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:a8a0a2ce04799247 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CCO)CC3)cc21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized log... | <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CC(=NOC)c4ccc(Cl)cc4Cl)CC3)cc21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CCO)CC3)cc21", "properties": {"plogp": {"source": -0.04, "target": 1.79, "change": 1.83}, "qed": {"source": 0.82, "target": 0.36, "change": -0.46}, "drd2": {"source": 0.03, "target": 0.23, "change": 0.2}, "bbbp": {"source": 0.17, "target": 0.38, "change": 0.21}, "mut... | bbbp+drd2+plogp | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CCO)CC3)cc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CC(=NOC)c4ccc(Cl)cc4Cl)CC3)cc21 | {
"plogp": {
"source": -0.04,
"target": 1.79,
"change": 1.83
},
"qed": {
"source": 0.82,
"target": 0.36,
"change": -0.46
},
"drd2": {
"source": 0.03,
"target": 0.23,
"change": 0.2
},
"bbbp": {
"source": 0.17,
"target": 0.38,
"change": 0.21
},
"mutagenici... | 2 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CC(=NOC)c4ccc(Cl)cc4Cl)CC3)cc21 | bbbp+drd2+plogp |
mumoinstruct:train:2cbc15277c518d5e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNS(=O)(=O)c1ccc(OCCCN2CCN(c3cc(=O)n(C)c(=O)n3C)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pena... | <SMILES> Cn1c(N2CCN(CCCOc3ccc(Cl)cc3)CC2)cc(=O)n(C)c1=O </SMILES> | {"source_smiles": "CNS(=O)(=O)c1ccc(OCCCN2CCN(c3cc(=O)n(C)c(=O)n3C)CC2)cc1", "properties": {"plogp": {"source": -1.11, "target": 0.34, "change": 1.45}, "qed": {"source": 0.54, "target": 0.69, "change": 0.15}, "drd2": {"source": 0.07, "target": 0.43, "change": 0.36}, "bbbp": {"source": 0.72, "target": 0.96, "change": 0.... | bbbp+drd2+plogp | CNS(=O)(=O)c1ccc(OCCCN2CCN(c3cc(=O)n(C)c(=O)n3C)CC2)cc1 | Cn1c(N2CCN(CCCOc3ccc(Cl)cc3)CC2)cc(=O)n(C)c1=O | {
"plogp": {
"source": -1.11,
"target": 0.34,
"change": 1.45
},
"qed": {
"source": 0.54,
"target": 0.69,
"change": 0.15
},
"drd2": {
"source": 0.07,
"target": 0.43,
"change": 0.36
},
"bbbp": {
"source": 0.72,
"target": 0.96,
"change": 0.24
},
"mutagenici... | 0 | train | seen | Cn1c(N2CCN(CCCOc3ccc(Cl)cc3)CC2)cc(=O)n(C)c1=O | bbbp+drd2+plogp |
mumoinstruct:train:f3a7cb7daaf73f1c | 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)C(O)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffic... | <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)C(O)C1", "properties": {"plogp": {"source": -0.88, "target": 1.29, "change": 2.17}, "qed": {"source": 0.46, "target": 0.62, "change": 0.16}, "drd2": {"source": 0.02, "target": 0.26, "change": 0.24}, "bbbp": {"source": 0.74, "target": 0.99, "c... | bbbp+drd2+plogp | O=C(C1C=C2c3cccc4[nH]cc(c34)CC2N(C(=O)Nc2ccccc2)C1)N1CCC(O)C(O)C1 | CCN(CC)CC1C=C2c3cccc4[nH]cc(c34)CC2N(C(=O)Nc2ccccc2)C1 | {
"plogp": {
"source": -0.88,
"target": 1.29,
"change": 2.17
},
"qed": {
"source": 0.46,
"target": 0.62,
"change": 0.16
},
"drd2": {
"source": 0.02,
"target": 0.26,
"change": 0.24
},
"bbbp": {
"source": 0.74,
"target": 0.99,
"change": 0.25
},
"mutagenici... | 1 | train | seen | CCN(CC)CC1C=C2c3cccc4[nH]cc(c34)CC2N(C(=O)Nc2ccccc2)C1 | bbbp+drd2+plogp |
mumoinstruct:train:ec71d9c684e74b4a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octano... | <SMILES> Oc1ccc2c3c1OC1c4[nH]c5ccc(F)cc5c4CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "CC(=O)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -28.61, "target": -25.95, "change": 2.66}, "qed": {"source": 0.29, "target": 0.58, "change": 0.29}, "drd2": {"source": 0.03, "target": 1.0, "change": 0.97}, "bbbp": {"source... | bbbp+drd2+plogp | CC(=O)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1c4[nH]c5ccc(F)cc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -28.61,
"target": -25.95,
"change": 2.66
},
"qed": {
"source": 0.29,
"target": 0.58,
"change": 0.29
},
"drd2": {
"source": 0.03,
"target": 1,
"change": 0.97
},
"bbbp": {
"source": 0.53,
"target": 0.97,
"change": 0.44
},
"mutagenici... | 2 | train | seen | Oc1ccc2c3c1OC1c4[nH]c5ccc(F)cc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | bbbp+drd2+plogp |
mumoinstruct:train:60e5834e81848c5e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2nc(-c3ccc(F)cc3)cc(C(O)C3CC4CCN3CC4C=NO)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penaliz... | <SMILES> CCC1CN2CCC1CC2C(O)c1cc(-c2ccc(F)cc2)nc2ccc(OC)cc12 </SMILES> | {"source_smiles": "COc1ccc2nc(-c3ccc(F)cc3)cc(C(O)C3CC4CCN3CC4C=NO)c2c1", "properties": {"plogp": {"source": -0.5, "target": 0.51, "change": 1.01}, "qed": {"source": 0.36, "target": 0.62, "change": 0.26}, "drd2": {"source": 0.45, "target": 0.77, "change": 0.32}, "bbbp": {"source": 0.69, "target": 0.92, "change": 0.23},... | bbbp+drd2+plogp | COc1ccc2nc(-c3ccc(F)cc3)cc(C(O)C3CC4CCN3CC4C=NO)c2c1 | CCC1CN2CCC1CC2C(O)c1cc(-c2ccc(F)cc2)nc2ccc(OC)cc12 | {
"plogp": {
"source": -0.5,
"target": 0.51,
"change": 1.01
},
"qed": {
"source": 0.36,
"target": 0.62,
"change": 0.26
},
"drd2": {
"source": 0.45,
"target": 0.77,
"change": 0.32
},
"bbbp": {
"source": 0.69,
"target": 0.92,
"change": 0.23
},
"mutagenicit... | 2 | train | seen | CCC1CN2CCC1CC2C(O)c1cc(-c2ccc(F)cc2)nc2ccc(OC)cc12 | bbbp+drd2+plogp |
mumoinstruct:train:609a1db729e10652 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1C(=O)CS(=O)(=O)c2cc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)ccc21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffici... | <SMILES> Cc1cc(-c2cc3ncn(C)c(=O)c3c(N3CCC(CO)C3)n2)ccc1C1CCN(C)CC1 </SMILES> | {"source_smiles": "CN1C(=O)CS(=O)(=O)c2cc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)ccc21", "properties": {"plogp": {"source": -1.79, "target": 0.28, "change": 2.07}, "qed": {"source": 0.59, "target": 0.66, "change": 0.07}, "drd2": {"source": 0.0, "target": 0.28, "change": 0.28}, "bbbp": {"source": 0.49, "target": 0.85, "cha... | bbbp+drd2+plogp | CN1C(=O)CS(=O)(=O)c2cc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)ccc21 | Cc1cc(-c2cc3ncn(C)c(=O)c3c(N3CCC(CO)C3)n2)ccc1C1CCN(C)CC1 | {
"plogp": {
"source": -1.79,
"target": 0.28,
"change": 2.07
},
"qed": {
"source": 0.59,
"target": 0.66,
"change": 0.07
},
"drd2": {
"source": 0,
"target": 0.28,
"change": 0.28
},
"bbbp": {
"source": 0.49,
"target": 0.85,
"change": 0.36
},
