target": 0.46, "change": 0.26}, "bbbp": {"source": 0.33, "target": 0.74, "change"... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CCN(C(C)CO)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": 0.11,
"target": 1.21,
"change": 1.1
},
"qed": {
"source": 0.51,
"target": 0.53,
"change": 0.02
},
"drd2": {
"source": 0.2,
"target": 0.46,
"change": 0.26
},
"bbbp": {
"source": 0.33,
"target": 0.74,
"change": 0.41
},
"mutagenicity"... | 2 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)F)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:f16b1e14d9bb20da | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)CC[N+](=O)[O-])CC3)c(F)cc2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficie... | <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(C(=O)CC[N+](=O)[O-])CC3)c(F)cc2c1=O", "properties": {"plogp": {"source": -0.13, "target": 2.36, "change": 2.49}, "qed": {"source": 0.54, "target": 0.3, "change": -0.24}, "drd2": {"source": 0.0, "target": 0.25, "change": 0.25}, "bbbp": {"source": 0.48, "target": 0.7, "chang... | bbbp+drd2+plogp | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)CC[N+](=O)[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": -0.13,
"target": 2.36,
"change": 2.49
},
"qed": {
"source": 0.54,
"target": 0.3,
"change": -0.24
},
"drd2": {
"source": 0,
"target": 0.25,
"change": 0.25
},
"bbbp": {
"source": 0.48,
"target": 0.7,
"change": 0.22
},
"mutagenicity":... | 2 | train | seen | O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccc(CN5CCN(c6ccccc6F)CC5)cc4)CC3)c(F)cc2c1=O | bbbp+drd2+plogp |
mumoinstruct:train:bd4122a2fb95835a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N=C(N)NCCOCCOCCNC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (p... | <SMILES> CCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "N=C(N)NCCOCCOCCNC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -21.71, "target": -20.36, "change": 1.35}, "qed": {"source": 0.13, "target": 0.72, "change": 0.59}, "drd2": {"source": 0.04, "target": 0.32, "change": 0.28}, "bbbp": {"source": 0.48, "target": 0.9, "change... | bbbp+drd2+plogp | N=C(N)NCCOCCOCCNC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | CCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -21.71,
"target": -20.36,
"change": 1.35
},
"qed": {
"source": 0.13,
"target": 0.72,
"change": 0.59
},
"drd2": {
"source": 0.04,
"target": 0.32,
"change": 0.28
},
"bbbp": {
"source": 0.48,
"target": 0.9,
"change": 0.42
},
"mutageni... | 2 | train | seen | CCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | bbbp+drd2+plogp |
mumoinstruct:train:e8b47c2694bf31cf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> c1c[nH]c(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penaliz... | <SMILES> Fc1ccccc1CCN1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 </SMILES> | {"source_smiles": "c1c[nH]c(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)n1", "properties": {"plogp": {"source": 0.36, "target": 1.62, "change": 1.26}, "qed": {"source": 0.51, "target": 0.46, "change": -0.05}, "drd2": {"source": 0.19, "target": 0.73, "change": 0.54}, "bbbp": {"source": 0.66, "target": 0.89, "change": 0.23}... | bbbp+drd2+plogp | c1c[nH]c(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)n1 | Fc1ccccc1CCN1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 | {
"plogp": {
"source": 0.36,
"target": 1.62,
"change": 1.26
},
"qed": {
"source": 0.51,
"target": 0.46,
"change": -0.05
},
"drd2": {
"source": 0.19,
"target": 0.73,
"change": 0.54
},
"bbbp": {
"source": 0.66,
"target": 0.89,
"change": 0.23
},
"mutagenici... | 4 | train | seen | Fc1ccccc1CCN1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:036849b75491a42b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octano... | <SMILES> Oc1ccc2c3c1OC1c4[nH]c5c(F)cccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -29.18, "target": -26.05, "change": 3.13}, "qed": {"source": 0.16, "target": 0.58, "change": 0.42}, "drd2": {"source": 0.03, "target": 0.99, "change": 0.96}, "bbbp": {"sourc... | bbbp+drd2+plogp | N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1c4[nH]c5c(F)cccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -29.18,
"target": -26.05,
"change": 3.13
},
"qed": {
"source": 0.16,
"target": 0.58,
"change": 0.42
},
"drd2": {
"source": 0.03,
"target": 0.99,
"change": 0.96
},
"bbbp": {
"source": 0.3,
"target": 0.98,
"change": 0.68
},
"mutageni... | 4 | train | seen | Oc1ccc2c3c1OC1c4[nH]c5c(F)cccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | bbbp+drd2+plogp |
mumoinstruct:train:a3a7d2e8dd7fb0e1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)CNCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
... | <SMILES> Clc1ccc(C(c2ccccc2)N2CCN(CCCNc3ccnc4cc(Cl)ccc34)CC2)cc1 </SMILES> | {"source_smiles": "O=C(O)CNCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1", "properties": {"plogp": {"source": 0.98, "target": 3.56, "change": 2.58}, "qed": {"source": 0.48, "target": 0.27, "change": -0.21}, "drd2": {"source": 0.22, "target": 0.77, "change": 0.55}, "bbbp": {"source": 0.73, "target": 0.95, "change": 0.22}, "mutage... | bbbp+drd2+plogp | O=C(O)CNCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1 | Clc1ccc(C(c2ccccc2)N2CCN(CCCNc3ccnc4cc(Cl)ccc34)CC2)cc1 | {
"plogp": {
"source": 0.98,
"target": 3.56,
"change": 2.58
},
"qed": {
"source": 0.48,
"target": 0.27,
"change": -0.21
},
"drd2": {
"source": 0.22,
"target": 0.77,
"change": 0.55
},
"bbbp": {
"source": 0.73,
"target": 0.95,
"change": 0.22
},
"mutagenici... | 1 | train | seen | Clc1ccc(C(c2ccccc2)N2CCN(CCCNc3ccnc4cc(Cl)ccc34)CC2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:966b178c8abc707b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+]1CCCC1CN(C)CC([NH3+])c1ccc(C)cc1C </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
You... | <SMILES> CC[NH+]1CCCC1CN(C)CC(c1cccc(Br)c1)c1ccc(C)cc1C </SMILES> | {"source_smiles": "CC[NH+]1CCCC1CN(C)CC([NH3+])c1ccc(C)cc1C", "properties": {"plogp": {"source": -3.61, "target": -0.19, "change": 3.42}, "qed": {"source": 0.79, "target": 0.69, "change": -0.1}, "drd2": {"source": 0.05, "target": 0.72, "change": 0.67}, "bbbp": {"source": 0.57, "target": 0.77, "change": 0.2}, "mutagenic... | bbbp+drd2+plogp | CC[NH+]1CCCC1CN(C)CC([NH3+])c1ccc(C)cc1C | CC[NH+]1CCCC1CN(C)CC(c1cccc(Br)c1)c1ccc(C)cc1C | {
"plogp": {
"source": -3.61,
"target": -0.19,
"change": 3.42
},
"qed": {
"source": 0.79,
"target": 0.69,
"change": -0.1
},
"drd2": {
"source": 0.05,
"target": 0.72,
"change": 0.67
},
"bbbp": {
"source": 0.57,
"target": 0.77,
"change": 0.2
},
"mutagenici... | 2 | train | seen | CC[NH+]1CCCC1CN(C)CC(c1cccc(Br)c1)c1ccc(C)cc1C | bbbp+drd2+plogp |
mumoinstruct:train:7fa3d98c05c7a650 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)N(C)CC(O)CN1C2CCC1CC(NC(=O)c1cc3ccccc3n(C(C)C)c1=O)C2 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (... | <SMILES> CC(C)n1c(=O)c(C(=O)NC2CC3CCC(C2)N3CCCN2CCOCC2)cc2ccccc21 </SMILES> | {"source_smiles": "CC(=O)N(C)CC(O)CN1C2CCC1CC(NC(=O)c1cc3ccccc3n(C(C)C)c1=O)C2", "properties": {"plogp": {"source": -1.66, "target": -0.6, "change": 1.06}, "qed": {"source": 0.65, "target": 0.68, "change": 0.03}, "drd2": {"source": 0.05, "target": 0.37, "change": 0.32}, "bbbp": {"source": 0.64, "target": 0.91, "change"... | bbbp+drd2+plogp | CC(=O)N(C)CC(O)CN1C2CCC1CC(NC(=O)c1cc3ccccc3n(C(C)C)c1=O)C2 | CC(C)n1c(=O)c(C(=O)NC2CC3CCC(C2)N3CCCN2CCOCC2)cc2ccccc21 | {
"plogp": {
"source": -1.66,
"target": -0.6,
"change": 1.06
},
"qed": {
"source": 0.65,
"target": 0.68,
"change": 0.03
},
"drd2": {
"source": 0.05,
"target": 0.37,
"change": 0.32
},
"bbbp": {
"source": 0.64,
"target": 0.91,
"change": 0.27
},
"mutagenici... | 0 | train | seen | CC(C)n1c(=O)c(C(=O)NC2CC3CCC(C2)N3CCCN2CCOCC2)cc2ccccc21 | bbbp+drd2+plogp |
mumoinstruct:train:6e47ecf0feb1624c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1NC1CCC(NC(=O)C2CCCN2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffi... | <SMILES> CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1NC1CCC(CN2CCN(C)CC2)CC1 </SMILES> | {"source_smiles": "CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1NC1CCC(NC(=O)C2CCCN2)CC1", "properties": {"plogp": {"source": 2.2, "target": 3.25, "change": 1.05}, "qed": {"source": 0.3, "target": 0.36, "change": 0.06}, "drd2": {"source": 0.08, "target": 0.46, "change": 0.38}, "bbbp": {"source": 0.43, "target": 0.84, "cha... | bbbp+drd2+plogp | CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1NC1CCC(NC(=O)C2CCCN2)CC1 | CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1NC1CCC(CN2CCN(C)CC2)CC1 | {
"plogp": {
"source": 2.2,
"target": 3.25,
"change": 1.05
},
"qed": {
"source": 0.3,
"target": 0.36,
"change": 0.06
},
"drd2": {
"source": 0.08,
"target": 0.46,
"change": 0.38
},
"bbbp": {
"source": 0.43,
"target": 0.84,
"change": 0.41
},
"mutagenicity"... | 1 | train | seen | CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1NC1CCC(CN2CCN(C)CC2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:bf257abf2e692141 | 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(C4CC4)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": 0.9, "change": 1.42}, "qed": {"source": 0.59, "target": 0.59, "change": 0.0}, "drd2": {"source": 0.06, "target": 0.46, "change": 0.4}, "bbbp": {"source": 0.57, "target": 0.83, "change": 0.2... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC4CCNC4C3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.52,
"target": 0.9,
"change": 1.42
},
"qed": {
"source": 0.59,
"target": 0.59,
"change": 0
},
"drd2": {
"source": 0.06,
"target": 0.46,
"change": 0.4
},
"bbbp": {
"source": 0.57,
"target": 0.83,
"change": 0.26
},
"mutagenicity": ... | 5 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:81e8dda56c222e27 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octano... | <SMILES> Oc1ccc2c3c1OC1c4[nH]c5c(Br)cccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -29.18, "target": -25.66, "change": 3.52}, "qed": {"source": 0.16, "target": 0.5, "change": 0.34}, "drd2": {"source": 0.03, "target": 0.99, "change": 0.96}, "bbbp": {"source... | bbbp+drd2+plogp | N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1c4[nH]c5c(Br)cccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -29.18,
"target": -25.66,
"change": 3.52
},
"qed": {
"source": 0.16,
"target": 0.5,
"change": 0.34
},
"drd2": {
"source": 0.03,
"target": 0.99,
"change": 0.96
},
"bbbp": {
"source": 0.3,
"target": 0.96,
"change": 0.66
},
"mutagenic... | 5 | train | seen | Oc1ccc2c3c1OC1c4[nH]c5c(Br)cccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | bbbp+drd2+plogp |
mumoinstruct:train:43a7f3b96656bfe1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Clc1ccc(C(c2nnnn2CC2CCCO2)N2CC[NH+](C3CCCC3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalize... | <SMILES> COc1ccccc1N1CCN(C(c2ccc(Cl)cc2)c2nnnn2CC2CCCO2)CC1 </SMILES> | {"source_smiles": "Clc1ccc(C(c2nnnn2CC2CCCO2)N2CC[NH+](C3CCCC3)CC2)cc1", "properties": {"plogp": {"source": -1.72, "target": 0.77, "change": 2.49}, "qed": {"source": 0.75, "target": 0.53, "change": -0.22}, "drd2": {"source": 0.03, "target": 0.3, "change": 0.27}, "bbbp": {"source": 0.62, "target": 0.91, "change": 0.29},... | bbbp+drd2+plogp | Clc1ccc(C(c2nnnn2CC2CCCO2)N2CC[NH+](C3CCCC3)CC2)cc1 | COc1ccccc1N1CCN(C(c2ccc(Cl)cc2)c2nnnn2CC2CCCO2)CC1 | {
"plogp": {
"source": -1.72,
"target": 0.77,
"change": 2.49
},
"qed": {
"source": 0.75,
"target": 0.53,
"change": -0.22
},
"drd2": {
"source": 0.03,
"target": 0.3,
"change": 0.27
},
"bbbp": {
"source": 0.62,
"target": 0.91,
"change": 0.29
},
"mutagenici... | 0 | train | seen | COc1ccccc1N1CCN(C(c2ccc(Cl)cc2)c2nnnn2CC2CCCO2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:3e62abe14f38bc60 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOC(=O)C(=O)Nc1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffi... | <SMILES> OC(c1ccc(F)cc1)(c1ccc(F)cc1)C1CCN(CCCOc2ccc(Cl)cc2)CC1 </SMILES> | {"source_smiles": "CCOC(=O)C(=O)Nc1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1", "properties": {"plogp": {"source": 2.47, "target": 3.6, "change": 1.13}, "qed": {"source": 0.21, "target": 0.41, "change": 0.2}, "drd2": {"source": 0.2, "target": 0.72, "change": 0.52}, "bbbp": {"source": 0.51, "target": 0.75, "chan... | bbbp+drd2+plogp | CCOC(=O)C(=O)Nc1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 | OC(c1ccc(F)cc1)(c1ccc(F)cc1)C1CCN(CCCOc2ccc(Cl)cc2)CC1 | {
"plogp": {
"source": 2.47,
"target": 3.6,
"change": 1.13
},
"qed": {
"source": 0.21,
"target": 0.41,
"change": 0.2
},
"drd2": {
"source": 0.2,
"target": 0.72,
"change": 0.52
},
"bbbp": {
"source": 0.51,
"target": 0.75,
"change": 0.24
},
"mutagenicity":... | 0 | train | seen | OC(c1ccc(F)cc1)(c1ccc(F)cc1)C1CCN(CCCOc2ccc(Cl)cc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:7e74d24c7dd08845 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(CC(CCN1CCC(O)(c2ccccc2[S+](C)[O-])CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cccc2ccccc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water parti... | <SMILES> CN(CC(CCN1CCC(c2ccccn2)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cccc2ccccc12 </SMILES> | {"source_smiles": "CN(CC(CCN1CCC(O)(c2ccccc2[S+](C)[O-])CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cccc2ccccc12", "properties": {"plogp": {"source": 2.48, "target": 3.86, "change": 1.38}, "qed": {"source": 0.2, "target": 0.23, "change": 0.03}, "drd2": {"source": 0.36, "target": 0.81, "change": 0.45}, "bbbp": {"source": 0.71, "target"... | bbbp+drd2+plogp | CN(CC(CCN1CCC(O)(c2ccccc2[S+](C)[O-])CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cccc2ccccc12 | CN(CC(CCN1CCC(c2ccccn2)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cccc2ccccc12 | {