"mutagenicity"... | 1 | train | seen | Cc1cc(-c2cc3ncn(C)c(=O)c3c(N3CCC(CO)C3)n2)ccc1C1CCN(C)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:d3e2323ee1597101 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(C(=O)NCc2ccc(Cl)s2)ccc1OC1CC[NH+](C)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized log... | <SMILES> COc1ccc(C(=O)NCc2ccc(Cl)s2)cc1OC1CCN(C(C)C)CC1 </SMILES> | {"source_smiles": "COc1cc(C(=O)NCc2ccc(Cl)s2)ccc1OC1CC[NH+](C)CC1", "properties": {"plogp": {"source": -0.01, "target": 2.6, "change": 2.61}, "qed": {"source": 0.79, "target": 0.71, "change": -0.08}, "drd2": {"source": 0.03, "target": 0.24, "change": 0.21}, "bbbp": {"source": 0.56, "target": 0.93, "change": 0.37}, "mut... | bbbp+drd2+plogp | COc1cc(C(=O)NCc2ccc(Cl)s2)ccc1OC1CC[NH+](C)CC1 | COc1ccc(C(=O)NCc2ccc(Cl)s2)cc1OC1CCN(C(C)C)CC1 | {
"plogp": {
"source": -0.01,
"target": 2.6,
"change": 2.61
},
"qed": {
"source": 0.79,
"target": 0.71,
"change": -0.08
},
"drd2": {
"source": 0.03,
"target": 0.24,
"change": 0.21
},
"bbbp": {
"source": 0.56,
"target": 0.93,
"change": 0.37
},
"mutagenici... | 4 | train | seen | COc1ccc(C(=O)NCc2ccc(Cl)s2)cc1OC1CCN(C(C)C)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:dcc8d83a0bb55001 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(c1ccccc1)c1cc(Cl)ccc1NC(=O)C(c1ccccc1)N1CCN(CCO)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pena... | <SMILES> CCCN1CCN(C(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)c2ccccc2)CC1 </SMILES> | {"source_smiles": "O=C(c1ccccc1)c1cc(Cl)ccc1NC(=O)C(c1ccccc1)N1CCN(CCO)CC1", "properties": {"plogp": {"source": 1.67, "target": 2.7, "change": 1.03}, "qed": {"source": 0.48, "target": 0.45, "change": -0.03}, "drd2": {"source": 0.33, "target": 0.54, "change": 0.21}, "bbbp": {"source": 0.7, "target": 0.9, "change": 0.2},... | bbbp+drd2+plogp | O=C(c1ccccc1)c1cc(Cl)ccc1NC(=O)C(c1ccccc1)N1CCN(CCO)CC1 | CCCN1CCN(C(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)c2ccccc2)CC1 | {
"plogp": {
"source": 1.67,
"target": 2.7,
"change": 1.03
},
"qed": {
"source": 0.48,
"target": 0.45,
"change": -0.03
},
"drd2": {
"source": 0.33,
"target": 0.54,
"change": 0.21
},
"bbbp": {
"source": 0.7,
"target": 0.9,
"change": 0.2
},
"mutagenicity":... | 2 | train | seen | CCCN1CCN(C(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)c2ccccc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:979764e849489bdf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(C)O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficien... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(C)O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": 0.15, "target": 1.52, "change": 1.37}, "qed": {"source": 0.51, "target": 0.54, "change": 0.03}, "drd2": {"source": 0.23, "target": 0.46, "change": 0.23}, "bbbp": {"source": 0.28, "target": 0.79, "chang... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(C)O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": 0.15,
"target": 1.52,
"change": 1.37
},
"qed": {
"source": 0.51,
"target": 0.54,
"change": 0.03
},
"drd2": {
"source": 0.23,
"target": 0.46,
"change": 0.23
},
"bbbp": {
"source": 0.28,
"target": 0.79,
"change": 0.51
},
"mutagenicit... | 5 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:10a7c6ded8a7cf35 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(CC(=O)NCCO)c4ccccc43)CC2)C(C)C)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffic... | <SMILES> COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4ccsc4)c4ccccc43)CC2)C(C)C)c1 </SMILES> | {"source_smiles": "COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(CC(=O)NCCO)c4ccccc43)CC2)C(C)C)c1", "properties": {"plogp": {"source": 0.63, "target": 2.7, "change": 2.07}, "qed": {"source": 0.37, "target": 0.24, "change": -0.13}, "drd2": {"source": 0.06, "target": 0.34, "change": 0.28}, "bbbp": {"source": 0.39, "target": 0.82, "ch... | bbbp+drd2+plogp | COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(CC(=O)NCCO)c4ccccc43)CC2)C(C)C)c1 | COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4ccsc4)c4ccccc43)CC2)C(C)C)c1 | {
"plogp": {
"source": 0.63,
"target": 2.7,
"change": 2.07
},
"qed": {
"source": 0.37,
"target": 0.24,
"change": -0.13
},
"drd2": {
"source": 0.06,
"target": 0.34,
"change": 0.28
},
"bbbp": {
"source": 0.39,
"target": 0.82,
"change": 0.43
},
"mutagenicit... | 1 | train | seen | COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4ccsc4)c4ccccc43)CC2)C(C)C)c1 | bbbp+drd2+plogp |
mumoinstruct:train:51478e8fa7cea139 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2nccc(C(O)CN3CCC(NCc4ccc5nc[nH]c(=O)c5c4)CC3)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pen... | <SMILES> COc1ccc2nccc(C(O)CN3CCC(NCc4cc5ccccc5[nH]4)CC3)c2c1 </SMILES> | {"source_smiles": "COc1ccc2nccc(C(O)CN3CCC(NCc4ccc5nc[nH]c(=O)c5c4)CC3)c2c1", "properties": {"plogp": {"source": 0.36, "target": 1.4, "change": 1.04}, "qed": {"source": 0.39, "target": 0.41, "change": 0.02}, "drd2": {"source": 0.24, "target": 0.79, "change": 0.55}, "bbbp": {"source": 0.32, "target": 0.75, "change": 0.4... | bbbp+drd2+plogp | COc1ccc2nccc(C(O)CN3CCC(NCc4ccc5nc[nH]c(=O)c5c4)CC3)c2c1 | COc1ccc2nccc(C(O)CN3CCC(NCc4cc5ccccc5[nH]4)CC3)c2c1 | {
"plogp": {
"source": 0.36,
"target": 1.4,
"change": 1.04
},
"qed": {
"source": 0.39,
"target": 0.41,
"change": 0.02
},
"drd2": {
"source": 0.24,
"target": 0.79,
"change": 0.55
},
"bbbp": {
"source": 0.32,
"target": 0.75,
"change": 0.43
},
"mutagenicity... | 1 | train | seen | COc1ccc2nccc(C(O)CN3CCC(NCc4cc5ccccc5[nH]4)CC3)c2c1 | 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> COc1ccc2[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": -19.01, "change": 1.33}, "qed": {"source": 0.16, "target": 0.58, "change": 0.42}, "drd2": {"source": 0.43, "target": 0.94, "change": 0.51}, "bbbp": {"source": 0.58, "target": 0... | bbbp+drd2+plogp | N#CNC(N)=NCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | COc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -20.34,
"target": -19.01,
"change": 1.33
},
"qed": {
"source": 0.16,
"target": 0.58,
"change": 0.42
},
"drd2": {
"source": 0.43,
"target": 0.94,
"change": 0.51
},
"bbbp": {
"source": 0.58,
"target": 0.92,
"change": 0.34
},
"mutagen... | 0 | train | seen | COc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | bbbp+drd2+plogp |
mumoinstruct:train:7a39b2c38dc8c3aa | 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)N3CCN(C4CCC4)CC3)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": 1.52, "change": 1.3}, "qed": {"source": 0.58, "target": 0.54, "change": -0.04}, "drd2": {"source": 0.0, "target": 0.46, "change": 0.46}, "bbbp": {"source": 0.36, "target": 0.79, "change": 0... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CCNC(=O)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": 0.22,
"target": 1.52,
"change": 1.3
},
"qed": {
"source": 0.58,
"target": 0.54,
"change": -0.04
},
"drd2": {
"source": 0,
"target": 0.46,
"change": 0.46
},
"bbbp": {
"source": 0.36,
"target": 0.79,
"change": 0.43
},
"mutagenicity":... | 5 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:8f173cd83ae91f9f | 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> CC(C)CN1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 </SMILES> | {"source_smiles": "O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCC2(CC1)NCNC2=O", "properties": {"plogp": {"source": -0.77, "target": 1.56, "change": 2.33}, "qed": {"source": 0.52, "target": 0.6, "change": 0.08}, "drd2": {"source": 0.03, "target": 0.39, "change": 0.36}, "bbbp": {"source": 0.63, "target": 0.88, "chan... | bbbp+drd2+plogp | O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCC2(CC1)NCNC2=O | CC(C)CN1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 | {
"plogp": {
"source": -0.77,
"target": 1.56,
"change": 2.33
},
"qed": {
"source": 0.52,
"target": 0.6,
"change": 0.08
},
"drd2": {
"source": 0.03,
"target": 0.39,
"change": 0.36
},
"bbbp": {
"source": 0.63,
"target": 0.88,
"change": 0.25
},
"mutagenicit... | 4 | train | seen | CC(C)CN1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:e1ad1405c7e7fe41 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNNC(=O)C1CCC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CN1Cc1c(F)cccc1OC </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coef... | <SMILES> COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C </SMILES> | {"source_smiles": "CNNC(=O)C1CCC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CN1Cc1c(F)cccc1OC", "properties": {"plogp": {"source": -0.1, "target": 1.44, "change": 1.54}, "qed": {"source": 0.25, "target": 0.41, "change": 0.16}, "drd2": {"source": 0.08, "target": 0.34, "change": 0.26}, "bbbp": {"source": 0.39, "target": 0.78, ... | bbbp+drd2+plogp | CNNC(=O)C1CCC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CN1Cc1c(F)cccc1OC | COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C | {
"plogp": {
"source": -0.1,
"target": 1.44,
"change": 1.54
},
"qed": {
"source": 0.25,
"target": 0.41,
"change": 0.16
},
"drd2": {
"source": 0.08,
"target": 0.34,
"change": 0.26
},
"bbbp": {
"source": 0.39,
"target": 0.78,
"change": 0.39
},
"mutagenicit... | 5 | train | seen | COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C | bbbp+drd2+plogp |
mumoinstruct:train:6554d596fc06adc2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CN(CCC(=O)NCC(=O)O)CCC1(C)c1cccc(O)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
You... | <SMILES> CC1CN(CCC(=O)c2ccccc2)CCC1(C)c1cccc(O)c1 </SMILES> | {"source_smiles": "CC1CN(CCC(=O)NCC(=O)O)CCC1(C)c1cccc(O)c1", "properties": {"plogp": {"source": -0.51, "target": 1.56, "change": 2.07}, "qed": {"source": 0.73, "target": 0.83, "change": 0.1}, "drd2": {"source": 0.07, "target": 0.51, "change": 0.44}, "bbbp": {"source": 0.71, "target": 0.96, "change": 0.25}, "mutagenici... | bbbp+drd2+plogp | CC1CN(CCC(=O)NCC(=O)O)CCC1(C)c1cccc(O)c1 | CC1CN(CCC(=O)c2ccccc2)CCC1(C)c1cccc(O)c1 | {
"plogp": {
"source": -0.51,
"target": 1.56,
"change": 2.07
},
"qed": {
"source": 0.73,
"target": 0.83,
"change": 0.1
},
"drd2": {
"source": 0.07,
"target": 0.51,
"change": 0.44
},
"bbbp": {
"source": 0.71,
"target": 0.96,
"change": 0.25
},
"mutagenicit... | 4 | train | seen | CC1CN(CCC(=O)c2ccccc2)CCC1(C)c1cccc(O)c1 | bbbp+drd2+plogp |
mumoinstruct:train:3bd1eb552b7f1f0b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(S(N)(=O)=O)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized l... | <SMILES> COc1ccc(Cl)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 </SMILES> | {"source_smiles": "COc1ccc(S(N)(=O)=O)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1", "properties": {"plogp": {"source": -0.27, "target": 1.34, "change": 1.61}, "qed": {"source": 0.69, "target": 0.84, "change": 0.15}, "drd2": {"source": 0.02, "target": 0.62, "change": 0.6}, "bbbp": {"source": 0.68, "target": 0.94, "change": 0.26}, "mu... | bbbp+drd2+plogp | COc1ccc(S(N)(=O)=O)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 | COc1ccc(Cl)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 | {
"plogp": {
"source": -0.27,
"target": 1.34,
"change": 1.61
},
"qed": {
"source": 0.69,
"target": 0.84,
"change": 0.15
},
"drd2": {
"source": 0.02,
"target": 0.62,
"change": 0.6
},
"bbbp": {
"source": 0.68,
"target": 0.94,
"change": 0.26
},
"mutagenicit... | 1 | train | seen | COc1ccc(Cl)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 | bbbp+drd2+plogp |
mumoinstruct:train:09a23d89a3d80089 | 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> CC(C)(C)c1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)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": 3.89, "change": 1.42}, "qed": {"source": 0.21, "target": 0.36, "change": 0.15}, "drd2": {"source": 0.2, "target": 0.62, "change": 0.42}, "bbbp": {"source": 0.51, "target": 0.73, "ch... | bbbp+drd2+plogp | CCOC(=O)C(=O)Nc1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 | CC(C)(C)c1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 | {
"plogp": {
"source": 2.47,
"target": 3.89,
"change": 1.42
},
"qed": {
"source": 0.21,
"target": 0.36,
"change": 0.15
},
"drd2": {
"source": 0.2,
"target": 0.62,
"change": 0.42
},
"bbbp": {
"source": 0.51,
"target": 0.73,
"change": 0.22
},
"mutagenicity... | 2 | train | seen | CC(C)(C)c1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:066955eddfa0924e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NCCNC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
You... | <SMILES> OC(CNCCOc1ccc(Cl)cc1)COc1ccccc1 </SMILES> | {"source_smiles": "NCCNC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1", "properties": {"plogp": {"source": -0.52, "target": 1.39, "change": 1.91}, "qed": {"source": 0.34, "target": 0.7, "change": 0.36}, "drd2": {"source": 0.37, "target": 0.85, "change": 0.48}, "bbbp": {"source": 0.31, "target": 0.54, "change": 0.23}, "mutagenici... | bbbp+drd2+plogp | NCCNC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1 | OC(CNCCOc1ccc(Cl)cc1)COc1ccccc1 | {