"plogp": {
"source": 2.48,
"target": 3.86,
"change": 1.38
},
"qed": {
"source": 0.2,
"target": 0.23,
"change": 0.03
},
"drd2": {
"source": 0.36,
"target": 0.81,
"change": 0.45
},
"bbbp": {
"source": 0.71,
"target": 0.96,
"change": 0.25
},
"mutagenicity... | 4 | train | seen | CN(CC(CCN1CCC(c2ccccn2)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cccc2ccccc12 | bbbp+drd2+plogp |
mumoinstruct:train:25bef7dc1a626fb7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(O)CC3)nc21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)... | <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)nc21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(O)CC3)nc21", "properties": {"plogp": {"source": -0.05, "target": 1.14, "change": 1.19}, "qed": {"source": 0.88, "target": 0.7, "change": -0.18}, "drd2": {"source": 0.01, "target": 0.22, "change": 0.21}, "bbbp": {"source": 0.38, "target": 0.63, "change": 0.25}, "mutag... | bbbp+drd2+plogp | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(O)CC3)nc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)nc21 | {
"plogp": {
"source": -0.05,
"target": 1.14,
"change": 1.19
},
"qed": {
"source": 0.88,
"target": 0.7,
"change": -0.18
},
"drd2": {
"source": 0.01,
"target": 0.22,
"change": 0.21
},
"bbbp": {
"source": 0.38,
"target": 0.63,
"change": 0.25
},
"mutagenici... | 4 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)nc21 | bbbp+drd2+plogp |
mumoinstruct:train:4b50b4a42196b0d5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient... | <SMILES> O=C(CBr)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -20.51, "change": 1.09}, "qed": {"source": 0.34, "target": 0.59, "change": 0.25}, "drd2": {"source": 0.06, "target": 0.5, "change": 0.44}, "bbbp": {"source": 0.52, "target": 0.91, "chan... | bbbp+drd2+plogp | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | O=C(CBr)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -21.6,
"target": -20.51,
"change": 1.09
},
"qed": {
"source": 0.34,
"target": 0.59,
"change": 0.25
},
"drd2": {
"source": 0.06,
"target": 0.5,
"change": 0.44
},
"bbbp": {
"source": 0.52,
"target": 0.91,
"change": 0.39
},
"mutagenic... | 5 | train | seen | O=C(CBr)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | bbbp+drd2+plogp |
mumoinstruct:train:8e6452b55777edd3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)c(OC)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pen... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCOCC4)CC3)c(OC)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)c(OC)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.88, "target": 0.69, "change": 1.57}, "qed": {"source": 0.58, "target": 0.51, "change": -0.07}, "drd2": {"source": 0.01, "target": 0.3, "change": 0.29}, "bbbp": {"source": 0.25, "target": 0.52, "change": 0... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)c(OC)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCOCC4)CC3)c(OC)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.88,
"target": 0.69,
"change": 1.57
},
"qed": {
"source": 0.58,
"target": 0.51,
"change": -0.07
},
"drd2": {
"source": 0.01,
"target": 0.3,
"change": 0.29
},
"bbbp": {
"source": 0.25,
"target": 0.52,
"change": 0.27
},
"mutagenici... | 5 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCOCC4)CC3)c(OC)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:9a42ce0d833a8a20 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(C1C=C2c3cccc4[nH]cc(c34)CC2N(C(=O)Nc2ccccc2)C1)N1CCC(O)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient... | <SMILES> CCN(CC)CC1C=C2c3cccc4[nH]cc(c34)CC2N(C(=O)Nc2ccccc2)C1 </SMILES> | {"source_smiles": "O=C(C1C=C2c3cccc4[nH]cc(c34)CC2N(C(=O)Nc2ccccc2)C1)N1CCC(O)C1", "properties": {"plogp": {"source": -0.12, "target": 1.29, "change": 1.41}, "qed": {"source": 0.57, "target": 0.62, "change": 0.05}, "drd2": {"source": 0.01, "target": 0.26, "change": 0.25}, "bbbp": {"source": 0.76, "target": 0.99, "chang... | bbbp+drd2+plogp | O=C(C1C=C2c3cccc4[nH]cc(c34)CC2N(C(=O)Nc2ccccc2)C1)N1CCC(O)C1 | CCN(CC)CC1C=C2c3cccc4[nH]cc(c34)CC2N(C(=O)Nc2ccccc2)C1 | {
"plogp": {
"source": -0.12,
"target": 1.29,
"change": 1.41
},
"qed": {
"source": 0.57,
"target": 0.62,
"change": 0.05
},
"drd2": {
"source": 0.01,
"target": 0.26,
"change": 0.25
},
"bbbp": {
"source": 0.76,
"target": 0.99,
"change": 0.23
},
"mutagenici... | 4 | train | seen | CCN(CC)CC1C=C2c3cccc4[nH]cc(c34)CC2N(C(=O)Nc2ccccc2)C1 | bbbp+drd2+plogp |
mumoinstruct:train:1b64dfe91598aea8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Nc1ccc(-n2nccn2)nc1)N1CCC2(CC1)CN(Cc1cccc(Oc3ccc(Cl)cc3)c1)C2 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffic... | <SMILES> O=C(Nc1noc2ccccc12)N1CCC2(CC1)CN(Cc1cccc(Oc3ccc(Cl)cc3)c1)C2 </SMILES> | {"source_smiles": "O=C(Nc1ccc(-n2nccn2)nc1)N1CCC2(CC1)CN(Cc1cccc(Oc3ccc(Cl)cc3)c1)C2", "properties": {"plogp": {"source": 1.91, "target": 2.98, "change": 1.07}, "qed": {"source": 0.37, "target": 0.34, "change": -0.03}, "drd2": {"source": 0.05, "target": 0.47, "change": 0.42}, "bbbp": {"source": 0.66, "target": 0.93, "c... | bbbp+drd2+plogp | O=C(Nc1ccc(-n2nccn2)nc1)N1CCC2(CC1)CN(Cc1cccc(Oc3ccc(Cl)cc3)c1)C2 | O=C(Nc1noc2ccccc12)N1CCC2(CC1)CN(Cc1cccc(Oc3ccc(Cl)cc3)c1)C2 | {
"plogp": {
"source": 1.91,
"target": 2.98,
"change": 1.07
},
"qed": {
"source": 0.37,
"target": 0.34,
"change": -0.03
},
"drd2": {
"source": 0.05,
"target": 0.47,
"change": 0.42
},
"bbbp": {
"source": 0.66,
"target": 0.93,
"change": 0.27
},
"mutagenici... | 5 | train | seen | O=C(Nc1noc2ccccc12)N1CCC2(CC1)CN(Cc1cccc(Oc3ccc(Cl)cc3)c1)C2 | bbbp+drd2+plogp |
mumoinstruct:train:e95b6dd4f2916601 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#CC(Cc1ccc(N2CCN(CCO)CC2)cc1F)NC(=O)C1NC2CCC1C2 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized l... | <SMILES> CCN1CCC(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)CC1 </SMILES> | {"source_smiles": "N#CC(Cc1ccc(N2CCN(CCO)CC2)cc1F)NC(=O)C1NC2CCC1C2", "properties": {"plogp": {"source": -3.01, "target": -1.59, "change": 1.42}, "qed": {"source": 0.61, "target": 0.77, "change": 0.16}, "drd2": {"source": 0.46, "target": 0.7, "change": 0.24}, "bbbp": {"source": 0.76, "target": 0.97, "change": 0.21}, "m... | bbbp+drd2+plogp | N#CC(Cc1ccc(N2CCN(CCO)CC2)cc1F)NC(=O)C1NC2CCC1C2 | CCN1CCC(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)CC1 | {
"plogp": {
"source": -3.01,
"target": -1.59,
"change": 1.42
},
"qed": {
"source": 0.61,
"target": 0.77,
"change": 0.16
},
"drd2": {
"source": 0.46,
"target": 0.7,
"change": 0.24
},
"bbbp": {
"source": 0.76,
"target": 0.97,
"change": 0.21
},
"mutagenici... | 2 | train | seen | CCN1CCC(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:4a23575620040611 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)cc(OCC)c1-n1ccnc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penal... | <SMILES> CCOc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)ccc1-c1ccc(F)cc1 </SMILES> | {"source_smiles": "CCOc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)cc(OCC)c1-n1ccnc1", "properties": {"plogp": {"source": 1.54, "target": 2.91, "change": 1.37}, "qed": {"source": 0.52, "target": 0.55, "change": 0.03}, "drd2": {"source": 0.05, "target": 0.54, "change": 0.49}, "bbbp": {"source": 0.42, "target": 0.9, "change": 0.48}... | bbbp+drd2+plogp | CCOc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)cc(OCC)c1-n1ccnc1 | CCOc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)ccc1-c1ccc(F)cc1 | {
"plogp": {
"source": 1.54,
"target": 2.91,
"change": 1.37
},
"qed": {
"source": 0.52,
"target": 0.55,
"change": 0.03
},
"drd2": {
"source": 0.05,
"target": 0.54,
"change": 0.49
},
"bbbp": {
"source": 0.42,
"target": 0.9,
"change": 0.48
},
"mutagenicity... | 1 | train | seen | CCOc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)ccc1-c1ccc(F)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:55e6fc3c766c296e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(N2CCCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (p... | <SMILES> COc1cc(N2CCN(CCS(C)(=O)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1 </SMILES> | {"source_smiles": "COc1cc(N2CCCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1", "properties": {"plogp": {"source": -1.64, "target": 1.1, "change": 2.74}, "qed": {"source": 0.45, "target": 0.36, "change": -0.09}, "drd2": {"source": 0.01, "target": 0.22, "change": 0.21}, "bbbp": {"source": 0.35, "target": 0.55, "change":... | bbbp+drd2+plogp | COc1cc(N2CCCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1 | COc1cc(N2CCN(CCS(C)(=O)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1 | {
"plogp": {
"source": -1.64,
"target": 1.1,
"change": 2.74
},
"qed": {
"source": 0.45,
"target": 0.36,
"change": -0.09
},
"drd2": {
"source": 0.01,
"target": 0.22,
"change": 0.21
},
"bbbp": {
"source": 0.35,
"target": 0.55,
"change": 0.2
},
"mutagenicit... | 4 | train | seen | COc1cc(N2CCN(CCS(C)(=O)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1 | bbbp+drd2+plogp |
mumoinstruct:train:cd15e7f3735f3912 | 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> O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCC(N2CCC2)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": 1.45, "change": 2.22}, "qed": {"source": 0.52, "target": 0.62, "change": 0.1}, "drd2": {"source": 0.03, "target": 0.55, "change": 0.52}, "bbbp": {"source": 0.63, "target": 0.92, "chan... | bbbp+drd2+plogp | O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCC2(CC1)NCNC2=O | O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCC(N2CCC2)CC1 | {
"plogp": {
"source": -0.77,
"target": 1.45,
"change": 2.22
},
"qed": {
"source": 0.52,
"target": 0.62,
"change": 0.1
},
"drd2": {
"source": 0.03,
"target": 0.55,
"change": 0.52
},
"bbbp": {
"source": 0.63,
"target": 0.92,
"change": 0.29
},
"mutagenicit... | 0 | train | seen | O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCC(N2CCC2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:242fa31084eb20e0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(c1cc2cc(Nc3nccc(-c4ccccn4)n3)ccc2[nH]1)N1CCN(C(=O)C2CCCO2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffic... | <SMILES> CCN1CCC(N2CCN(C(=O)c3cc4cc(Nc5nccc(-c6ccccn6)n5)ccc4[nH]3)CC2)CC1 </SMILES> | {"source_smiles": "O=C(c1cc2cc(Nc3nccc(-c4ccccn4)n3)ccc2[nH]1)N1CCN(C(=O)C2CCCO2)CC1", "properties": {"plogp": {"source": 0.64, "target": 1.69, "change": 1.05}, "qed": {"source": 0.43, "target": 0.4, "change": -0.03}, "drd2": {"source": 0.01, "target": 0.31, "change": 0.3}, "bbbp": {"source": 0.29, "target": 0.76, "cha... | bbbp+drd2+plogp | O=C(c1cc2cc(Nc3nccc(-c4ccccn4)n3)ccc2[nH]1)N1CCN(C(=O)C2CCCO2)CC1 | CCN1CCC(N2CCN(C(=O)c3cc4cc(Nc5nccc(-c6ccccn6)n5)ccc4[nH]3)CC2)CC1 | {
"plogp": {
"source": 0.64,
"target": 1.69,
"change": 1.05
},
"qed": {
"source": 0.43,
"target": 0.4,
"change": -0.03
},
"drd2": {
"source": 0.01,
"target": 0.31,
"change": 0.3
},
"bbbp": {
"source": 0.29,
"target": 0.76,
"change": 0.47
},
"mutagenicity... | 4 | train | seen | CCN1CCC(N2CCN(C(=O)c3cc4cc(Nc5nccc(-c6ccccn6)n5)ccc4[nH]3)CC2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:a96156396523a8e9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cccc(OCC(O)CN2CCN(CCO)CC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your respon... | <SMILES> COc1cccc(OCC(O)CN2CCN(c3ccc(Cl)cc3)CC2)c1 </SMILES> | {"source_smiles": "COc1cccc(OCC(O)CN2CCN(CCO)CC2)c1", "properties": {"plogp": {"source": -0.74, "target": 1.34, "change": 2.08}, "qed": {"source": 0.71, "target": 0.8, "change": 0.09}, "drd2": {"source": 0.0, "target": 0.39, "change": 0.39}, "bbbp": {"source": 0.59, "target": 0.89, "change": 0.3}, "mutagenicity": {"sou... | bbbp+drd2+plogp | COc1cccc(OCC(O)CN2CCN(CCO)CC2)c1 | COc1cccc(OCC(O)CN2CCN(c3ccc(Cl)cc3)CC2)c1 | {
"plogp": {
"source": -0.74,
"target": 1.34,
"change": 2.08
},
"qed": {
"source": 0.71,
"target": 0.8,
"change": 0.09
},
"drd2": {
"source": 0,
"target": 0.39,
"change": 0.39
},
"bbbp": {
"source": 0.59,
"target": 0.89,
"change": 0.3
},
"mutagenicity": ... | 5 | train | seen | COc1cccc(OCC(O)CN2CCN(c3ccc(Cl)cc3)CC2)c1 | bbbp+drd2+plogp |
mumoinstruct:train:8163f2a609aa530b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1c(Nc2c(C#N)cncc2C=CCCN2CCC(NS(=O)(=O)c3ccccc3)CC2)ccc2[nH]ccc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffi... | <SMILES> Cc1c(Nc2c(C#N)cncc2C=CCCN2CCC(c3ccccc3)CC2)ccc2[nH]ccc12 </SMILES> | {"source_smiles": "Cc1c(Nc2c(C#N)cncc2C=CCCN2CCC(NS(=O)(=O)c3ccccc3)CC2)ccc2[nH]ccc12", "properties": {"plogp": {"source": 2.29, "target": 3.42, "change": 1.13}, "qed": {"source": 0.26, "target": 0.32, "change": 0.06}, "drd2": {"source": 0.24, "target": 0.75, "change": 0.51}, "bbbp": {"source": 0.67, "target": 0.89, "c... | bbbp+drd2+plogp | Cc1c(Nc2c(C#N)cncc2C=CCCN2CCC(NS(=O)(=O)c3ccccc3)CC2)ccc2[nH]ccc12 | Cc1c(Nc2c(C#N)cncc2C=CCCN2CCC(c3ccccc3)CC2)ccc2[nH]ccc12 | {