"plogp": {
"source": -0.52,
"target": 1.39,
"change": 1.91
},
"qed": {
"source": 0.34,
"target": 0.7,
"change": 0.36
},
"drd2": {
"source": 0.37,
"target": 0.85,
"change": 0.48
},
"bbbp": {
"source": 0.31,
"target": 0.54,
"change": 0.23
},
"mutagenicit... | 5 | train | seen | OC(CNCCOc1ccc(Cl)cc1)COc1ccccc1 | bbbp+drd2+plogp |
mumoinstruct:train:be9c7529996b9110 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC1CCCN(c2ncc(Nc3c(C(=O)C4CC4)cnc4ccc(-c5cc(F)c(O)c(Cl)c5)cc34)cn2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coe... | <SMILES> CN1CCN(CCc2cccc(Nc3c(C(=O)C4CC4)cnc4ccc(-c5cc(F)c(O)c(Cl)c5)cc34)c2)CC1 </SMILES> | {"source_smiles": "NC1CCCN(c2ncc(Nc3c(C(=O)C4CC4)cnc4ccc(-c5cc(F)c(O)c(Cl)c5)cc34)cn2)C1", "properties": {"plogp": {"source": 1.87, "target": 3.38, "change": 1.51}, "qed": {"source": 0.28, "target": 0.24, "change": -0.04}, "drd2": {"source": 0.03, "target": 0.45, "change": 0.42}, "bbbp": {"source": 0.58, "target": 0.78... | bbbp+drd2+plogp | NC1CCCN(c2ncc(Nc3c(C(=O)C4CC4)cnc4ccc(-c5cc(F)c(O)c(Cl)c5)cc34)cn2)C1 | CN1CCN(CCc2cccc(Nc3c(C(=O)C4CC4)cnc4ccc(-c5cc(F)c(O)c(Cl)c5)cc34)c2)CC1 | {
"plogp": {
"source": 1.87,
"target": 3.38,
"change": 1.51
},
"qed": {
"source": 0.28,
"target": 0.24,
"change": -0.04
},
"drd2": {
"source": 0.03,
"target": 0.45,
"change": 0.42
},
"bbbp": {
"source": 0.58,
"target": 0.78,
"change": 0.2
},
"mutagenicit... | 0 | train | seen | CN1CCN(CCc2cccc(Nc3c(C(=O)C4CC4)cnc4ccc(-c5cc(F)c(O)c(Cl)c5)cc34)c2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:f27a83a6e89b79b7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1nccc(-c2ccc(C(=O)N3CC4CC3CN4c3ccc(F)cc3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeff... | <SMILES> CCc1nccc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1nccc(-c2ccc(C(=O)N3CC4CC3CN4c3ccc(F)cc3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": 0.4, "target": 1.54, "change": 1.14}, "qed": {"source": 0.37, "target": 0.56, "change": 0.19}, "drd2": {"source": 0.04, "target": 0.69, "change": 0.65}, "bbbp": {"source": 0.62, "target": 0.89, "c... | bbbp+drd2+plogp | CCc1nccc(-c2ccc(C(=O)N3CC4CC3CN4c3ccc(F)cc3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1nccc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": 0.4,
"target": 1.54,
"change": 1.14
},
"qed": {
"source": 0.37,
"target": 0.56,
"change": 0.19
},
"drd2": {
"source": 0.04,
"target": 0.69,
"change": 0.65
},
"bbbp": {
"source": 0.62,
"target": 0.89,
"change": 0.27
},
"mutagenicity... | 2 | train | seen | CCc1nccc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:f5530e85af348ade | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)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": "CNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1", "properties": {"plogp": {"source": 0.15, "target": 1.26, "change": 1.11}, "qed": {"source": 0.89, "target": 0.85, "change": -0.04}, "drd2": {"source": 0.03, "target": 0.44, "change": 0.41}, "bbbp": {"source": 0.32, "target": 0.68, "change": 0.36}, "mutag... | bbbp+drd2+plogp | CNC1CN(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": 0.15,
"target": 1.26,
"change": 1.11
},
"qed": {
"source": 0.89,
"target": 0.85,
"change": -0.04
},
"drd2": {
"source": 0.03,
"target": 0.44,
"change": 0.41
},
"bbbp": {
"source": 0.32,
"target": 0.68,
"change": 0.36
},
"mutagenici... | 0 | train | seen | CC(C)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:eb8f04d5c8b01d81 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(CO)C(N)=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pen... | <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C </SMILES> | {"source_smiles": "Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(CO)C(N)=O", "properties": {"plogp": {"source": -2.27, "target": 0.32, "change": 2.59}, "qed": {"source": 0.39, "target": 0.9, "change": 0.51}, "drd2": {"source": 0.01, "target": 0.24, "change": 0.23}, "bbbp": {"source": 0.12, "target": 0.82, "change": 0.... | bbbp+drd2+plogp | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(CO)C(N)=O | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C | {
"plogp": {
"source": -2.27,
"target": 0.32,
"change": 2.59
},
"qed": {
"source": 0.39,
"target": 0.9,
"change": 0.51
},
"drd2": {
"source": 0.01,
"target": 0.24,
"change": 0.23
},
"bbbp": {
"source": 0.12,
"target": 0.82,
"change": 0.7
},
"mutagenicity... | 1 | train | seen | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C | bbbp+drd2+plogp |
mumoinstruct:train:d9136ffe8ffa4b7f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNS(=O)(=O)c1ccc2c(C(=O)NCC(O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition... | <SMILES> O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(F)ccc12 </SMILES> | {"source_smiles": "CNS(=O)(=O)c1ccc2c(C(=O)NCC(O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1", "properties": {"plogp": {"source": -0.06, "target": 1.01, "change": 1.07}, "qed": {"source": 0.3, "target": 0.45, "change": 0.15}, "drd2": {"source": 0.37, "target": 0.91, "change": 0.54}, "bbbp": {"source": 0.21, "target": 0... | bbbp+drd2+plogp | CNS(=O)(=O)c1ccc2c(C(=O)NCC(O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1 | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(F)ccc12 | {
"plogp": {
"source": -0.06,
"target": 1.01,
"change": 1.07
},
"qed": {
"source": 0.3,
"target": 0.45,
"change": 0.15
},
"drd2": {
"source": 0.37,
"target": 0.91,
"change": 0.54
},
"bbbp": {
"source": 0.21,
"target": 0.6,
"change": 0.39
},
"mutagenicity... | 4 | train | seen | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(F)ccc12 | bbbp+drd2+plogp |
mumoinstruct:train:fd1fbfe41ed34690 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC1(CC)CC[NH+](C2CCC([NH3+])C2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your res... | <SMILES> CCC1(CCc2ccc(F)cc2)CC[NH+](C2CCC([NH3+])C2)CC1 </SMILES> | {"source_smiles": "CCC1(CC)CC[NH+](C2CCC([NH3+])C2)CC1", "properties": {"plogp": {"source": -4.39, "target": -2.35, "change": 2.04}, "qed": {"source": 0.71, "target": 0.83, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.24, "change": 0.23}, "bbbp": {"source": 0.65, "target": 0.87, "change": 0.22}, "mutagenicity"... | bbbp+drd2+plogp | CCC1(CC)CC[NH+](C2CCC([NH3+])C2)CC1 | CCC1(CCc2ccc(F)cc2)CC[NH+](C2CCC([NH3+])C2)CC1 | {
"plogp": {
"source": -4.39,
"target": -2.35,
"change": 2.04
},
"qed": {
"source": 0.71,
"target": 0.83,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0.24,
"change": 0.23
},
"bbbp": {
"source": 0.65,
"target": 0.87,
"change": 0.22
},
"mutagenic... | 0 | train | seen | CCC1(CCc2ccc(F)cc2)CC[NH+](C2CCC([NH3+])C2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:c44b52a30bef290e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> c1c[nH]c(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penaliz... | <SMILES> Fc1ccc(CCN2CCN(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": 0.46, "change": -0.05}, "drd2": {"source": 0.19, "target": 0.86, "change": 0.67}, "bbbp": {"source": 0.66, "target": 0.87, "change": 0.21}... | bbbp+drd2+plogp | c1c[nH]c(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)n1 | Fc1ccc(CCN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1 | {
"plogp": {
"source": 0.36,
"target": 1.68,
"change": 1.32
},
"qed": {
"source": 0.51,
"target": 0.46,
"change": -0.05
},
"drd2": {
"source": 0.19,
"target": 0.86,
"change": 0.67
},
"bbbp": {
"source": 0.66,
"target": 0.87,
"change": 0.21
},
"mutagenici... | 2 | train | seen | Fc1ccc(CCN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:cd12c8e778400d4c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCn1cnnn1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient ... | <SMILES> COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCC(F)(F)CC1 </SMILES> | {"source_smiles": "COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCn1cnnn1", "properties": {"plogp": {"source": 0.86, "target": 2.44, "change": 1.58}, "qed": {"source": 0.34, "target": 0.32, "change": -0.02}, "drd2": {"source": 0.01, "target": 0.23, "change": 0.22}, "bbbp": {"source": 0.53, "target": 0.85, "change... | bbbp+drd2+plogp | COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCn1cnnn1 | COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCC(F)(F)CC1 | {
"plogp": {
"source": 0.86,
"target": 2.44,
"change": 1.58
},
"qed": {
"source": 0.34,
"target": 0.32,
"change": -0.02
},
"drd2": {
"source": 0.01,
"target": 0.23,
"change": 0.22
},
"bbbp": {
"source": 0.53,
"target": 0.85,
"change": 0.32
},
"mutagenici... | 5 | train | seen | COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCC(F)(F)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:82a09f6843eb075c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)Oc1ccccc1N1CCN(CC(O)CNC(=O)c2ccc3c(c2)C(=O)N(c2ccc([N+](=O)[O-])cc2)C3=O)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water p... | <SMILES> CC(C)Oc1ccccc1N1CCN(CC(O)CNC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Cl)c(Cl)c2)C3=O)CC1 </SMILES> | {"source_smiles": "CC(C)Oc1ccccc1N1CCN(CC(O)CNC(=O)c2ccc3c(c2)C(=O)N(c2ccc([N+](=O)[O-])cc2)C3=O)CC1", "properties": {"plogp": {"source": 0.6, "target": 1.61, "change": 1.01}, "qed": {"source": 0.21, "target": 0.34, "change": 0.13}, "drd2": {"source": 0.11, "target": 0.49, "change": 0.38}, "bbbp": {"source": 0.2, "targ... | bbbp+drd2+plogp | CC(C)Oc1ccccc1N1CCN(CC(O)CNC(=O)c2ccc3c(c2)C(=O)N(c2ccc([N+](=O)[O-])cc2)C3=O)CC1 | CC(C)Oc1ccccc1N1CCN(CC(O)CNC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Cl)c(Cl)c2)C3=O)CC1 | {
"plogp": {
"source": 0.6,
"target": 1.61,
"change": 1.01
},
"qed": {
"source": 0.21,
"target": 0.34,
"change": 0.13
},
"drd2": {
"source": 0.11,
"target": 0.49,
"change": 0.38
},
"bbbp": {
"source": 0.2,
"target": 0.42,
"change": 0.22
},
"mutagenicity"... | 2 | train | seen | CC(C)Oc1ccccc1N1CCN(CC(O)CNC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Cl)c(Cl)c2)C3=O)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:3ee0157a2297e5d7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pena... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCC4(CC3)CN(C)C4)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.82, "target": 0.32, "change": 1.14}, "qed": {"source": 0.61, "target": 0.57, "change": -0.04}, "drd2": {"source": 0.01, "target": 0.23, "change": 0.22}, "bbbp": {"source": 0.44, "target": 0.74, "change": 0... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCC4(CC3)CN(C)C4)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.82,
"target": 0.32,
"change": 1.14
},
"qed": {
"source": 0.61,
"target": 0.57,
"change": -0.04
},
"drd2": {
"source": 0.01,
"target": 0.23,
"change": 0.22
},
"bbbp": {
"source": 0.44,
"target": 0.74,
"change": 0.3
},
"mutagenici... | 1 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCC4(CC3)CN(C)C4)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:60fc2a28feec2f6f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCN(Cc1[nH+]cc(C)c(OC)c1C)CC(C)(C)C[NH3+] </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Yo... | <SMILES> CCN(Cc1[nH+]cc(C)c(OC)c1C)CC(C)(C)Cc1cccc(Br)c1 </SMILES> | {"source_smiles": "CCN(Cc1[nH+]cc(C)c(OC)c1C)CC(C)(C)C[NH3+]", "properties": {"plogp": {"source": -2.19, "target": 1.45, "change": 3.64}, "qed": {"source": 0.82, "target": 0.6, "change": -0.22}, "drd2": {"source": 0.04, "target": 0.25, "change": 0.21}, "bbbp": {"source": 0.54, "target": 0.87, "change": 0.33}, "mutageni... | bbbp+drd2+plogp | CCN(Cc1[nH+]cc(C)c(OC)c1C)CC(C)(C)C[NH3+] | CCN(Cc1[nH+]cc(C)c(OC)c1C)CC(C)(C)Cc1cccc(Br)c1 | {
"plogp": {
"source": -2.19,
"target": 1.45,
"change": 3.64
},
"qed": {
"source": 0.82,
"target": 0.6,
"change": -0.22
},
"drd2": {
"source": 0.04,
"target": 0.25,
"change": 0.21
},
"bbbp": {
"source": 0.54,
"target": 0.87,
"change": 0.33
},
"mutagenici... | 4 | train | seen | CCN(Cc1[nH+]cc(C)c(OC)c1C)CC(C)(C)Cc1cccc(Br)c1 | bbbp+drd2+plogp |
mumoinstruct:train:103663b6a2267af1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3C1C5)CC1C2Cc3ccc(O)c5c3C1(CCN2C)C4O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partitio... | <SMILES> CC1=CCC2C3Cc4ccc(O)c5c4C2(CCN3C)C1O5 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3C1C5)CC1C2Cc3ccc(O)c5c3C1(CCN2C)C4O5", "properties": {"plogp": {"source": -27.71, "target": -19.82, "change": 7.89}, "qed": {"source": 0.39, "target": 0.74, "change": 0.35}, "drd2": {"source": 0.04, "target": 0.86, "change": 0.82}, "bbbp": {"source": 0.74, "targe... | bbbp+drd2+plogp | CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3C1C5)CC1C2Cc3ccc(O)c5c3C1(CCN2C)C4O5 | CC1=CCC2C3Cc4ccc(O)c5c4C2(CCN3C)C1O5 | {
"plogp": {
"source": -27.71,
"target": -19.82,
"change": 7.89
},
"qed": {
"source": 0.39,
"target": 0.74,
"change": 0.35
},
"drd2": {
"source": 0.04,