"plogp": {
"source": 2.29,
"target": 3.42,
"change": 1.13
},
"qed": {
"source": 0.26,
"target": 0.32,
"change": 0.06
},
"drd2": {
"source": 0.24,
"target": 0.75,
"change": 0.51
},
"bbbp": {
"source": 0.67,
"target": 0.89,
"change": 0.22
},
"mutagenicit... | 2 | train | seen | Cc1c(Nc2c(C#N)cncc2C=CCCN2CCC(c3ccccc3)CC2)ccc2[nH]ccc12 | bbbp+drd2+plogp |
mumoinstruct:train:82367668248c719d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccn(C)n5)C4)CC3C(=O)O)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (p... | <SMILES> COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccc(Br)cc5F)C4)CC3C(=O)O)c2c1 </SMILES> | {"source_smiles": "COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccn(C)n5)C4)CC3C(=O)O)c2c1", "properties": {"plogp": {"source": 0.1, "target": 1.77, "change": 1.67}, "qed": {"source": 0.51, "target": 0.35, "change": -0.16}, "drd2": {"source": 0.16, "target": 0.78, "change": 0.62}, "bbbp": {"source": 0.71, "target": 0.91, "change": ... | bbbp+drd2+plogp | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccn(C)n5)C4)CC3C(=O)O)c2c1 | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccc(Br)cc5F)C4)CC3C(=O)O)c2c1 | {
"plogp": {
"source": 0.1,
"target": 1.77,
"change": 1.67
},
"qed": {
"source": 0.51,
"target": 0.35,
"change": -0.16
},
"drd2": {
"source": 0.16,
"target": 0.78,
"change": 0.62
},
"bbbp": {
"source": 0.71,
"target": 0.91,
"change": 0.2
},
"mutagenicity... | 2 | train | seen | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccc(Br)cc5F)C4)CC3C(=O)O)c2c1 | bbbp+drd2+plogp |
mumoinstruct:train:c62504ffe28ab6bc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=[N+]([O-])c1ccc(OCC(O)CN2CCN(c3ccccn3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized lo... | <SMILES> OC(COc1ccc2cc(Br)ccc2c1)CN1CCN(c2ccccn2)CC1 </SMILES> | {"source_smiles": "O=[N+]([O-])c1ccc(OCC(O)CN2CCN(c3ccccn3)CC2)cc1", "properties": {"plogp": {"source": 0.18, "target": 1.49, "change": 1.31}, "qed": {"source": 0.59, "target": 0.63, "change": 0.04}, "drd2": {"source": 0.0, "target": 0.46, "change": 0.46}, "bbbp": {"source": 0.63, "target": 0.91, "change": 0.28}, "muta... | bbbp+drd2+plogp | O=[N+]([O-])c1ccc(OCC(O)CN2CCN(c3ccccn3)CC2)cc1 | OC(COc1ccc2cc(Br)ccc2c1)CN1CCN(c2ccccn2)CC1 | {
"plogp": {
"source": 0.18,
"target": 1.49,
"change": 1.31
},
"qed": {
"source": 0.59,
"target": 0.63,
"change": 0.04
},
"drd2": {
"source": 0,
"target": 0.46,
"change": 0.46
},
"bbbp": {
"source": 0.63,
"target": 0.91,
"change": 0.28
},
"mutagenicity":... | 5 | train | seen | OC(COc1ccc2cc(Br)ccc2c1)CN1CCN(c2ccccn2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:81040912b667a0c4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CON=C(CN(C)C(=O)c1cc(OC)cc(OC)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partiti... | <SMILES> CON=C(COCc1ccc2ccccc2c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 </SMILES> | {"source_smiles": "CON=C(CN(C)C(=O)c1cc(OC)cc(OC)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1", "properties": {"plogp": {"source": 2.39, "target": 3.63, "change": 1.24}, "qed": {"source": 0.19, "target": 0.14, "change": -0.05}, "drd2": {"source": 0.2, "target": 0.44, "change": 0.24}, "bbbp": {"source": 0.44, "target":... | bbbp+drd2+plogp | CON=C(CN(C)C(=O)c1cc(OC)cc(OC)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 | CON=C(COCc1ccc2ccccc2c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 | {
"plogp": {
"source": 2.39,
"target": 3.63,
"change": 1.24
},
"qed": {
"source": 0.19,
"target": 0.14,
"change": -0.05
},
"drd2": {
"source": 0.2,
"target": 0.44,
"change": 0.24
},
"bbbp": {
"source": 0.44,
"target": 0.69,
"change": 0.25
},
"mutagenicit... | 4 | train | seen | CON=C(COCc1ccc2ccccc2c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 | bbbp+drd2+plogp |
mumoinstruct:train:3066d1f5bf7dfc16 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNC(=O)Cc1ccc(Oc2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)ncc2C(F)(F)F)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeff... | <SMILES> COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc(Cl)c2)n1 </SMILES> | {"source_smiles": "CNC(=O)Cc1ccc(Oc2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)ncc2C(F)(F)F)cc1", "properties": {"plogp": {"source": 1.74, "target": 2.84, "change": 1.1}, "qed": {"source": 0.35, "target": 0.41, "change": 0.06}, "drd2": {"source": 0.1, "target": 0.57, "change": 0.47}, "bbbp": {"source": 0.53, "target": 0.76, "ch... | bbbp+drd2+plogp | CNC(=O)Cc1ccc(Oc2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)ncc2C(F)(F)F)cc1 | COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc(Cl)c2)n1 | {
"plogp": {
"source": 1.74,
"target": 2.84,
"change": 1.1
},
"qed": {
"source": 0.35,
"target": 0.41,
"change": 0.06
},
"drd2": {
"source": 0.1,
"target": 0.57,
"change": 0.47
},
"bbbp": {
"source": 0.53,
"target": 0.76,
"change": 0.23
},
"mutagenicity"... | 4 | train | seen | COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc(Cl)c2)n1 | bbbp+drd2+plogp |
mumoinstruct:train:96203e73c6951319 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1nc2cc(-n3ncc(C(=O)c4cc5cc(C(=O)N6CCOCC6)ccc5[nH]4)c3N)ccc2[nH]1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffi... | <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)N6CCOCC6)ccc5[nH]4)c3N)ccc2[nH]1", "properties": {"plogp": {"source": 0.72, "target": 2.06, "change": 1.34}, "qed": {"source": 0.35, "target": 0.31, "change": -0.04}, "drd2": {"source": 0.01, "target": 0.23, "change": 0.22}, "bbbp": {"source": 0.21, "target": 0.52, "... | bbbp+drd2+plogp | Cc1nc2cc(-n3ncc(C(=O)c4cc5cc(C(=O)N6CCOCC6)ccc5[nH]4)c3N)ccc2[nH]1 | Cc1nc2cc(-n3ncc(C(=O)c4cc5cc(C6CCN(C(C)C)CC6)ccc5[nH]4)c3N)ccc2[nH]1 | {
"plogp": {
"source": 0.72,
"target": 2.06,
"change": 1.34
},
"qed": {
"source": 0.35,
"target": 0.31,
"change": -0.04
},
"drd2": {
"source": 0.01,
"target": 0.23,
"change": 0.22
},
"bbbp": {
"source": 0.21,
"target": 0.52,
"change": 0.31
},
"mutagenici... | 2 | train | seen | Cc1nc2cc(-n3ncc(C(=O)c4cc5cc(C6CCN(C(C)C)CC6)ccc5[nH]4)c3N)ccc2[nH]1 | bbbp+drd2+plogp |
mumoinstruct:train:e7165b75a2a63d39 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(OC6OC(C(=O)O)C(O)C(O)C6O)c4OC2C(O)C=CC3C1C5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (... | <SMILES> CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(OC6OC(C(=O)O)C(O)C(O)C6O)c4OC2C(O)C=CC3C1C5", "properties": {"plogp": {"source": -30.29, "target": -27.85, "change": 2.44}, "qed": {"source": 0.35, "target": 0.7, "change": 0.35}, "drd2": {"source": 0.02, "target": 0.62, "change": 0.6}, "bbbp": {"source": 0.51, "target": 0.96, "change... | bbbp+drd2+plogp | CN1CCC23c4c5ccc(OC6OC(C(=O)O)C(O)C(O)C6O)c4OC2C(O)C=CC3C1C5 | CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5 | {
"plogp": {
"source": -30.29,
"target": -27.85,
"change": 2.44
},
"qed": {
"source": 0.35,
"target": 0.7,
"change": 0.35
},
"drd2": {
"source": 0.02,
"target": 0.62,
"change": 0.6
},
"bbbp": {
"source": 0.51,
"target": 0.96,
"change": 0.45
},
"mutagenic... | 1 | train | seen | CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5 | bbbp+drd2+plogp |
mumoinstruct:train:084f7890aa176c4d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Clc1ccc2c(NCCCNc3nc(NCCCN4CCOCC4)nc(N4CCOCC4)n3)ccnc2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pena... | <SMILES> Clc1ccc2c(NCCCN3CCN(c4ccccc4)CC3)ccnc2c1 </SMILES> | {"source_smiles": "Clc1ccc2c(NCCCNc3nc(NCCCN4CCOCC4)nc(N4CCOCC4)n3)ccnc2c1", "properties": {"plogp": {"source": 0.86, "target": 2.84, "change": 1.98}, "qed": {"source": 0.29, "target": 0.64, "change": 0.35}, "drd2": {"source": 0.07, "target": 0.99, "change": 0.92}, "bbbp": {"source": 0.72, "target": 0.99, "change": 0.2... | bbbp+drd2+plogp | Clc1ccc2c(NCCCNc3nc(NCCCN4CCOCC4)nc(N4CCOCC4)n3)ccnc2c1 | Clc1ccc2c(NCCCN3CCN(c4ccccc4)CC3)ccnc2c1 | {
"plogp": {
"source": 0.86,
"target": 2.84,
"change": 1.98
},
"qed": {
"source": 0.29,
"target": 0.64,
"change": 0.35
},
"drd2": {
"source": 0.07,
"target": 0.99,
"change": 0.92
},
"bbbp": {
"source": 0.72,
"target": 0.99,
"change": 0.27
},
"mutagenicit... | 0 | train | seen | Clc1ccc2c(NCCCN3CCN(c4ccccc4)CC3)ccnc2c1 | bbbp+drd2+plogp |
mumoinstruct:train:ae68a1d448355abc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC(c2c(O)cc(O)c3c2OC(=Cc2ccc(S(N)(=O)=O)cc2)C3=O)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pen... | <SMILES> CN1CCC(c2c(O)cc(O)c3c2OC(=Cc2ccccc2Cl)C3=O)CC1 </SMILES> | {"source_smiles": "CN1CCC(c2c(O)cc(O)c3c2OC(=Cc2ccc(S(N)(=O)=O)cc2)C3=O)CC1", "properties": {"plogp": {"source": 0.23, "target": 1.7, "change": 1.47}, "qed": {"source": 0.64, "target": 0.76, "change": 0.12}, "drd2": {"source": 0.21, "target": 0.82, "change": 0.61}, "bbbp": {"source": 0.5, "target": 0.79, "change": 0.29... | bbbp+drd2+plogp | CN1CCC(c2c(O)cc(O)c3c2OC(=Cc2ccc(S(N)(=O)=O)cc2)C3=O)CC1 | CN1CCC(c2c(O)cc(O)c3c2OC(=Cc2ccccc2Cl)C3=O)CC1 | {
"plogp": {
"source": 0.23,
"target": 1.7,
"change": 1.47
},
"qed": {
"source": 0.64,
"target": 0.76,
"change": 0.12
},
"drd2": {
"source": 0.21,
"target": 0.82,
"change": 0.61
},
"bbbp": {
"source": 0.5,
"target": 0.79,
"change": 0.29
},
"mutagenicity"... | 4 | train | seen | CN1CCC(c2c(O)cc(O)c3c2OC(=Cc2ccccc2Cl)C3=O)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:37a29042d1d0c9b8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#Cc1ccc(-c2ccc(OCCCN3CCC(O)C3)cc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your ... | <SMILES> CC1CCCN(CCCOc2ccc(-c3ccc(C#N)cc3)cc2)C1 </SMILES> | {"source_smiles": "N#Cc1ccc(-c2ccc(OCCCN3CCC(O)C3)cc2)cc1", "properties": {"plogp": {"source": 1.36, "target": 2.56, "change": 1.2}, "qed": {"source": 0.83, "target": 0.72, "change": -0.11}, "drd2": {"source": 0.25, "target": 0.76, "change": 0.51}, "bbbp": {"source": 0.54, "target": 0.92, "change": 0.38}, "mutagenicity... | bbbp+drd2+plogp | N#Cc1ccc(-c2ccc(OCCCN3CCC(O)C3)cc2)cc1 | CC1CCCN(CCCOc2ccc(-c3ccc(C#N)cc3)cc2)C1 | {
"plogp": {
"source": 1.36,
"target": 2.56,
"change": 1.2
},
"qed": {
"source": 0.83,
"target": 0.72,
"change": -0.11
},
"drd2": {
"source": 0.25,
"target": 0.76,
"change": 0.51
},
"bbbp": {
"source": 0.54,
"target": 0.92,
"change": 0.38
},
"mutagenicit... | 4 | train | seen | CC1CCCN(CCCOc2ccc(-c3ccc(C#N)cc3)cc2)C1 | bbbp+drd2+plogp |
mumoinstruct:train:f189d287126e7522 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient... | <SMILES> O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccc(Br)cc1 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -19.07, "change": 2.53}, "qed": {"source": 0.34, "target": 0.57, "change": 0.23}, "drd2": {"source": 0.06, "target": 0.95, "change": 0.89}, "bbbp": {"source": 0.52, "target": 0.82, "cha... | bbbp+drd2+plogp | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccc(Br)cc1 | {
"plogp": {
"source": -21.6,
"target": -19.07,
"change": 2.53
},
"qed": {
"source": 0.34,
"target": 0.57,
"change": 0.23
},
"drd2": {
"source": 0.06,
"target": 0.95,
"change": 0.89
},
"bbbp": {
"source": 0.52,
"target": 0.82,
"change": 0.3
},
"mutagenic... | 1 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccc(Br)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:476ca5fdf43d8b47 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCN(Cc5ccncn5)C4)cc23)ccn1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pena... | <SMILES> Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCN(Cc5ccccc5F)C4)cc23)ccn1 </SMILES> | {"source_smiles": "Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCN(Cc5ccncn5)C4)cc23)ccn1", "properties": {"plogp": {"source": 0.62, "target": 1.79, "change": 1.17}, "qed": {"source": 0.51, "target": 0.48, "change": -0.03}, "drd2": {"source": 0.1, "target": 0.43, "change": 0.33}, "bbbp": {"source": 0.54, "target": 0.9, "change": 0.36... | bbbp+drd2+plogp | Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCN(Cc5ccncn5)C4)cc23)ccn1 | Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCN(Cc5ccccc5F)C4)cc23)ccn1 | {
"plogp": {
"source": 0.62,
"target": 1.79,
"change": 1.17
},
"qed": {
"source": 0.51,
"target": 0.48,
"change": -0.03
},
"drd2": {
"source": 0.1,
"target": 0.43,
"change": 0.33
},
"bbbp": {
"source": 0.54,
"target": 0.9,
"change": 0.36
},
"mutagenicity... | 2 | train | seen | Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCN(Cc5ccccc5F)C4)cc23)ccn1 | bbbp+drd2+plogp |
mumoinstruct:train:6b6d1543f5271359 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)COc1cccc2c(CC(C)NCC(O)c3cccc(Cl)c3)c[nH]c12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized... | <SMILES> CC(Cc1c[nH]c2cc(Cl)ccc12)NCC(O)c1cccc(Cl)c1 </SMILES> | {"source_smiles": "COC(=O)COc1cccc2c(CC(C)NCC(O)c3cccc(Cl)c3)c[nH]c12", "properties": {"plogp": {"source": 0.89, "target": 1.92, "change": 1.03}, "qed": {"source": 0.46, "target": 0.59, "change": 0.13}, "drd2": {"source": 0.21, "target": 0.78, "change": 0.57}, "bbbp": {"source": 0.58, "target": 0.82, "change": 0.24}, "... | bbbp+drd2+plogp | COC(=O)COc1cccc2c(CC(C)NCC(O)c3cccc(Cl)c3)c[nH]c12 | CC(Cc1c[nH]c2cc(Cl)ccc12)NCC(O)c1cccc(Cl)c1 | {
"plogp": {