"target": 0.86,
"change": 0.82
},
"bbbp": {
"source": 0.74,
"target": 0.99,
"change": 0.25
},
"mutagen... | 2 | train | seen | CC1=CCC2C3Cc4ccc(O)c5c4C2(CCN3C)C1O5 | bbbp+drd2+plogp |
mumoinstruct:train:e47aebfddb68fd13 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CC(O)C(CO)C4)n3)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (... | <SMILES> CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(C(C)(C)O)C4)n3)cc2)CC1 </SMILES> | {"source_smiles": "CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CC(O)C(CO)C4)n3)cc2)CC1", "properties": {"plogp": {"source": -1.67, "target": -0.1, "change": 1.57}, "qed": {"source": 0.59, "target": 0.64, "change": 0.05}, "drd2": {"source": 0.07, "target": 0.28, "change": 0.21}, "bbbp": {"source": 0.24, "target": 0.57, "change"... | bbbp+drd2+plogp | CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CC(O)C(CO)C4)n3)cc2)CC1 | CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(C(C)(C)O)C4)n3)cc2)CC1 | {
"plogp": {
"source": -1.67,
"target": -0.1,
"change": 1.57
},
"qed": {
"source": 0.59,
"target": 0.64,
"change": 0.05
},
"drd2": {
"source": 0.07,
"target": 0.28,
"change": 0.21
},
"bbbp": {
"source": 0.24,
"target": 0.57,
"change": 0.33
},
"mutagenici... | 5 | train | seen | CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(C(C)(C)O)C4)n3)cc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:a8b169a82efcc91b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2nccc(C(O)CN3CCC(NC(=O)C=Cc4ccc5[nH]c(=O)ccc5c4)CC3)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficie... | <SMILES> COc1ccc2nccc(C(O)CN3CCC(NC(=O)C=Cc4cccc(-c5ccccc5)c4)CC3)c2c1 </SMILES> | {"source_smiles": "COc1ccc2nccc(C(O)CN3CCC(NC(=O)C=Cc4ccc5[nH]c(=O)ccc5c4)CC3)c2c1", "properties": {"plogp": {"source": 0.76, "target": 2.27, "change": 1.51}, "qed": {"source": 0.34, "target": 0.32, "change": -0.02}, "drd2": {"source": 0.24, "target": 0.56, "change": 0.32}, "bbbp": {"source": 0.21, "target": 0.46, "cha... | bbbp+drd2+plogp | COc1ccc2nccc(C(O)CN3CCC(NC(=O)C=Cc4ccc5[nH]c(=O)ccc5c4)CC3)c2c1 | COc1ccc2nccc(C(O)CN3CCC(NC(=O)C=Cc4cccc(-c5ccccc5)c4)CC3)c2c1 | {
"plogp": {
"source": 0.76,
"target": 2.27,
"change": 1.51
},
"qed": {
"source": 0.34,
"target": 0.32,
"change": -0.02
},
"drd2": {
"source": 0.24,
"target": 0.56,
"change": 0.32
},
"bbbp": {
"source": 0.21,
"target": 0.46,
"change": 0.25
},
"mutagenici... | 4 | train | seen | COc1ccc2nccc(C(O)CN3CCC(NC(=O)C=Cc4cccc(-c5ccccc5)c4)CC3)c2c1 | bbbp+drd2+plogp |
mumoinstruct:train:87157e7836faa642 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized... | <SMILES> COc1cccc(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)c1OC </SMILES> | {"source_smiles": "CC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1", "properties": {"plogp": {"source": 0.54, "target": 1.56, "change": 1.02}, "qed": {"source": 0.89, "target": 0.55, "change": -0.34}, "drd2": {"source": 0.0, "target": 0.55, "change": 0.55}, "bbbp": {"source": 0.48, "target": 0.77, "change": 0.29}, "... | bbbp+drd2+plogp | CC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | COc1cccc(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)c1OC | {
"plogp": {
"source": 0.54,
"target": 1.56,
"change": 1.02
},
"qed": {
"source": 0.89,
"target": 0.55,
"change": -0.34
},
"drd2": {
"source": 0,
"target": 0.55,
"change": 0.55
},
"bbbp": {
"source": 0.48,
"target": 0.77,
"change": 0.29
},
"mutagenicity"... | 5 | train | seen | COc1cccc(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)c1OC | bbbp+drd2+plogp |
mumoinstruct:train:3d1cbf0f4dd6ec32 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(S(=O)(=O)NCCO)ccc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partiti... | <SMILES> O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2ccc(F)cc12 </SMILES> | {"source_smiles": "O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(S(=O)(=O)NCCO)ccc12", "properties": {"plogp": {"source": -0.59, "target": 1.01, "change": 1.6}, "qed": {"source": 0.22, "target": 0.45, "change": 0.23}, "drd2": {"source": 0.27, "target": 0.91, "change": 0.64}, "bbbp": {"source": 0.19, "target":... | bbbp+drd2+plogp | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(S(=O)(=O)NCCO)ccc12 | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2ccc(F)cc12 | {
"plogp": {
"source": -0.59,
"target": 1.01,
"change": 1.6
},
"qed": {
"source": 0.22,
"target": 0.45,
"change": 0.23
},
"drd2": {
"source": 0.27,
"target": 0.91,
"change": 0.64
},
"bbbp": {
"source": 0.19,
"target": 0.61,
"change": 0.42
},
"mutagenicit... | 1 | train | seen | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2ccc(F)cc12 | bbbp+drd2+plogp |
mumoinstruct:train:f52254f3819f3db5 | 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)N1CCCOCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penaliz... | <SMILES> CN1CCC(CN2CCN(C(=O)c3cc4cc(Nc5nccc(-c6ccccn6)n5)ccc4[nH]3)CC2)CC1 </SMILES> | {"source_smiles": "O=C(c1cc2cc(Nc3nccc(-c4ccccn4)n3)ccc2[nH]1)N1CCCOCC1", "properties": {"plogp": {"source": -1.84, "target": 1.59, "change": 3.43}, "qed": {"source": 0.53, "target": 0.41, "change": -0.12}, "drd2": {"source": 0.01, "target": 0.24, "change": 0.23}, "bbbp": {"source": 0.51, "target": 0.75, "change": 0.24... | bbbp+drd2+plogp | O=C(c1cc2cc(Nc3nccc(-c4ccccn4)n3)ccc2[nH]1)N1CCCOCC1 | CN1CCC(CN2CCN(C(=O)c3cc4cc(Nc5nccc(-c6ccccn6)n5)ccc4[nH]3)CC2)CC1 | {
"plogp": {
"source": -1.84,
"target": 1.59,
"change": 3.43
},
"qed": {
"source": 0.53,
"target": 0.41,
"change": -0.12
},
"drd2": {
"source": 0.01,
"target": 0.24,
"change": 0.23
},
"bbbp": {
"source": 0.51,
"target": 0.75,
"change": 0.24
},
"mutagenic... | 5 | train | seen | CN1CCC(CN2CCN(C(=O)c3cc4cc(Nc5nccc(-c6ccccn6)n5)ccc4[nH]3)CC2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:f687bdf852b8a3f5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc([N+]4([O-])CC[N+](C)([O-])CC4)ccc3OC(F)(F)F)ncc1CC2 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water pa... | <SMILES> CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)CC1 </SMILES> | {"source_smiles": "Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc([N+]4([O-])CC[N+](C)([O-])CC4)ccc3OC(F)(F)F)ncc1CC2", "properties": {"plogp": {"source": -0.85, "target": 0.31, "change": 1.16}, "qed": {"source": 0.37, "target": 0.55, "change": 0.18}, "drd2": {"source": 0.02, "target": 0.32, "change": 0.3}, "bbbp": {"source": 0.41, "tar... | bbbp+drd2+plogp | Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc([N+]4([O-])CC[N+](C)([O-])CC4)ccc3OC(F)(F)F)ncc1CC2 | CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)CC1 | {
"plogp": {
"source": -0.85,
"target": 0.31,
"change": 1.16
},
"qed": {
"source": 0.37,
"target": 0.55,
"change": 0.18
},
"drd2": {
"source": 0.02,
"target": 0.32,
"change": 0.3
},
"bbbp": {
"source": 0.41,
"target": 0.87,
"change": 0.46
},
"mutagenicit... | 2 | train | seen | CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:9769715d3a81fa45 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(C(C)CO)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffici... | <SMILES> CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(CC4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(C(C)CO)CC3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.34, "target": 0.99, "change": 1.33}, "qed": {"source": 0.51, "target": 0.54, "change": 0.03}, "drd2": {"source": 0.19, "target": 0.47, "change": 0.28}, "bbbp": {"source": 0.39, "target": 0.86, "ch... | bbbp+drd2+plogp | CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(C(C)CO)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(CC4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.34,
"target": 0.99,
"change": 1.33
},
"qed": {
"source": 0.51,
"target": 0.54,
"change": 0.03
},
"drd2": {
"source": 0.19,
"target": 0.47,
"change": 0.28
},
"bbbp": {
"source": 0.39,
"target": 0.86,
"change": 0.47
},
"mutagenici... | 1 | train | seen | CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(CC4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:24da135c34b6a6b6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(C(O)CS(=O)(=O)CCO)N1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeff... | <SMILES> O=C1OC(COc2ccon2)CN1c1cc(F)c(C2=CCN(Cc3ccccc3)CC2)c(F)c1 </SMILES> | {"source_smiles": "O=C(C(O)CS(=O)(=O)CCO)N1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1", "properties": {"plogp": {"source": -2.34, "target": 1.34, "change": 3.68}, "qed": {"source": 0.43, "target": 0.5, "change": 0.07}, "drd2": {"source": 0.01, "target": 0.44, "change": 0.43}, "bbbp": {"source": 0.52, "target": 0.91, "... | bbbp+drd2+plogp | O=C(C(O)CS(=O)(=O)CCO)N1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 | O=C1OC(COc2ccon2)CN1c1cc(F)c(C2=CCN(Cc3ccccc3)CC2)c(F)c1 | {
"plogp": {
"source": -2.34,
"target": 1.34,
"change": 3.68
},
"qed": {
"source": 0.43,
"target": 0.5,
"change": 0.07
},
"drd2": {
"source": 0.01,
"target": 0.44,
"change": 0.43
},
"bbbp": {
"source": 0.52,
"target": 0.91,
"change": 0.39
},
"mutagenicit... | 2 | train | seen | O=C1OC(COc2ccon2)CN1c1cc(F)c(C2=CCN(Cc3ccccc3)CC2)c(F)c1 | bbbp+drd2+plogp |
mumoinstruct:train:5722613394e0e65d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOc1cc2ncc(C(N)=O)c(Nc3cccc(Cl)c3Cl)c2cc1N1CCN(C(=O)CO)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (... | <SMILES> CCOc1cc2ncc(C(N)=O)c(Nc3cccc(Cl)c3Cl)c2cc1C1CCN(C)CC1 </SMILES> | {"source_smiles": "CCOc1cc2ncc(C(N)=O)c(Nc3cccc(Cl)c3Cl)c2cc1N1CCN(C(=O)CO)CC1", "properties": {"plogp": {"source": 1.33, "target": 2.91, "change": 1.58}, "qed": {"source": 0.44, "target": 0.49, "change": 0.05}, "drd2": {"source": 0.03, "target": 0.73, "change": 0.7}, "bbbp": {"source": 0.3, "target": 0.93, "change": 0... | bbbp+drd2+plogp | CCOc1cc2ncc(C(N)=O)c(Nc3cccc(Cl)c3Cl)c2cc1N1CCN(C(=O)CO)CC1 | CCOc1cc2ncc(C(N)=O)c(Nc3cccc(Cl)c3Cl)c2cc1C1CCN(C)CC1 | {
"plogp": {
"source": 1.33,
"target": 2.91,
"change": 1.58
},
"qed": {
"source": 0.44,
"target": 0.49,
"change": 0.05
},
"drd2": {
"source": 0.03,
"target": 0.73,
"change": 0.7
},
"bbbp": {
"source": 0.3,
"target": 0.93,
"change": 0.63
},
"mutagenicity"... | 2 | train | seen | CCOc1cc2ncc(C(N)=O)c(Nc3cccc(Cl)c3Cl)c2cc1C1CCN(C)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:d1607077f772de2a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-wate... | <SMILES> NCCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4", "properties": {"plogp": {"source": -28.81, "target": -19.5, "change": 9.31}, "qed": {"source": 0.26, "target": 0.48, "change": 0.22}, "drd2": {"source": 0.04, "target": 0.94, "change": 0.9}, "bbbp": {"source": 0.57... | bbbp+drd2+plogp | Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 | NCCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -28.81,
"target": -19.5,
"change": 9.31
},
"qed": {
"source": 0.26,
"target": 0.48,
"change": 0.22
},
"drd2": {
"source": 0.04,
"target": 0.94,
"change": 0.9
},
"bbbp": {
"source": 0.57,
"target": 0.91,
"change": 0.34
},
"mutagenic... | 0 | train | seen | NCCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | bbbp+drd2+plogp |
mumoinstruct:train:05cdfc3f2cfe2e94 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(C(O)CO)N1CC=C(c2c(F)cc(N3CC(CO)OC3=O)cc2F)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized ... | <SMILES> O=C1OC(CO)CN1c1cc(F)c(C2=CCN(Cc3ccccc3)CC2)c(F)c1 </SMILES> | {"source_smiles": "O=C(C(O)CO)N1CC=C(c2c(F)cc(N3CC(CO)OC3=O)cc2F)CC1", "properties": {"plogp": {"source": -2.13, "target": 0.97, "change": 3.1}, "qed": {"source": 0.66, "target": 0.83, "change": 0.17}, "drd2": {"source": 0.01, "target": 0.61, "change": 0.6}, "bbbp": {"source": 0.6, "target": 0.83, "change": 0.23}, "mut... | bbbp+drd2+plogp | O=C(C(O)CO)N1CC=C(c2c(F)cc(N3CC(CO)OC3=O)cc2F)CC1 | O=C1OC(CO)CN1c1cc(F)c(C2=CCN(Cc3ccccc3)CC2)c(F)c1 | {
"plogp": {
"source": -2.13,
"target": 0.97,
"change": 3.1
},
"qed": {
"source": 0.66,
"target": 0.83,
"change": 0.17
},
"drd2": {
"source": 0.01,
"target": 0.61,
"change": 0.6
},
"bbbp": {
"source": 0.6,
"target": 0.83,
"change": 0.23
},
"mutagenicity"... | 5 | train | seen | O=C1OC(CO)CN1c1cc(F)c(C2=CCN(Cc3ccccc3)CC2)c(F)c1 | bbbp+drd2+plogp |
mumoinstruct:train:8ee274e02817c61d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(Cc1ccc(OC(C(=O)O)C(=O)O)cc1)NCC(O)c1cccc(Cl)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized ... | <SMILES> COc1cccc(CC(C)NCC(O)c2cccc(Cl)c2)c1 </SMILES> | {"source_smiles": "CC(Cc1ccc(OC(C(=O)O)C(=O)O)cc1)NCC(O)c1cccc(Cl)c1", "properties": {"plogp": {"source": 0.21, "target": 1.47, "change": 1.26}, "qed": {"source": 0.45, "target": 0.82, "change": 0.37}, "drd2": {"source": 0.01, "target": 0.24, "change": 0.23}, "bbbp": {"source": 0.2, "target": 0.54, "change": 0.34}, "mu... | bbbp+drd2+plogp | CC(Cc1ccc(OC(C(=O)O)C(=O)O)cc1)NCC(O)c1cccc(Cl)c1 | COc1cccc(CC(C)NCC(O)c2cccc(Cl)c2)c1 | {