"source": 0.89,
"target": 1.92,
"change": 1.03
},
"qed": {
"source": 0.46,
"target": 0.59,
"change": 0.13
},
"drd2": {
"source": 0.21,
"target": 0.78,
"change": 0.57
},
"bbbp": {
"source": 0.58,
"target": 0.82,
"change": 0.24
},
"mutagenicit... | 1 | train | seen | CC(Cc1c[nH]c2cc(Cl)ccc12)NCC(O)c1cccc(Cl)c1 | bbbp+drd2+plogp |
mumoinstruct:train:8eb227da3f427af2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(N2CCN(CC(=O)N(C)OC)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partit... | <SMILES> COc1cc(N2CCN(CC3CC3)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1 </SMILES> | {"source_smiles": "COc1cc(N2CCN(CC(=O)N(C)OC)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1", "properties": {"plogp": {"source": 0.98, "target": 2.16, "change": 1.18}, "qed": {"source": 0.36, "target": 0.4, "change": 0.04}, "drd2": {"source": 0.16, "target": 0.76, "change": 0.6}, "bbbp": {"source": 0.63, "target": ... | bbbp+drd2+plogp | COc1cc(N2CCN(CC(=O)N(C)OC)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1 | COc1cc(N2CCN(CC3CC3)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1 | {
"plogp": {
"source": 0.98,
"target": 2.16,
"change": 1.18
},
"qed": {
"source": 0.36,
"target": 0.4,
"change": 0.04
},
"drd2": {
"source": 0.16,
"target": 0.76,
"change": 0.6
},
"bbbp": {
"source": 0.63,
"target": 0.88,
"change": 0.25
},
"mutagenicity"... | 1 | train | seen | COc1cc(N2CCN(CC3CC3)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1 | 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> NC(S)=Nc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4", "properties": {"plogp": {"source": -28.81, "target": -19.63, "change": 9.18}, "qed": {"source": 0.26, "target": 0.22, "change": -0.04}, "drd2": {"source": 0.04, "target": 0.86, "change": 0.82}, "bbbp": {"source": 0... | bbbp+drd2+plogp | Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 | NC(S)=Nc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -28.81,
"target": -19.63,
"change": 9.18
},
"qed": {
"source": 0.26,
"target": 0.22,
"change": -0.04
},
"drd2": {
"source": 0.04,
"target": 0.86,
"change": 0.82
},
"bbbp": {
"source": 0.57,
"target": 0.87,
"change": 0.3
},
"mutagen... | 1 | train | seen | NC(S)=Nc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | bbbp+drd2+plogp |
mumoinstruct:train:b4ff4b10ce1ae31e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Cc1ccc[n+]([O-])c1)N1CCN(C2c3ccc(Cl)cc3CCc3ccc[n+]([O-])c32)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeff... | <SMILES> O=C(Cc1ccc[n+]([O-])c1)N1CCN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1 </SMILES> | {"source_smiles": "O=C(Cc1ccc[n+]([O-])c1)N1CCN(C2c3ccc(Cl)cc3CCc3ccc[n+]([O-])c32)CC1", "properties": {"plogp": {"source": -4.13, "target": -2.82, "change": 1.31}, "qed": {"source": 0.44, "target": 0.38, "change": -0.06}, "drd2": {"source": 0.21, "target": 0.54, "change": 0.33}, "bbbp": {"source": 0.61, "target": 0.88... | bbbp+drd2+plogp | O=C(Cc1ccc[n+]([O-])c1)N1CCN(C2c3ccc(Cl)cc3CCc3ccc[n+]([O-])c32)CC1 | O=C(Cc1ccc[n+]([O-])c1)N1CCN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1 | {
"plogp": {
"source": -4.13,
"target": -2.82,
"change": 1.31
},
"qed": {
"source": 0.44,
"target": 0.38,
"change": -0.06
},
"drd2": {
"source": 0.21,
"target": 0.54,
"change": 0.33
},
"bbbp": {
"source": 0.61,
"target": 0.88,
"change": 0.27
},
"mutageni... | 2 | train | seen | O=C(Cc1ccc[n+]([O-])c1)N1CCN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:b784c0453628f3c0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NNC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your ... | <SMILES> OC(CNCCOc1ccc(Cl)cc1)COc1ccccc1 </SMILES> | {"source_smiles": "NNC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1", "properties": {"plogp": {"source": -0.55, "target": 1.39, "change": 1.94}, "qed": {"source": 0.18, "target": 0.7, "change": 0.52}, "drd2": {"source": 0.32, "target": 0.85, "change": 0.53}, "bbbp": {"source": 0.33, "target": 0.54, "change": 0.21}, "mutagenicity... | bbbp+drd2+plogp | NNC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1 | OC(CNCCOc1ccc(Cl)cc1)COc1ccccc1 | {
"plogp": {
"source": -0.55,
"target": 1.39,
"change": 1.94
},
"qed": {
"source": 0.18,
"target": 0.7,
"change": 0.52
},
"drd2": {
"source": 0.32,
"target": 0.85,
"change": 0.53
},
"bbbp": {
"source": 0.33,
"target": 0.54,
"change": 0.21
},
"mutagenicit... | 5 | train | seen | OC(CNCCOc1ccc(Cl)cc1)COc1ccccc1 | bbbp+drd2+plogp |
mumoinstruct:train:31f19915af83a2cf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1NC1CCC(NC(=O)C(C)N)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffici... | <SMILES> CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1NC1CCC(CN2CCN(C)CC2)CC1 </SMILES> | {"source_smiles": "CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1NC1CCC(NC(=O)C(C)N)CC1", "properties": {"plogp": {"source": 1.47, "target": 2.68, "change": 1.21}, "qed": {"source": 0.35, "target": 0.39, "change": 0.04}, "drd2": {"source": 0.03, "target": 0.32, "change": 0.29}, "bbbp": {"source": 0.41, "target": 0.77, "cha... | bbbp+drd2+plogp | CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1NC1CCC(NC(=O)C(C)N)CC1 | CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1NC1CCC(CN2CCN(C)CC2)CC1 | {
"plogp": {
"source": 1.47,
"target": 2.68,
"change": 1.21
},
"qed": {
"source": 0.35,
"target": 0.39,
"change": 0.04
},
"drd2": {
"source": 0.03,
"target": 0.32,
"change": 0.29
},
"bbbp": {
"source": 0.41,
"target": 0.77,
"change": 0.36
},
"mutagenicit... | 1 | train | seen | CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1NC1CCC(CN2CCN(C)CC2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:153b76c9d2eb2179 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)NN=CO)cn1c23 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penaliz... | <SMILES> CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)NCc4ccco4)cn1c23 </SMILES> | {"source_smiles": "CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)NN=CO)cn1c23", "properties": {"plogp": {"source": -1.34, "target": -0.07, "change": 1.27}, "qed": {"source": 0.45, "target": 0.67, "change": 0.22}, "drd2": {"source": 0.09, "target": 0.32, "change": 0.23}, "bbbp": {"source": 0.25, "target": 0.58, "change": 0.33... | bbbp+drd2+plogp | CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)NN=CO)cn1c23 | CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)NCc4ccco4)cn1c23 | {
"plogp": {
"source": -1.34,
"target": -0.07,
"change": 1.27
},
"qed": {
"source": 0.45,
"target": 0.67,
"change": 0.22
},
"drd2": {
"source": 0.09,
"target": 0.32,
"change": 0.23
},
"bbbp": {
"source": 0.25,
"target": 0.58,
"change": 0.33
},
"mutagenic... | 2 | train | seen | CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)NCc4ccco4)cn1c23 | bbbp+drd2+plogp |
mumoinstruct:train:d9dd52d66590af46 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)CCN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
You... | <SMILES> O=C(CCN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1)c1ccc(Br)cc1 </SMILES> | {"source_smiles": "O=C(O)CCN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1", "properties": {"plogp": {"source": 1.68, "target": 3.28, "change": 1.6}, "qed": {"source": 0.74, "target": 0.34, "change": -0.4}, "drd2": {"source": 0.01, "target": 0.67, "change": 0.66}, "bbbp": {"source": 0.71, "target": 0.91, "change": 0.2}, "mutagenicity... | bbbp+drd2+plogp | O=C(O)CCN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1 | O=C(CCN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1)c1ccc(Br)cc1 | {
"plogp": {
"source": 1.68,
"target": 3.28,
"change": 1.6
},
"qed": {
"source": 0.74,
"target": 0.34,
"change": -0.4
},
"drd2": {
"source": 0.01,
"target": 0.67,
"change": 0.66
},
"bbbp": {
"source": 0.71,
"target": 0.91,
"change": 0.2
},
"mutagenicity"... | 4 | train | seen | O=C(CCN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1)c1ccc(Br)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:7226d92d58a0d1c3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CO)N1CCN(c2ccc(N3CC(Cn4ccnn4)OC3=O)cc2F)CCN1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized l... | <SMILES> Nc1cccc(CN2CCN(c3ccc(N4CC(Cn5ccnn5)OC4=O)cc3F)CC2)c1 </SMILES> | {"source_smiles": "O=C(CO)N1CCN(c2ccc(N3CC(Cn4ccnn4)OC3=O)cc2F)CCN1", "properties": {"plogp": {"source": -5.95, "target": 0.04, "change": 5.99}, "qed": {"source": 0.67, "target": 0.58, "change": -0.09}, "drd2": {"source": 0.0, "target": 0.45, "change": 0.45}, "bbbp": {"source": 0.17, "target": 0.62, "change": 0.45}, "m... | bbbp+drd2+plogp | O=C(CO)N1CCN(c2ccc(N3CC(Cn4ccnn4)OC3=O)cc2F)CCN1 | Nc1cccc(CN2CCN(c3ccc(N4CC(Cn5ccnn5)OC4=O)cc3F)CC2)c1 | {
"plogp": {
"source": -5.95,
"target": 0.04,
"change": 5.99
},
"qed": {
"source": 0.67,
"target": 0.58,
"change": -0.09
},
"drd2": {
"source": 0,
"target": 0.45,
"change": 0.45
},
"bbbp": {
"source": 0.17,
"target": 0.62,
"change": 0.45
},
"mutagenicity... | 2 | train | seen | Nc1cccc(CN2CCN(c3ccc(N4CC(Cn5ccnn5)OC4=O)cc3F)CC2)c1 | bbbp+drd2+plogp |
mumoinstruct:train:e66748a220acdd55 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OCC(c1ccccc1)N1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penaliz... | <SMILES> Fc1cc(F)cc(CCN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1 </SMILES> | {"source_smiles": "OCC(c1ccccc1)N1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1", "properties": {"plogp": {"source": 0.59, "target": 1.59, "change": 1.0}, "qed": {"source": 0.45, "target": 0.44, "change": -0.01}, "drd2": {"source": 0.4, "target": 0.72, "change": 0.32}, "bbbp": {"source": 0.59, "target": 0.87, "change": 0.28}, ... | bbbp+drd2+plogp | OCC(c1ccccc1)N1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 | Fc1cc(F)cc(CCN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1 | {
"plogp": {
"source": 0.59,
"target": 1.59,
"change": 1
},
"qed": {
"source": 0.45,
"target": 0.44,
"change": -0.01
},
"drd2": {
"source": 0.4,
"target": 0.72,
"change": 0.32
},
"bbbp": {
"source": 0.59,
"target": 0.87,
"change": 0.28
},
"mutagenicity":... | 0 | train | seen | Fc1cc(F)cc(CCN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1 | bbbp+drd2+plogp |
mumoinstruct:train:1f94114eb0bb79c9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(S(=O)(=O)n2cc3c4c2C(=O)C(NCCc2c[nH]c5ccccc25)=CC4=NCC3)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffic... | <SMILES> O=C1C(NCCc2c[nH]c3ccccc23)=CC2=NCCc3c[nH]c1c32 </SMILES> | {"source_smiles": "Cc1ccc(S(=O)(=O)n2cc3c4c2C(=O)C(NCCc2c[nH]c5ccccc25)=CC4=NCC3)cc1", "properties": {"plogp": {"source": -16.43, "target": 0.29, "change": 16.72}, "qed": {"source": 0.44, "target": 0.69, "change": 0.25}, "drd2": {"source": 0.01, "target": 0.25, "change": 0.24}, "bbbp": {"source": 0.58, "target": 0.92, ... | bbbp+drd2+plogp | Cc1ccc(S(=O)(=O)n2cc3c4c2C(=O)C(NCCc2c[nH]c5ccccc25)=CC4=NCC3)cc1 | O=C1C(NCCc2c[nH]c3ccccc23)=CC2=NCCc3c[nH]c1c32 | {
"plogp": {
"source": -16.43,
"target": 0.29,
"change": 16.72
},
"qed": {
"source": 0.44,
"target": 0.69,
"change": 0.25
},
"drd2": {
"source": 0.01,
"target": 0.25,
"change": 0.24
},
"bbbp": {
"source": 0.58,
"target": 0.92,
"change": 0.34
},
"mutageni... | 0 | train | seen | O=C1C(NCCc2c[nH]c3ccccc23)=CC2=NCCc3c[nH]c1c32 | bbbp+drd2+plogp |
mumoinstruct:train:a7446861e998eaf2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OCC(O)c1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Y... | <SMILES> CN1CCN(CC(c2ccccc2)c2nnc3n2-c2ccc(Cl)cc2C(c2ccccc2)=NC3)CC1 </SMILES> | {"source_smiles": "OCC(O)c1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2", "properties": {"plogp": {"source": -3.51, "target": -1.93, "change": 1.58}, "qed": {"source": 0.76, "target": 0.4, "change": -0.36}, "drd2": {"source": 0.0, "target": 0.47, "change": 0.47}, "bbbp": {"source": 0.63, "target": 0.88, "change": 0.25}, "mutagen... | bbbp+drd2+plogp | OCC(O)c1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2 | CN1CCN(CC(c2ccccc2)c2nnc3n2-c2ccc(Cl)cc2C(c2ccccc2)=NC3)CC1 | {
"plogp": {
"source": -3.51,
"target": -1.93,
"change": 1.58
},
"qed": {
"source": 0.76,
"target": 0.4,
"change": -0.36
},
"drd2": {
"source": 0,
"target": 0.47,
"change": 0.47
},
"bbbp": {
"source": 0.63,
"target": 0.88,
"change": 0.25
},
"mutagenicity... | 4 | train | seen | CN1CCN(CC(c2ccccc2)c2nnc3n2-c2ccc(Cl)cc2C(c2ccccc2)=NC3)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:c50e3ccd5add829b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=c1cccc2n1CC1CC2CN(CC(O)CN2CC3CC(C2)c2cccc(=O)n2C3)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penal... | <SMILES> O=c1cccc2n1CC1CC2CN(Cc2cccc(O)c2)C1 </SMILES> | {"source_smiles": "O=c1cccc2n1CC1CC2CN(CC(O)CN2CC3CC(C2)c2cccc(=O)n2C3)C1", "properties": {"plogp": {"source": -10.25, "target": -7.84, "change": 2.41}, "qed": {"source": 0.77, "target": 0.92, "change": 0.15}, "drd2": {"source": 0.06, "target": 0.33, "change": 0.27}, "bbbp": {"source": 0.5, "target": 0.96, "change": 0.... | bbbp+drd2+plogp | O=c1cccc2n1CC1CC2CN(CC(O)CN2CC3CC(C2)c2cccc(=O)n2C3)C1 | O=c1cccc2n1CC1CC2CN(Cc2cccc(O)c2)C1 | {
"plogp": {
"source": -10.25,
"target": -7.84,
"change": 2.41
},
"qed": {
"source": 0.77,
"target": 0.92,
"change": 0.15
},
"drd2": {
"source": 0.06,
"target": 0.33,
"change": 0.27
},
"bbbp": {
"source": 0.5,
"target": 0.96,
"change": 0.46
},
"mutagenic... | 2 | train | seen | O=c1cccc2n1CC1CC2CN(Cc2cccc(O)c2)C1 | bbbp+drd2+plogp |
mumoinstruct:train:eae2f4857f6aad41 | 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> Oc1ccc2[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": -19.32, "change": 1.02}, "qed": {"source": 0.16, "target": 0.5, "change": 0.34}, "drd2": {"source": 0.43, "target": 0.96, "change": 0.53}, "bbbp": {"source": 0.58, "target": 0.... | bbbp+drd2+plogp | N#CNC(N)=NCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | Oc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -20.34,
"target": -19.32,
"change": 1.02
},
"qed": {
"source": 0.16,
"target": 0.5,
"change": 0.34
},
"drd2": {
"source": 0.43,
"target": 0.96,
"change": 0.53
},
"bbbp": {
"source": 0.58,
"target": 0.88,
"change": 0.3
},
"mutagenic... | 0 | train | seen | Oc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | bbbp+drd2+plogp |
mumoinstruct:train:a8b6931f2f0f3e20 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[N+](CCO)(CCO)CC3)cc21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penal... | <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccc(N)cc4)CC3)cc21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[N+](CCO)(CCO)CC3)cc21", "properties": {"plogp": {"source": -1.32, "target": 1.21, "change": 2.53}, "qed": {"source": 0.58, "target": 0.61, "change": 0.03}, "drd2": {"source": 0.01, "target": 0.34, "change": 0.33}, "bbbp": {"source": 0.03, "target": 0.39, "change": 0.3... | bbbp+drd2+plogp | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[N+](CCO)(CCO)CC3)cc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccc(N)cc4)CC3)cc21 | {
"plogp": {
"source": -1.32,
"target": 1.21,
"change": 2.53
},
"qed": {
"source": 0.58,
"target": 0.61,
"change": 0.03
},
"drd2": {
"source": 0.01,
"target": 0.34,
"change": 0.33
},
"bbbp": {
"source": 0.03,
"target": 0.39,
"change": 0.36
},
"mutagenici... | 5 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccc(N)cc4)CC3)cc21 | bbbp+drd2+plogp |
mumoinstruct:train:8d18e832f543e515 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> c1c[nH]c(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penaliz... | <SMILES> CC(c1ccccc1)N1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 </SMILES> | {"source_smiles": "c1c[nH]c(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)n1", "properties": {"plogp": {"source": 0.36, "target": 1.4, "change": 1.04}, "qed": {"source": 0.51, "target": 0.5, "change": -0.01}, "drd2": {"source": 0.19, "target": 0.55, "change": 0.36}, "bbbp": {"source": 0.66, "target": 0.88, "change": 0.22}, ... | bbbp+drd2+plogp | c1c[nH]c(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)n1 | CC(c1ccccc1)N1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 | {
"plogp": {
"source": 0.36,
"target": 1.4,
"change": 1.04
},
"qed": {
"source": 0.51,
"target": 0.5,
"change": -0.01
},
"drd2": {
"source": 0.19,
"target": 0.55,
"change": 0.36
},
"bbbp": {
"source": 0.66,
"target": 0.88,
"change": 0.22
},
"mutagenicity... | 0 | train | seen | CC(c1ccccc1)N1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:e1cf58335884148b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNC(=O)C1Cc2ccccc2CN1C(=O)C(N)Cc1c(C)cc(O)cc1C </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized log... | <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1CCc2ccccc2C1 </SMILES> | {"source_smiles": "CNC(=O)C1Cc2ccccc2CN1C(=O)C(N)Cc1c(C)cc(O)cc1C", "properties": {"plogp": {"source": -0.63, "target": 0.57, "change": 1.2}, "qed": {"source": 0.75, "target": 0.91, "change": 0.16}, "drd2": {"source": 0.08, "target": 0.29, "change": 0.21}, "bbbp": {"source": 0.4, "target": 0.82, "change": 0.42}, "mutag... | bbbp+drd2+plogp | CNC(=O)C1Cc2ccccc2CN1C(=O)C(N)Cc1c(C)cc(O)cc1C | Cc1cc(O)cc(C)c1CC(N)C(=O)N1CCc2ccccc2C1 | {
"plogp": {
"source": -0.63,
"target": 0.57,
"change": 1.2
},
"qed": {
"source": 0.75,
"target": 0.91,
"change": 0.16
},
"drd2": {
"source": 0.08,
"target": 0.29,
"change": 0.21
},
"bbbp": {
"source": 0.4,
"target": 0.82,
"change": 0.42
},
"mutagenicity... | 5 | train | seen | Cc1cc(O)cc(C)c1CC(N)C(=O)N1CCc2ccccc2C1 | bbbp+drd2+plogp |
mumoinstruct:train:e1d5bd8fcf98365b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC(C(=O)NC1CC[NH+](C)CC1)c1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your resp... | <SMILES> CCC(C(=O)NC1CCN(C)CC1)c1ccccc1 </SMILES> | {"source_smiles": "CCC(C(=O)NC1CC[NH+](C)CC1)c1ccccc1", "properties": {"plogp": {"source": -1.63, "target": 0.96, "change": 2.59}, "qed": {"source": 0.83, "target": 0.9, "change": 0.07}, "drd2": {"source": 0.02, "target": 0.33, "change": 0.31}, "bbbp": {"source": 0.66, "target": 0.98, "change": 0.32}, "mutagenicity": {... | bbbp+drd2+plogp | CCC(C(=O)NC1CC[NH+](C)CC1)c1ccccc1 | CCC(C(=O)NC1CCN(C)CC1)c1ccccc1 | {
"plogp": {
"source": -1.63,
"target": 0.96,
"change": 2.59
},
"qed": {
"source": 0.83,
"target": 0.9,
"change": 0.07
},
"drd2": {
"source": 0.02,
"target": 0.33,
"change": 0.31
},
"bbbp": {
"source": 0.66,
"target": 0.98,
"change": 0.32
},
"mutagenicit... | 2 | train | seen | CCC(C(=O)NC1CCN(C)CC1)c1ccccc1 | bbbp+drd2+plogp |
mumoinstruct:train:f1c4de9114834500 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(OO)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pen... | <SMILES> OC(CCCN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1)c1ccc(Br)cc1 </SMILES> | {"source_smiles": "O=C(OO)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1", "properties": {"plogp": {"source": 1.9, "target": 2.92, "change": 1.02}, "qed": {"source": 0.3, "target": 0.41, "change": 0.11}, "drd2": {"source": 0.07, "target": 0.45, "change": 0.38}, "bbbp": {"source": 0.37, "target": 0.65, "change": 0.28... | bbbp+drd2+plogp | O=C(OO)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 | OC(CCCN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1)c1ccc(Br)cc1 | {
"plogp": {
"source": 1.9,
"target": 2.92,
"change": 1.02
},
"qed": {
"source": 0.3,
"target": 0.41,
"change": 0.11
},
"drd2": {
"source": 0.07,
"target": 0.45,
"change": 0.38
},
"bbbp": {
"source": 0.37,
"target": 0.65,
"change": 0.28
},
"mutagenicity"... | 5 | train | seen | OC(CCCN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1)c1ccc(Br)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:8f2f33a0bff1d04d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1C(=O)COCC12CCN(C(=O)c1cc3cc(Nc4nccc(-c5ccccn5)n4)ccc3[nH]1)CC2 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffic... | <SMILES> CN1CCC(CN2CCN(C(=O)c3cc4cc(Nc5nccc(-c6ccccn6)n5)ccc4[nH]3)CC2)CC1 </SMILES> | {"source_smiles": "CN1C(=O)COCC12CCN(C(=O)c1cc3cc(Nc4nccc(-c5ccccn5)n4)ccc3[nH]1)CC2", "properties": {"plogp": {"source": 0.19, "target": 1.59, "change": 1.4}, "qed": {"source": 0.44, "target": 0.41, "change": -0.03}, "drd2": {"source": 0.01, "target": 0.24, "change": 0.23}, "bbbp": {"source": 0.46, "target": 0.75, "ch... | bbbp+drd2+plogp | CN1C(=O)COCC12CCN(C(=O)c1cc3cc(Nc4nccc(-c5ccccn5)n4)ccc3[nH]1)CC2 | CN1CCC(CN2CCN(C(=O)c3cc4cc(Nc5nccc(-c6ccccn6)n5)ccc4[nH]3)CC2)CC1 | {
"plogp": {
"source": 0.19,
"target": 1.59,
"change": 1.4
},
"qed": {
"source": 0.44,
"target": 0.41,
"change": -0.03
},
"drd2": {
"source": 0.01,
"target": 0.24,
"change": 0.23
},
"bbbp": {
"source": 0.46,
"target": 0.75,
"change": 0.29
},
"mutagenicit... | 2 | train | seen | CN1CCC(CN2CCN(C(=O)c3cc4cc(Nc5nccc(-c6ccccn6)n5)ccc4[nH]3)CC2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:1a3a37c5786d6e65 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCNC(=O)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (p... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCC(C)CC4)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCNC(=O)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": 0.22, "target": 1.31, "change": 1.09}, "qed": {"source": 0.58, "target": 0.49, "change": -0.09}, "drd2": {"source": 0.0, "target": 0.31, "change": 0.31}, "bbbp": {"source": 0.36, "target": 0.74, "change": ... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CCNC(=O)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCC(C)CC4)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": 0.22,
"target": 1.31,
"change": 1.09
},
"qed": {
"source": 0.58,
"target": 0.49,
"change": -0.09
},
"drd2": {
"source": 0,
"target": 0.31,
"change": 0.31
},
"bbbp": {
"source": 0.36,
"target": 0.74,
"change": 0.38
},
"mutagenicity"... | 4 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCC(C)CC4)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:fac6fd4689fa0caa | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octano... | <SMILES> Cc1c(CC(C)C)[nH]c2c1CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 </SMILES> | {"source_smiles": "N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -29.18, "target": -19.21, "change": 9.97}, "qed": {"source": 0.16, "target": 0.68, "change": 0.52}, "drd2": {"source": 0.03, "target": 0.55, "change": 0.52}, "bbbp": {"sourc... | bbbp+drd2+plogp | N=C(N)N1CCC23c4c5ccc(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": -29.18,
"target": -19.21,
"change": 9.97
},
"qed": {
"source": 0.16,
"target": 0.68,
"change": 0.52
},
"drd2": {
"source": 0.03,
"target": 0.55,
"change": 0.52
},
"bbbp": {
"source": 0.3,
"target": 0.97,
"change": 0.67
},
"mutageni... | 2 | train | seen | Cc1c(CC(C)C)[nH]c2c1CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | bbbp+drd2+plogp |
mumoinstruct:train:d473c105dcf078a5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(-n2nc(Cn3nccn3)c3c2C(=O)N(c2ccc(-c4ccccc4CN4CCC(O)C4)cc2)CC3)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition ... | <SMILES> COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(-c4ccccc4CN4CCC(O)C4)cc2)CC3)cc1 </SMILES> | {"source_smiles": "COc1ccc(-n2nc(Cn3nccn3)c3c2C(=O)N(c2ccc(-c4ccccc4CN4CCC(O)C4)cc2)CC3)cc1", "properties": {"plogp": {"source": 0.79, "target": 2.06, "change": 1.27}, "qed": {"source": 0.3, "target": 0.34, "change": 0.04}, "drd2": {"source": 0.05, "target": 0.27, "change": 0.22}, "bbbp": {"source": 0.37, "target": 0.6... | bbbp+drd2+plogp | COc1ccc(-n2nc(Cn3nccn3)c3c2C(=O)N(c2ccc(-c4ccccc4CN4CCC(O)C4)cc2)CC3)cc1 | COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(-c4ccccc4CN4CCC(O)C4)cc2)CC3)cc1 | {
"plogp": {
"source": 0.79,
"target": 2.06,
"change": 1.27
},
"qed": {
"source": 0.3,
"target": 0.34,
"change": 0.04
},
"drd2": {
"source": 0.05,
"target": 0.27,
"change": 0.22
},
"bbbp": {
"source": 0.37,
"target": 0.62,
"change": 0.25
},
"mutagenicity... | 2 | train | seen | COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(-c4ccccc4CN4CCC(O)C4)cc2)CC3)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:ac3caac9bdb20d88 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC(O)Cc1cn(-c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)nn1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penal... | <SMILES> CN1CCC(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)CC1 </SMILES> | {"source_smiles": "CCC(O)Cc1cn(-c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)nn1", "properties": {"plogp": {"source": -2.99, "target": -1.89, "change": 1.1}, "qed": {"source": 0.59, "target": 0.82, "change": 0.23}, "drd2": {"source": 0.02, "target": 0.68, "change": 0.66}, "bbbp": {"source": 0.75, "target": 0.98, "change": 0.2... | bbbp+drd2+plogp | CCC(O)Cc1cn(-c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)nn1 | CN1CCC(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)CC1 | {
"plogp": {
"source": -2.99,
"target": -1.89,
"change": 1.1
},
"qed": {
"source": 0.59,
"target": 0.82,
"change": 0.23
},
"drd2": {
"source": 0.02,
"target": 0.68,
"change": 0.66
},
"bbbp": {
"source": 0.75,
"target": 0.98,
"change": 0.23
},
"mutagenici... | 4 | train | seen | CN1CCC(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:6b7443f373ffb2c7 | 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(Cc5cccs5)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": 3.41, "change": 2.02}, "qed": {"source": 0.32, "target": 0.44, "change": 0.12}, "drd2": {"source": 0.17, "target": 0.78, "change": 0.61}, "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(Cc5cccs5)CC4)cccc3[nH]2)cc1 | {
"plogp": {
"source": 1.39,
"target": 3.41,
"change": 2.02
},
"qed": {
"source": 0.32,
"target": 0.44,
"change": 0.12
},
"drd2": {
"source": 0.17,
"target": 0.78,
"change": 0.61
},
"bbbp": {
"source": 0.51,
"target": 0.92,
"change": 0.41
},
"mutagenicit... | 2 | train | seen | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccs5)CC4)cccc3[nH]2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:d34398578d2c3d5a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NCC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP... | <SMILES> CC(C)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 </SMILES> | {"source_smiles": "NCC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1", "properties": {"plogp": {"source": -0.07, "target": 1.26, "change": 1.33}, "qed": {"source": 0.88, "target": 0.85, "change": -0.03}, "drd2": {"source": 0.02, "target": 0.44, "change": 0.42}, "bbbp": {"source": 0.44, "target": 0.68, "change": 0.24}, "mut... | bbbp+drd2+plogp | NCC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 | CC(C)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | {
"plogp": {
"source": -0.07,
"target": 1.26,
"change": 1.33
},
"qed": {
"source": 0.88,
"target": 0.85,
"change": -0.03
},
"drd2": {
"source": 0.02,
"target": 0.44,
"change": 0.42
},
"bbbp": {
"source": 0.44,
"target": 0.68,
"change": 0.24
},
"mutagenic... | 0 | train | seen | CC(C)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:94772016f193bd1f | 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(C(C)=N)CC3)nc21 </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)nc21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(C)=N)CC3)nc21", "properties": {"plogp": {"source": -0.08, "target": 1.14, "change": 1.22}, "qed": {"source": 0.63, "target": 0.7, "change": 0.07}, "drd2": {"source": 0.0, "target": 0.22, "change": 0.22}, "bbbp": {"source": 0.32, "target": 0.63, "change": 0.31}, "mu... | bbbp+drd2+plogp | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(C)=N)CC3)nc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)nc21 | {
"plogp": {
"source": -0.08,
"target": 1.14,
"change": 1.22
},
"qed": {
"source": 0.63,
"target": 0.7,
"change": 0.07
},
"drd2": {
"source": 0,
"target": 0.22,
"change": 0.22
},
"bbbp": {
"source": 0.32,
"target": 0.63,
"change": 0.31
},
"mutagenicity":... | 5 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)nc21 | bbbp+drd2+plogp |
mumoinstruct:train:b086d09f795dcaf8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCc1cccnc1)C(=O)NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penaliz... | <SMILES> O=C(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)c1cccc(Cl)c1 </SMILES> | {"source_smiles": "O=C(NCc1cccnc1)C(=O)NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1", "properties": {"plogp": {"source": 0.08, "target": 1.93, "change": 1.85}, "qed": {"source": 0.52, "target": 0.63, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.38, "change": 0.38}, "bbbp": {"source": 0.67, "target": 0.94, "change": 0.27}, ... | bbbp+drd2+plogp | O=C(NCc1cccnc1)C(=O)NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1 | O=C(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)c1cccc(Cl)c1 | {
"plogp": {
"source": 0.08,
"target": 1.93,
"change": 1.85
},
"qed": {
"source": 0.52,
"target": 0.63,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0.38,
"change": 0.38
},
"bbbp": {
"source": 0.67,
"target": 0.94,
"change": 0.27
},
"mutagenicity":... | 4 | train | seen | O=C(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)c1cccc(Cl)c1 | bbbp+drd2+plogp |
mumoinstruct:train:c81ab6f98d6516ec | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)COCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pe... | <SMILES> CN(C)c1cccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)c1 </SMILES> | {"source_smiles": "O=C(O)COCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -21.37, "target": -19.66, "change": 1.71}, "qed": {"source": 0.47, "target": 0.6, "change": 0.13}, "drd2": {"source": 0.09, "target": 0.48, "change": 0.39}, "bbbp": {"source": 0.65, "target": 0.9, "change":... | bbbp+drd2+plogp | O=C(O)COCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | CN(C)c1cccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)c1 | {
"plogp": {
"source": -21.37,
"target": -19.66,
"change": 1.71
},
"qed": {
"source": 0.47,
"target": 0.6,
"change": 0.13
},
"drd2": {
"source": 0.09,
"target": 0.48,
"change": 0.39
},
"bbbp": {
"source": 0.65,
"target": 0.9,
"change": 0.25
},
"mutagenic... | 2 | train | seen | CN(C)c1cccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)c1 | bbbp+drd2+plogp |
mumoinstruct:train:04faf9be979981a8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)N1CCN(S(C)(=O)=O)C(CN2CCC(c3cc(-c4ccncc4)c(-c4ccc(F)cc4)[nH]3)CC2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water part... | <SMILES> CCCN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1 </SMILES> | {"source_smiles": "CS(=O)(=O)N1CCN(S(C)(=O)=O)C(CN2CCC(c3cc(-c4ccncc4)c(-c4ccc(F)cc4)[nH]3)CC2)C1", "properties": {"plogp": {"source": 0.06, "target": 3.05, "change": 2.99}, "qed": {"source": 0.46, "target": 0.65, "change": 0.19}, "drd2": {"source": 0.42, "target": 0.99, "change": 0.57}, "bbbp": {"source": 0.7, "target... | bbbp+drd2+plogp | CS(=O)(=O)N1CCN(S(C)(=O)=O)C(CN2CCC(c3cc(-c4ccncc4)c(-c4ccc(F)cc4)[nH]3)CC2)C1 | CCCN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1 | {
"plogp": {
"source": 0.06,
"target": 3.05,
"change": 2.99
},
"qed": {
"source": 0.46,
"target": 0.65,
"change": 0.19
},
"drd2": {
"source": 0.42,
"target": 0.99,
"change": 0.57
},
"bbbp": {
"source": 0.7,
"target": 0.97,
"change": 0.27
},
"mutagenicity... | 2 | train | seen | CCCN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:0213347991beafff | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NN=Cc1ccc(CO)c2ccccc12)c1ccc(O)c(Cl)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Y... | <SMILES> O=C(NN=Cc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)c2ccccc12)c1ccc(O)c(Cl)c1 </SMILES> | {"source_smiles": "O=C(NN=Cc1ccc(CO)c2ccccc12)c1ccc(O)c(Cl)c1", "properties": {"plogp": {"source": 1.88, "target": 3.38, "change": 1.5}, "qed": {"source": 0.5, "target": 0.22, "change": -0.28}, "drd2": {"source": 0.0, "target": 0.21, "change": 0.21}, "bbbp": {"source": 0.18, "target": 0.66, "change": 0.48}, "mutagenici... | bbbp+drd2+plogp | O=C(NN=Cc1ccc(CO)c2ccccc12)c1ccc(O)c(Cl)c1 | O=C(NN=Cc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)c2ccccc12)c1ccc(O)c(Cl)c1 | {
"plogp": {
"source": 1.88,
"target": 3.38,
"change": 1.5
},
"qed": {
"source": 0.5,
"target": 0.22,
"change": -0.28
},
"drd2": {
"source": 0,
"target": 0.21,
"change": 0.21
},
"bbbp": {
"source": 0.18,
"target": 0.66,
"change": 0.48
},
"mutagenicity": ... | 2 | train | seen | O=C(NN=Cc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)c2ccccc12)c1ccc(O)c(Cl)c1 | bbbp+drd2+plogp |
mumoinstruct:train:1565208898e51aa6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1c(Nc2c(C#N)cncc2C=CCCN2CCN(S(C)(=O)=O)CC2)ccc2[nH]ccc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (p... | <SMILES> Cc1c(Nc2c(C#N)cncc2C=CCCN2CCC(c3ccccc3)CC2)ccc2[nH]ccc12 </SMILES> | {"source_smiles": "Cc1c(Nc2c(C#N)cncc2C=CCCN2CCN(S(C)(=O)=O)CC2)ccc2[nH]ccc12", "properties": {"plogp": {"source": 0.98, "target": 3.42, "change": 2.44}, "qed": {"source": 0.55, "target": 0.32, "change": -0.23}, "drd2": {"source": 0.11, "target": 0.75, "change": 0.64}, "bbbp": {"source": 0.69, "target": 0.89, "change":... | bbbp+drd2+plogp | Cc1c(Nc2c(C#N)cncc2C=CCCN2CCN(S(C)(=O)=O)CC2)ccc2[nH]ccc12 | Cc1c(Nc2c(C#N)cncc2C=CCCN2CCC(c3ccccc3)CC2)ccc2[nH]ccc12 | {
"plogp": {
"source": 0.98,
"target": 3.42,
"change": 2.44
},
"qed": {
"source": 0.55,
"target": 0.32,
"change": -0.23
},
"drd2": {
"source": 0.11,
"target": 0.75,
"change": 0.64
},
"bbbp": {
"source": 0.69,
"target": 0.89,
"change": 0.2
},
"mutagenicit... | 1 | train | seen | Cc1c(Nc2c(C#N)cncc2C=CCCN2CCC(c3ccccc3)CC2)ccc2[nH]ccc12 | bbbp+drd2+plogp |
mumoinstruct:train:5705f5c48e519a70 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCC4(CC3)CNC4)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(CC4CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCC4(CC3)CNC4)c(Cl)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": 0.4, "target": 1.43, "change": 1.03}, "qed": {"source": 0.55, "target": 0.53, "change": -0.02}, "drd2": {"source": 0.08, "target": 0.57, "change": 0.49}, "bbbp": {"source": 0.47, "target": 0.81, "change... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CCC4(CC3)CNC4)c(Cl)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": 0.4,
"target": 1.43,
"change": 1.03
},
"qed": {
"source": 0.55,
"target": 0.53,
"change": -0.02
},
"drd2": {
"source": 0.08,
"target": 0.57,
"change": 0.49
},
"bbbp": {
"source": 0.47,
"target": 0.81,
"change": 0.34
},
"mutagenicit... | 4 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:cb85b9696a20d8c7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCCS(=O)(=O)N1CCN(S(=O)(=O)NCCOc2ccc3c(c2)C(C2(c4ccc(Cl)cc4)CCC2)NCC3)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition... | <SMILES> CC(=O)NCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2 </SMILES> | {"source_smiles": "CCCS(=O)(=O)N1CCN(S(=O)(=O)NCCOc2ccc3c(c2)C(C2(c4ccc(Cl)cc4)CCC2)NCC3)CC1", "properties": {"plogp": {"source": 0.21, "target": 1.42, "change": 1.21}, "qed": {"source": 0.38, "target": 0.72, "change": 0.34}, "drd2": {"source": 0.01, "target": 0.24, "change": 0.23}, "bbbp": {"source": 0.61, "target": 0... | bbbp+drd2+plogp | CCCS(=O)(=O)N1CCN(S(=O)(=O)NCCOc2ccc3c(c2)C(C2(c4ccc(Cl)cc4)CCC2)NCC3)CC1 | CC(=O)NCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2 | {
"plogp": {
"source": 0.21,
"target": 1.42,
"change": 1.21
},
"qed": {
"source": 0.38,
"target": 0.72,
"change": 0.34
},
"drd2": {
"source": 0.01,
"target": 0.24,
"change": 0.23
},
"bbbp": {
"source": 0.61,
"target": 0.9,
"change": 0.29
},
"mutagenicity... | 5 | train | seen | CC(=O)NCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2 | 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)N3CCC(N4CCC(C)CC4)C3)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": 0.95, "change": 1.27}, "qed": {"source": 0.47, "target": 0.53, "change": 0.06}, "drd2": {"source": 0.02, "target": 0.31, "change": 0.29}, "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)N3CCC(N4CCC(C)CC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.32,
"target": 0.95,
"change": 1.27
},
"qed": {
"source": 0.47,
"target": 0.53,
"change": 0.06
},
"drd2": {
"source": 0.02,
"target": 0.31,
"change": 0.29
},
"bbbp": {
"source": 0.49,
"target": 0.82,
"change": 0.33
},
"mutagenici... | 2 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCC(C)CC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:8c910a385347c18c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> c1c[nH]c(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penaliz... | <SMILES> c1ccc(N2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1 </SMILES> | {"source_smiles": "c1c[nH]c(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)n1", "properties": {"plogp": {"source": 0.36, "target": 1.68, "change": 1.32}, "qed": {"source": 0.51, "target": 0.55, "change": 0.04}, "drd2": {"source": 0.19, "target": 0.96, "change": 0.77}, "bbbp": {"source": 0.66, "target": 0.92, "change": 0.26},... | bbbp+drd2+plogp | c1c[nH]c(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)n1 | c1ccc(N2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1 | {
"plogp": {
"source": 0.36,
"target": 1.68,
"change": 1.32
},
"qed": {
"source": 0.51,
"target": 0.55,
"change": 0.04
},
"drd2": {
"source": 0.19,
"target": 0.96,
"change": 0.77
},
"bbbp": {
"source": 0.66,
"target": 0.92,
"change": 0.26
},
"mutagenicit... | 1 | train | seen | c1ccc(N2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:e2e5159ed99abcf9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CO)N1CCN(c2ccc(N3CC(Cn4ccnn4)OC3=O)cc2F)CCN1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized l... | <SMILES> O=C1OC(Cn2ccnn2)CN1c1ccc(N2CCN(Cc3ccccn3)CC2)c(F)c1 </SMILES> | {"source_smiles": "O=C(CO)N1CCN(c2ccc(N3CC(Cn4ccnn4)OC3=O)cc2F)CCN1", "properties": {"plogp": {"source": -5.95, "target": -0.08, "change": 5.87}, "qed": {"source": 0.67, "target": 0.58, "change": -0.09}, "drd2": {"source": 0.0, "target": 0.21, "change": 0.21}, "bbbp": {"source": 0.17, "target": 0.65, "change": 0.48}, "... | bbbp+drd2+plogp | O=C(CO)N1CCN(c2ccc(N3CC(Cn4ccnn4)OC3=O)cc2F)CCN1 | O=C1OC(Cn2ccnn2)CN1c1ccc(N2CCN(Cc3ccccn3)CC2)c(F)c1 | {
"plogp": {
"source": -5.95,
"target": -0.08,
"change": 5.87
},
"qed": {
"source": 0.67,
"target": 0.58,
"change": -0.09
},
"drd2": {
"source": 0,
"target": 0.21,
"change": 0.21
},
"bbbp": {
"source": 0.17,
"target": 0.65,
"change": 0.48
},
"mutagenicit... | 1 | train | seen | O=C1OC(Cn2ccnn2)CN1c1ccc(N2CCN(Cc3ccccn3)CC2)c(F)c1 | bbbp+drd2+plogp |
mumoinstruct:train:6fdd7fd08a9e879b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(C(=O)O)o4)CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient ... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4cc(-c5ccc(Cl)cc5)no4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(C(=O)O)o4)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -0.16, "target": 1.19, "change": 1.35}, "qed": {"source": 0.64, "target": 0.5, "change": -0.14}, "drd2": {"source": 0.11, "target": 0.48, "change": 0.37}, "bbbp": {"source": 0.17, "target": 0.51, "change... | bbbp+drd2+plogp | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(C(=O)O)o4)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4cc(-c5ccc(Cl)cc5)no4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -0.16,
"target": 1.19,
"change": 1.35
},
"qed": {
"source": 0.64,
"target": 0.5,
"change": -0.14
},
"drd2": {
"source": 0.11,
"target": 0.48,
"change": 0.37
},
"bbbp": {
"source": 0.17,
"target": 0.51,
"change": 0.34
},
"mutagenici... | 0 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4cc(-c5ccc(Cl)cc5)no4)CC3)c(F)c2)C(=O)O1 | bbbp+drd2+plogp |
mumoinstruct:train:6710877431249bef | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ncnc(N2CC[S+]([O-])CC2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Y... | <SMILES> Cc1ncnc(N2CCN(C3CC3)CC2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "Cc1ncnc(N2CC[S+]([O-])CC2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -1.77, "target": -0.14, "change": 1.63}, "qed": {"source": 0.61, "target": 0.84, "change": 0.23}, "drd2": {"source": 0.01, "target": 0.35, "change": 0.34}, "bbbp": {"source": 0.63, "target": 0.9, "change": 0.27}, "mutagen... | bbbp+drd2+plogp | Cc1ncnc(N2CC[S+]([O-])CC2)c1C#Cc1ccc(N)nc1 | Cc1ncnc(N2CCN(C3CC3)CC2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -1.77,
"target": -0.14,
"change": 1.63
},
"qed": {
"source": 0.61,
"target": 0.84,
"change": 0.23
},
"drd2": {
"source": 0.01,
"target": 0.35,
"change": 0.34
},
"bbbp": {
"source": 0.63,
"target": 0.9,
"change": 0.27
},
"mutagenici... | 5 | train | seen | Cc1ncnc(N2CCN(C3CC3)CC2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:04d1bf703a007050 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1NC1CCC(NC(=O)C(C)N)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffici... | <SMILES> CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1NC1CCC(CN2CCC(F)C2)CC1 </SMILES> | {"source_smiles": "CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1NC1CCC(NC(=O)C(C)N)CC1", "properties": {"plogp": {"source": 1.47, "target": 2.57, "change": 1.1}, "qed": {"source": 0.35, "target": 0.35, "change": 0.0}, "drd2": {"source": 0.03, "target": 0.49, "change": 0.46}, "bbbp": {"source": 0.41, "target": 0.83, "chang... | bbbp+drd2+plogp | CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1NC1CCC(NC(=O)C(C)N)CC1 | CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1NC1CCC(CN2CCC(F)C2)CC1 | {
"plogp": {
"source": 1.47,
"target": 2.57,
"change": 1.1
},
"qed": {
"source": 0.35,
"target": 0.35,
"change": 0
},
"drd2": {
"source": 0.03,
"target": 0.49,
"change": 0.46
},
"bbbp": {
"source": 0.41,
"target": 0.83,
"change": 0.42
},
"mutagenicity": ... | 4 | train | seen | CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1NC1CCC(CN2CCC(F)C2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:931510e3e909fc14 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
... | <SMILES> Clc1ccc(C(c2ccccc2)N2CCN(CCOCc3ccc4ccccc4c3)CC2)cc1 </SMILES> | {"source_smiles": "O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1", "properties": {"plogp": {"source": 1.34, "target": 3.51, "change": 2.17}, "qed": {"source": 0.7, "target": 0.28, "change": -0.42}, "drd2": {"source": 0.12, "target": 0.73, "change": 0.61}, "bbbp": {"source": 0.72, "target": 0.96, "change": 0.24}, "mutagen... | bbbp+drd2+plogp | O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1 | Clc1ccc(C(c2ccccc2)N2CCN(CCOCc3ccc4ccccc4c3)CC2)cc1 | {
"plogp": {
"source": 1.34,
"target": 3.51,
"change": 2.17
},
"qed": {
"source": 0.7,
"target": 0.28,
"change": -0.42
},
"drd2": {
"source": 0.12,
"target": 0.73,
"change": 0.61
},
"bbbp": {
"source": 0.72,
"target": 0.96,
"change": 0.24
},
"mutagenicit... | 2 | train | seen | Clc1ccc(C(c2ccccc2)N2CCN(CCOCc3ccc4ccccc4c3)CC2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:0f3f7760c0445922 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(c1ncc[nH]1)N1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition co... | <SMILES> CCN(CC)C1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 </SMILES> | {"source_smiles": "O=C(c1ncc[nH]1)N1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1", "properties": {"plogp": {"source": 0.52, "target": 1.78, "change": 1.26}, "qed": {"source": 0.43, "target": 0.55, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.4, "change": 0.39}, "bbbp": {"source": 0.44, "target": 0.96,... | bbbp+drd2+plogp | O=C(c1ncc[nH]1)N1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 | CCN(CC)C1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 | {
"plogp": {
"source": 0.52,
"target": 1.78,
"change": 1.26
},
"qed": {
"source": 0.43,
"target": 0.55,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0.4,
"change": 0.39
},
"bbbp": {
"source": 0.44,
"target": 0.96,
"change": 0.52
},
"mutagenicity... | 4 | train | seen | CCN(CC)C1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:48d82c9789590ce8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccc6[nH]c(=O)c(=O)[nH]c56)CC4)cccc3[nH]2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partit... | <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccs5)CC4)cccc3[nH]2)cc1 </SMILES> | {"source_smiles": "CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccc6[nH]c(=O)c(=O)[nH]c56)CC4)cccc3[nH]2)cc1", "properties": {"plogp": {"source": 1.92, "target": 3.41, "change": 1.49}, "qed": {"source": 0.31, "target": 0.44, "change": 0.13}, "drd2": {"source": 0.26, "target": 0.78, "change": 0.52}, "bbbp": {"source": 0.55, "target"... | bbbp+drd2+plogp | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccc6[nH]c(=O)c(=O)[nH]c56)CC4)cccc3[nH]2)cc1 | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccs5)CC4)cccc3[nH]2)cc1 | {
"plogp": {
"source": 1.92,
"target": 3.41,
"change": 1.49
},
"qed": {
"source": 0.31,
"target": 0.44,
"change": 0.13
},
"drd2": {
"source": 0.26,
"target": 0.78,
"change": 0.52
},
"bbbp": {
"source": 0.55,
"target": 0.92,
"change": 0.37
},
"mutagenicit... | 5 | train | seen | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccs5)CC4)cccc3[nH]2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:dedfc7c81554a3d4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccn[nH]5)C4)CC3C(=O)O)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (p... | <SMILES> COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5cc(Cl)ccc5F)C4)CC3C(=O)O)c2c1 </SMILES> | {"source_smiles": "COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccn[nH]5)C4)CC3C(=O)O)c2c1", "properties": {"plogp": {"source": 0.09, "target": 1.73, "change": 1.64}, "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": 0.88, "change":... | bbbp+drd2+plogp | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccn[nH]5)C4)CC3C(=O)O)c2c1 | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5cc(Cl)ccc5F)C4)CC3C(=O)O)c2c1 | {
"plogp": {
"source": 0.09,
"target": 1.73,
"change": 1.64
},
"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": 0.88,
"change": 0.26
},
"mutagenici... | 0 | train | seen | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5cc(Cl)ccc5F)C4)CC3C(=O)O)c2c1 | bbbp+drd2+plogp |
mumoinstruct:train:7fa31647ec30eb24 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)C(=O)C(c1ccccc1)N1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient ... | <SMILES> c1ccc(N2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1 </SMILES> | {"source_smiles": "CN(C)C(=O)C(c1ccccc1)N1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1", "properties": {"plogp": {"source": 0.52, "target": 1.68, "change": 1.16}, "qed": {"source": 0.43, "target": 0.55, "change": 0.12}, "drd2": {"source": 0.42, "target": 0.96, "change": 0.54}, "bbbp": {"source": 0.65, "target": 0.92, "change"... | bbbp+drd2+plogp | CN(C)C(=O)C(c1ccccc1)N1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 | c1ccc(N2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1 | {
"plogp": {
"source": 0.52,
"target": 1.68,
"change": 1.16
},
"qed": {
"source": 0.43,
"target": 0.55,
"change": 0.12
},
"drd2": {
"source": 0.42,
"target": 0.96,
"change": 0.54
},
"bbbp": {
"source": 0.65,
"target": 0.92,
"change": 0.27
},
"mutagenicit... | 1 | train | seen | c1ccc(N2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:f4eb980d804f4f22 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1c(N2CCC(O)(CN)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penal... | <SMILES> COc1c(N2CCN(CCC#N)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 </SMILES> | {"source_smiles": "COc1c(N2CCC(O)(CN)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12", "properties": {"plogp": {"source": -1.13, "target": 0.01, "change": 1.14}, "qed": {"source": 0.7, "target": 0.76, "change": 0.06}, "drd2": {"source": 0.04, "target": 0.26, "change": 0.22}, "bbbp": {"source": 0.43, "target": 0.74, "change": 0.31... | bbbp+drd2+plogp | COc1c(N2CCC(O)(CN)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 | COc1c(N2CCN(CCC#N)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 | {
"plogp": {
"source": -1.13,
"target": 0.01,
"change": 1.14
},
"qed": {
"source": 0.7,
"target": 0.76,
"change": 0.06
},
"drd2": {
"source": 0.04,
"target": 0.26,
"change": 0.22
},
"bbbp": {
"source": 0.43,
"target": 0.74,
"change": 0.31
},
"mutagenicit... | 4 | train | seen | COc1c(N2CCN(CCC#N)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 | bbbp+drd2+plogp |
mumoinstruct:train:d0ff9690cbcddc41 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccncn5)C4)CC3C(=O)O)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pen... | <SMILES> COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccc(F)c(F)c5F)C4)CC3C(=O)O)c2c1 </SMILES> | {"source_smiles": "COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccncn5)C4)CC3C(=O)O)c2c1", "properties": {"plogp": {"source": 0.18, "target": 1.37, "change": 1.19}, "qed": {"source": 0.51, "target": 0.38, "change": -0.13}, "drd2": {"source": 0.25, "target": 0.63, "change": 0.38}, "bbbp": {"source": 0.73, "target": 0.93, "change": 0... | bbbp+drd2+plogp | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccncn5)C4)CC3C(=O)O)c2c1 | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccc(F)c(F)c5F)C4)CC3C(=O)O)c2c1 | {
"plogp": {
"source": 0.18,
"target": 1.37,
"change": 1.19
},
"qed": {
"source": 0.51,
"target": 0.38,
"change": -0.13
},
"drd2": {
"source": 0.25,
"target": 0.63,
"change": 0.38
},
"bbbp": {
"source": 0.73,
"target": 0.93,
"change": 0.2
},
"mutagenicit... | 5 | train | seen | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccc(F)c(F)c5F)C4)CC3C(=O)O)c2c1 | bbbp+drd2+plogp |
mumoinstruct:train:634300c89634a88b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cccc(CN2CCN(C(=O)n3nnc4ccccc43)CC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP... | <SMILES> O=C(N1CCN(Cc2cccc(-c3ccccc3)c2)CC1)n1nnc2ccccc21 </SMILES> | {"source_smiles": "O=C(O)c1cccc(CN2CCN(C(=O)n3nnc4ccccc43)CC2)c1", "properties": {"plogp": {"source": 0.82, "target": 2.25, "change": 1.43}, "qed": {"source": 0.76, "target": 0.53, "change": -0.23}, "drd2": {"source": 0.01, "target": 0.28, "change": 0.27}, "bbbp": {"source": 0.7, "target": 0.97, "change": 0.27}, "mutag... | bbbp+drd2+plogp | O=C(O)c1cccc(CN2CCN(C(=O)n3nnc4ccccc43)CC2)c1 | O=C(N1CCN(Cc2cccc(-c3ccccc3)c2)CC1)n1nnc2ccccc21 | {
"plogp": {
"source": 0.82,
"target": 2.25,
"change": 1.43
},
"qed": {
"source": 0.76,
"target": 0.53,
"change": -0.23
},
"drd2": {
"source": 0.01,
"target": 0.28,
"change": 0.27
},
"bbbp": {
"source": 0.7,
"target": 0.97,
"change": 0.27
},
"mutagenicit... | 1 | train | seen | O=C(N1CCN(Cc2cccc(-c3ccccc3)c2)CC1)n1nnc2ccccc21 | bbbp+drd2+plogp |
mumoinstruct:train:1d3cb29bd4abed6e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(N)nc(CC2CNCC2NCCCO)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your response sh... | <SMILES> Cc1cc(N)nc(CC2CNCC2NCCNCc2ccc(Cl)cc2)c1 </SMILES> | {"source_smiles": "Cc1cc(N)nc(CC2CNCC2NCCCO)c1", "properties": {"plogp": {"source": -2.15, "target": -0.45, "change": 1.7}, "qed": {"source": 0.55, "target": 0.53, "change": -0.02}, "drd2": {"source": 0.07, "target": 0.38, "change": 0.31}, "bbbp": {"source": 0.67, "target": 0.88, "change": 0.21}, "mutagenicity": {"sour... | bbbp+drd2+plogp | Cc1cc(N)nc(CC2CNCC2NCCCO)c1 | Cc1cc(N)nc(CC2CNCC2NCCNCc2ccc(Cl)cc2)c1 | {
"plogp": {
"source": -2.15,
"target": -0.45,
"change": 1.7
},
"qed": {
"source": 0.55,
"target": 0.53,
"change": -0.02
},
"drd2": {
"source": 0.07,
"target": 0.38,
"change": 0.31
},
"bbbp": {
"source": 0.67,
"target": 0.88,
"change": 0.21
},
"mutagenic... | 0 | train | seen | Cc1cc(N)nc(CC2CNCC2NCCNCc2ccc(Cl)cc2)c1 | bbbp+drd2+plogp |
mumoinstruct:train:35f8ac5a281ed4e8 | 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(C4CCC4)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": 1.15, "change": 1.67}, "qed": {"source": 0.59, "target": 0.57, "change": -0.02}, "drd2": {"source": 0.06, "target": 0.46, "change": 0.4}, "bbbp": {"source": 0.57, "target": 0.84, "change": ... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC4CCNC4C3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.52,
"target": 1.15,
"change": 1.67
},
"qed": {
"source": 0.59,
"target": 0.57,
"change": -0.02
},
"drd2": {
"source": 0.06,
"target": 0.46,
"change": 0.4
},
"bbbp": {
"source": 0.57,
"target": 0.84,
"change": 0.27
},
"mutagenici... | 2 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:cbf7243d036b069b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(C=NN)o4)CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (p... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(C=NN)o4)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -0.73, "target": 0.58, "change": 1.31}, "qed": {"source": 0.37, "target": 0.66, "change": 0.29}, "drd2": {"source": 0.19, "target": 0.51, "change": 0.32}, "bbbp": {"source": 0.4, "target": 0.71, "change": ... | bbbp+drd2+plogp | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(C=NN)o4)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -0.73,
"target": 0.58,
"change": 1.31
},
"qed": {
"source": 0.37,
"target": 0.66,
"change": 0.29
},
"drd2": {
"source": 0.19,
"target": 0.51,
"change": 0.32
},
"bbbp": {
"source": 0.4,
"target": 0.71,
"change": 0.31
},
"mutagenicit... | 4 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 | bbbp+drd2+plogp |
mumoinstruct:train:4010a9f95f8ffe99 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=c1cc(-c2ccccc2)oc2cc(OCCCNCCO)cc(O)c12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
You... | <SMILES> CCCNCCCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 </SMILES> | {"source_smiles": "O=c1cc(-c2ccccc2)oc2cc(OCCCNCCO)cc(O)c12", "properties": {"plogp": {"source": 1.09, "target": 2.15, "change": 1.06}, "qed": {"source": 0.54, "target": 0.6, "change": 0.06}, "drd2": {"source": 0.26, "target": 0.51, "change": 0.25}, "bbbp": {"source": 0.41, "target": 0.73, "change": 0.32}, "mutagenicit... | bbbp+drd2+plogp | O=c1cc(-c2ccccc2)oc2cc(OCCCNCCO)cc(O)c12 | CCCNCCCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 | {
"plogp": {
"source": 1.09,
"target": 2.15,
"change": 1.06
},
"qed": {
"source": 0.54,
"target": 0.6,
"change": 0.06
},
"drd2": {
"source": 0.26,
"target": 0.51,
"change": 0.25
},
"bbbp": {
"source": 0.41,
"target": 0.73,
"change": 0.32
},
"mutagenicity... | 0 | train | seen | CCCNCCCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 | bbbp+drd2+plogp |
mumoinstruct:train:d6a275b31c350167 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2C)C4O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water pa... | <SMILES> CN1CCC23c4c5ccc(O)c4OC2c2c(c4ccccc4n2CCCF)CC3(O)C1C5 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2C)C4O5", "properties": {"plogp": {"source": -28.97, "target": -26.14, "change": 2.83}, "qed": {"source": 0.27, "target": 0.66, "change": 0.39}, "drd2": {"source": 0.04, "target": 0.85, "change": 0.81}, "bbbp": {"source": 0.55, ... | bbbp+drd2+plogp | CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2C)C4O5 | CN1CCC23c4c5ccc(O)c4OC2c2c(c4ccccc4n2CCCF)CC3(O)C1C5 | {
"plogp": {
"source": -28.97,
"target": -26.14,
"change": 2.83
},
"qed": {
"source": 0.27,
"target": 0.66,
"change": 0.39
},
"drd2": {
"source": 0.04,
"target": 0.85,
"change": 0.81
},
"bbbp": {
"source": 0.55,
"target": 0.99,
"change": 0.44
},
"mutagen... | 5 | train | seen | CN1CCC23c4c5ccc(O)c4OC2c2c(c4ccccc4n2CCCF)CC3(O)C1C5 | bbbp+drd2+plogp |
mumoinstruct:train:e031ee34a7cfbc27 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NN=Cc1ccc(O)c2ccccc12)c1ccc(O)c(Cl)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Yo... | <SMILES> O=C(NN=Cc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)c2ccccc12)c1ccc(O)c(Cl)c1 </SMILES> | {"source_smiles": "O=C(NN=Cc1ccc(O)c2ccccc12)c1ccc(O)c(Cl)c1", "properties": {"plogp": {"source": 2.12, "target": 3.38, "change": 1.26}, "qed": {"source": 0.5, "target": 0.22, "change": -0.28}, "drd2": {"source": 0.0, "target": 0.21, "change": 0.21}, "bbbp": {"source": 0.2, "target": 0.66, "change": 0.46}, "mutagenicit... | bbbp+drd2+plogp | O=C(NN=Cc1ccc(O)c2ccccc12)c1ccc(O)c(Cl)c1 | O=C(NN=Cc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)c2ccccc12)c1ccc(O)c(Cl)c1 | {
"plogp": {
"source": 2.12,
"target": 3.38,
"change": 1.26
},
"qed": {
"source": 0.5,
"target": 0.22,
"change": -0.28
},
"drd2": {
"source": 0,
"target": 0.21,
"change": 0.21
},
"bbbp": {
"source": 0.2,
"target": 0.66,
"change": 0.46
},
"mutagenicity": ... | 0 | train | seen | O=C(NN=Cc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)c2ccccc12)c1ccc(O)c(Cl)c1 | bbbp+drd2+plogp |
mumoinstruct:train:b049012a93444a41 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCCc1cc(F)cc(C=NNC(=O)CN2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)c1O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (p... | <SMILES> CCCc1cccc(C=NNC(=O)CN2CCN(Cc3ccc(F)cc3)CC2)c1O </SMILES> | {"source_smiles": "CCCc1cc(F)cc(C=NNC(=O)CN2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)c1O", "properties": {"plogp": {"source": 0.08, "target": 1.32, "change": 1.24}, "qed": {"source": 0.36, "target": 0.52, "change": 0.16}, "drd2": {"source": 0.27, "target": 0.54, "change": 0.27}, "bbbp": {"source": 0.55, "target": 0.85, "change": ... | bbbp+drd2+plogp | CCCc1cc(F)cc(C=NNC(=O)CN2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)c1O | CCCc1cccc(C=NNC(=O)CN2CCN(Cc3ccc(F)cc3)CC2)c1O | {
"plogp": {
"source": 0.08,
"target": 1.32,
"change": 1.24
},
"qed": {
"source": 0.36,
"target": 0.52,
"change": 0.16
},
"drd2": {
"source": 0.27,
"target": 0.54,
"change": 0.27
},
"bbbp": {
"source": 0.55,
"target": 0.85,
"change": 0.3
},
"mutagenicity... | 2 | train | seen | CCCc1cccc(C=NNC(=O)CN2CCN(Cc3ccc(F)cc3)CC2)c1O | bbbp+drd2+plogp |
mumoinstruct:train:9febd111b93ca126 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1cnc2cc(-c3ccc(C(=N)NO)cc3)nc(NC3CCOC3)c2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized lo... | <SMILES> Cn1cnc2cc(-c3ccc(C4CCC(N5CCOCC5)CC4)cc3)nc(NC3CCOC3)c2c1=O </SMILES> | {"source_smiles": "Cn1cnc2cc(-c3ccc(C(=N)NO)cc3)nc(NC3CCOC3)c2c1=O", "properties": {"plogp": {"source": -0.94, "target": 0.65, "change": 1.59}, "qed": {"source": 0.31, "target": 0.59, "change": 0.28}, "drd2": {"source": 0.0, "target": 0.27, "change": 0.27}, "bbbp": {"source": 0.53, "target": 0.8, "change": 0.27}, "muta... | bbbp+drd2+plogp | Cn1cnc2cc(-c3ccc(C(=N)NO)cc3)nc(NC3CCOC3)c2c1=O | Cn1cnc2cc(-c3ccc(C4CCC(N5CCOCC5)CC4)cc3)nc(NC3CCOC3)c2c1=O | {
"plogp": {
"source": -0.94,
"target": 0.65,
"change": 1.59
},
"qed": {
"source": 0.31,
"target": 0.59,
"change": 0.28
},
"drd2": {
"source": 0,
"target": 0.27,
"change": 0.27
},
"bbbp": {
"source": 0.53,
"target": 0.8,
"change": 0.27
},
"mutagenicity":... | 2 | train | seen | Cn1cnc2cc(-c3ccc(C4CCC(N5CCOCC5)CC4)cc3)nc(NC3CCOC3)c2c1=O | bbbp+drd2+plogp |
mumoinstruct:train:0c44ea9509d706a0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(C=CCN1CC(O)C1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized... | <SMILES> O=C(C=CCN1CCC(F)CC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1 </SMILES> | {"source_smiles": "O=C(C=CCN1CC(O)C1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1", "properties": {"plogp": {"source": 0.98, "target": 2.15, "change": 1.17}, "qed": {"source": 0.52, "target": 0.49, "change": -0.03}, "drd2": {"source": 0.02, "target": 0.31, "change": 0.29}, "bbbp": {"source": 0.69, "target": 0.96, "change": 0.27}, ... | bbbp+drd2+plogp | O=C(C=CCN1CC(O)C1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1 | O=C(C=CCN1CCC(F)CC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1 | {
"plogp": {
"source": 0.98,
"target": 2.15,
"change": 1.17
},
"qed": {
"source": 0.52,
"target": 0.49,
"change": -0.03
},
"drd2": {
"source": 0.02,
"target": 0.31,
"change": 0.29
},
"bbbp": {
"source": 0.69,
"target": 0.96,
"change": 0.27
},
"mutagenici... | 5 | train | seen | O=C(C=CCN1CCC(F)CC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1 | bbbp+drd2+plogp |
mumoinstruct:train:50598fd9f5e08ada | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1nccc(-c2ccc(F)c(C(=O)N(C)C3CCN(C(C)O)CC3)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficie... | <SMILES> CCN1CCC(N(C)C(=O)c2cc(-c3ccnc(C)c3C#Cc3ccc(N)nc3)ccc2F)CC1 </SMILES> | {"source_smiles": "Cc1nccc(-c2ccc(F)c(C(=O)N(C)C3CCN(C(C)O)CC3)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": 0.39, "target": 1.55, "change": 1.16}, "qed": {"source": 0.55, "target": 0.58, "change": 0.03}, "drd2": {"source": 0.13, "target": 0.34, "change": 0.21}, "bbbp": {"source": 0.64, "target": 0.9, "chang... | bbbp+drd2+plogp | Cc1nccc(-c2ccc(F)c(C(=O)N(C)C3CCN(C(C)O)CC3)c2)c1C#Cc1ccc(N)nc1 | CCN1CCC(N(C)C(=O)c2cc(-c3ccnc(C)c3C#Cc3ccc(N)nc3)ccc2F)CC1 | {
"plogp": {
"source": 0.39,
"target": 1.55,
"change": 1.16
},
"qed": {
"source": 0.55,
"target": 0.58,
"change": 0.03
},
"drd2": {
"source": 0.13,
"target": 0.34,
"change": 0.21
},
"bbbp": {
"source": 0.64,
"target": 0.9,
"change": 0.26
},
"mutagenicity... | 4 | train | seen | CCN1CCC(N(C)C(=O)c2cc(-c3ccnc(C)c3C#Cc3ccc(N)nc3)ccc2F)CC1 | 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)c1ccncc1Br </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -19.75, "change": 1.85}, "qed": {"source": 0.34, "target": 0.57, "change": 0.23}, "drd2": {"source": 0.06, "target": 0.84, "change": 0.78}, "bbbp": {"source": 0.52, "target": 0.83, "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)c1ccncc1Br | {
"plogp": {
"source": -21.6,
"target": -19.75,
"change": 1.85
},
"qed": {
"source": 0.34,
"target": 0.57,
"change": 0.23
},
"drd2": {
"source": 0.06,
"target": 0.84,
"change": 0.78
},
"bbbp": {
"source": 0.52,
"target": 0.83,
"change": 0.31
},
"mutageni... | 4 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccncc1Br | bbbp+drd2+plogp |
mumoinstruct:train:117ada5942ca6d03 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NCc1ccn2c(-c3ccnc(N)n3)c(-c3ccc(F)cc3)nc2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
... | <SMILES> CCN1CCC(c2ccn3c(-c4ccnc(N)n4)c(-c4ccc(F)cc4)nc3c2)CC1 </SMILES> | {"source_smiles": "NCc1ccn2c(-c3ccnc(N)n3)c(-c3ccc(F)cc3)nc2c1", "properties": {"plogp": {"source": 0.94, "target": 1.99, "change": 1.05}, "qed": {"source": 0.6, "target": 0.53, "change": -0.07}, "drd2": {"source": 0.0, "target": 0.26, "change": 0.26}, "bbbp": {"source": 0.64, "target": 0.92, "change": 0.28}, "mutageni... | bbbp+drd2+plogp | NCc1ccn2c(-c3ccnc(N)n3)c(-c3ccc(F)cc3)nc2c1 | CCN1CCC(c2ccn3c(-c4ccnc(N)n4)c(-c4ccc(F)cc4)nc3c2)CC1 | {
"plogp": {
"source": 0.94,
"target": 1.99,
"change": 1.05
},
"qed": {
"source": 0.6,
"target": 0.53,
"change": -0.07
},
"drd2": {
"source": 0,
"target": 0.26,
"change": 0.26
},
"bbbp": {
"source": 0.64,
"target": 0.92,
"change": 0.28
},
"mutagenicity":... | 0 | train | seen | CCN1CCC(c2ccn3c(-c4ccnc(N)n4)c(-c4ccc(F)cc4)nc3c2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:ed27430f88fe98bd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)N1CCC(Oc2ccc3[nH]c(C(=O)N4CCC(O)C4)cc3c2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized ... | <SMILES> CC(C)N1CCC(Oc2ccc3[nH]c(C(=O)N4CCC(F)(F)CC4)cc3c2)CC1 </SMILES> | {"source_smiles": "CC(C)N1CCC(Oc2ccc3[nH]c(C(=O)N4CCC(O)C4)cc3c2)CC1", "properties": {"plogp": {"source": 0.46, "target": 1.92, "change": 1.46}, "qed": {"source": 0.87, "target": 0.83, "change": -0.04}, "drd2": {"source": 0.07, "target": 0.45, "change": 0.38}, "bbbp": {"source": 0.72, "target": 0.97, "change": 0.25}, "... | bbbp+drd2+plogp | CC(C)N1CCC(Oc2ccc3[nH]c(C(=O)N4CCC(O)C4)cc3c2)CC1 | CC(C)N1CCC(Oc2ccc3[nH]c(C(=O)N4CCC(F)(F)CC4)cc3c2)CC1 | {
"plogp": {
"source": 0.46,
"target": 1.92,
"change": 1.46
},
"qed": {
"source": 0.87,
"target": 0.83,
"change": -0.04
},
"drd2": {
"source": 0.07,
"target": 0.45,
"change": 0.38
},
"bbbp": {
"source": 0.72,
"target": 0.97,
"change": 0.25
},
"mutagenici... | 0 | train | seen | CC(C)N1CCC(Oc2ccc3[nH]c(C(=O)N4CCC(F)(F)CC4)cc3c2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:e3236f8658ff184d | 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)cn3-c2ccc(F)cc2F)CC(C)N1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pen... | <SMILES> CC(C)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CC1 </SMILES> | {"source_smiles": "CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CC(C)N1", "properties": {"plogp": {"source": 0.31, "target": 1.79, "change": 1.48}, "qed": {"source": 0.67, "target": 0.63, "change": -0.04}, "drd2": {"source": 0.06, "target": 0.6, "change": 0.54}, "bbbp": {"source": 0.14, "target": 0.38, "change": 0.... | bbbp+drd2+plogp | CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CC(C)N1 | CC(C)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CC1 | {
"plogp": {
"source": 0.31,
"target": 1.79,
"change": 1.48
},
"qed": {
"source": 0.67,
"target": 0.63,
"change": -0.04
},
"drd2": {
"source": 0.06,
"target": 0.6,
"change": 0.54
},
"bbbp": {
"source": 0.14,
"target": 0.38,
"change": 0.24
},
"mutagenicit... | 5 | train | seen | CC(C)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:871adba40f43c56f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OC(COc1ccccc1)CN1CCC(Nc2nc3cccnc3n2Cc2ccccc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized l... | <SMILES> c1ccc(CCN2CCC(Nc3nc4cccnc4n3Cc3ccccc3)CC2)cc1 </SMILES> | {"source_smiles": "OC(COc1ccccc1)CN1CCC(Nc2nc3cccnc3n2Cc2ccccc2)CC1", "properties": {"plogp": {"source": 1.43, "target": 2.7, "change": 1.27}, "qed": {"source": 0.4, "target": 0.48, "change": 0.08}, "drd2": {"source": 0.13, "target": 0.38, "change": 0.25}, "bbbp": {"source": 0.75, "target": 0.97, "change": 0.22}, "muta... | bbbp+drd2+plogp | OC(COc1ccccc1)CN1CCC(Nc2nc3cccnc3n2Cc2ccccc2)CC1 | c1ccc(CCN2CCC(Nc3nc4cccnc4n3Cc3ccccc3)CC2)cc1 | {
"plogp": {
"source": 1.43,
"target": 2.7,
"change": 1.27
},
"qed": {
"source": 0.4,
"target": 0.48,
"change": 0.08
},
"drd2": {
"source": 0.13,
"target": 0.38,
"change": 0.25
},
"bbbp": {
"source": 0.75,
"target": 0.97,
"change": 0.22
},
"mutagenicity"... | 4 | train | seen | c1ccc(CCN2CCC(Nc3nc4cccnc4n3Cc3ccccc3)CC2)cc1 | bbbp+drd2+plogp |
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