"plogp": {
"source": 0.21,
"target": 1.47,
"change": 1.26
},
"qed": {
"source": 0.45,
"target": 0.82,
"change": 0.37
},
"drd2": {
"source": 0.01,
"target": 0.24,
"change": 0.23
},
"bbbp": {
"source": 0.2,
"target": 0.54,
"change": 0.34
},
"mutagenicity... | 4 | train | seen | COc1cccc(CC(C)NCC(O)c2cccc(Cl)c2)c1 | bbbp+drd2+plogp |
mumoinstruct:train:acdf6c8a486b9ea4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(O)c(C(CC(=O)N2CCOCC2)c2ccc3c(c2)OCO3)c(OC)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalize... | <SMILES> COc1cc(O)c(C(CCN2CCN(c3ccccc3)CC2)c2ccc3c(c2)OCO3)c(OC)c1 </SMILES> | {"source_smiles": "COc1cc(O)c(C(CC(=O)N2CCOCC2)c2ccc3c(c2)OCO3)c(OC)c1", "properties": {"plogp": {"source": 0.35, "target": 1.76, "change": 1.41}, "qed": {"source": 0.78, "target": 0.51, "change": -0.27}, "drd2": {"source": 0.0, "target": 0.29, "change": 0.29}, "bbbp": {"source": 0.7, "target": 0.9, "change": 0.2}, "mu... | bbbp+drd2+plogp | COc1cc(O)c(C(CC(=O)N2CCOCC2)c2ccc3c(c2)OCO3)c(OC)c1 | COc1cc(O)c(C(CCN2CCN(c3ccccc3)CC2)c2ccc3c(c2)OCO3)c(OC)c1 | {
"plogp": {
"source": 0.35,
"target": 1.76,
"change": 1.41
},
"qed": {
"source": 0.78,
"target": 0.51,
"change": -0.27
},
"drd2": {
"source": 0,
"target": 0.29,
"change": 0.29
},
"bbbp": {
"source": 0.7,
"target": 0.9,
"change": 0.2
},
"mutagenicity": {... | 0 | train | seen | COc1cc(O)c(C(CCN2CCN(c3ccccc3)CC2)c2ccc3c(c2)OCO3)c(OC)c1 | bbbp+drd2+plogp |
mumoinstruct:train:05a950e42aee12b8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCC4(CNC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCC4(CNC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.29, "target": 1.15, "change": 1.44}, "qed": {"source": 0.59, "target": 0.57, "change": -0.02}, "drd2": {"source": 0.07, "target": 0.46, "change": 0.39}, "bbbp": {"source": 0.46, "target": 0.84, "change... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CCC4(CNC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.29,
"target": 1.15,
"change": 1.44
},
"qed": {
"source": 0.59,
"target": 0.57,
"change": -0.02
},
"drd2": {
"source": 0.07,
"target": 0.46,
"change": 0.39
},
"bbbp": {
"source": 0.46,
"target": 0.84,
"change": 0.38
},
"mutagenic... | 5 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:b4601abb041ae5ff | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCCc1ccc(OCC(O)CN2CCN(CCO)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your respo... | <SMILES> CCCc1ccc(OCC(O)CN2CCN(c3ccccn3)CC2)cc1 </SMILES> | {"source_smiles": "CCCc1ccc(OCC(O)CN2CCN(CCO)CC2)cc1", "properties": {"plogp": {"source": -0.1, "target": 0.99, "change": 1.09}, "qed": {"source": 0.71, "target": 0.79, "change": 0.08}, "drd2": {"source": 0.0, "target": 0.5, "change": 0.5}, "bbbp": {"source": 0.55, "target": 0.83, "change": 0.28}, "mutagenicity": {"sou... | bbbp+drd2+plogp | CCCc1ccc(OCC(O)CN2CCN(CCO)CC2)cc1 | CCCc1ccc(OCC(O)CN2CCN(c3ccccn3)CC2)cc1 | {
"plogp": {
"source": -0.1,
"target": 0.99,
"change": 1.09
},
"qed": {
"source": 0.71,
"target": 0.79,
"change": 0.08
},
"drd2": {
"source": 0,
"target": 0.5,
"change": 0.5
},
"bbbp": {
"source": 0.55,
"target": 0.83,
"change": 0.28
},
"mutagenicity": {... | 0 | train | seen | CCCc1ccc(OCC(O)CN2CCN(c3ccccn3)CC2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:92e04bb997256104 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)nc2c1NC1CCC(NC(=O)C2CCCN2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffic... | <SMILES> CC(=O)c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)nc2c1NC1CCC(CN2CCN(C)CC2)CC1 </SMILES> | {"source_smiles": "CC(=O)c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)nc2c1NC1CCC(NC(=O)C2CCCN2)CC1", "properties": {"plogp": {"source": 1.23, "target": 2.29, "change": 1.06}, "qed": {"source": 0.35, "target": 0.43, "change": 0.08}, "drd2": {"source": 0.05, "target": 0.32, "change": 0.27}, "bbbp": {"source": 0.41, "target": 0.81, "ch... | bbbp+drd2+plogp | CC(=O)c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)nc2c1NC1CCC(NC(=O)C2CCCN2)CC1 | CC(=O)c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)nc2c1NC1CCC(CN2CCN(C)CC2)CC1 | {
"plogp": {
"source": 1.23,
"target": 2.29,
"change": 1.06
},
"qed": {
"source": 0.35,
"target": 0.43,
"change": 0.08
},
"drd2": {
"source": 0.05,
"target": 0.32,
"change": 0.27
},
"bbbp": {
"source": 0.41,
"target": 0.81,
"change": 0.4
},
"mutagenicity... | 5 | train | seen | CC(=O)c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)nc2c1NC1CCC(CN2CCN(C)CC2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:b419be8b621d87b5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2nccc(C(O)CN3CCC(NCc4nc5c(C#N)cccc5[nH]4)CC3)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pen... | <SMILES> COc1ccc2nccc(C(O)CN3CCC(NCc4cc5c(Cl)cccc5[nH]4)CC3)c2c1 </SMILES> | {"source_smiles": "COc1ccc2nccc(C(O)CN3CCC(NCc4nc5c(C#N)cccc5[nH]4)CC3)c2c1", "properties": {"plogp": {"source": 0.59, "target": 1.72, "change": 1.13}, "qed": {"source": 0.39, "target": 0.37, "change": -0.02}, "drd2": {"source": 0.46, "target": 0.95, "change": 0.49}, "bbbp": {"source": 0.34, "target": 0.59, "change": 0... | bbbp+drd2+plogp | COc1ccc2nccc(C(O)CN3CCC(NCc4nc5c(C#N)cccc5[nH]4)CC3)c2c1 | COc1ccc2nccc(C(O)CN3CCC(NCc4cc5c(Cl)cccc5[nH]4)CC3)c2c1 | {
"plogp": {
"source": 0.59,
"target": 1.72,
"change": 1.13
},
"qed": {
"source": 0.39,
"target": 0.37,
"change": -0.02
},
"drd2": {
"source": 0.46,
"target": 0.95,
"change": 0.49
},
"bbbp": {
"source": 0.34,
"target": 0.59,
"change": 0.25
},
"mutagenici... | 2 | train | seen | COc1ccc2nccc(C(O)CN3CCC(NCc4cc5c(Cl)cccc5[nH]4)CC3)c2c1 | bbbp+drd2+plogp |
mumoinstruct:train:f59c619b92ef4a34 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC1CCN(c2ncc(Nc3c(C(=O)C4CC4)cnc4ccc(-c5cc(F)c(O)c(Cl)c5)cc34)cn2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coef... | <SMILES> CN1CCN(CCc2cccc(Nc3c(C(=O)C4CC4)cnc4ccc(-c5cc(F)c(O)c(Cl)c5)cc34)c2)CC1 </SMILES> | {"source_smiles": "NC1CCN(c2ncc(Nc3c(C(=O)C4CC4)cnc4ccc(-c5cc(F)c(O)c(Cl)c5)cc34)cn2)C1", "properties": {"plogp": {"source": 1.61, "target": 3.38, "change": 1.77}, "qed": {"source": 0.3, "target": 0.24, "change": -0.06}, "drd2": {"source": 0.03, "target": 0.45, "change": 0.42}, "bbbp": {"source": 0.4, "target": 0.78, "... | bbbp+drd2+plogp | NC1CCN(c2ncc(Nc3c(C(=O)C4CC4)cnc4ccc(-c5cc(F)c(O)c(Cl)c5)cc34)cn2)C1 | CN1CCN(CCc2cccc(Nc3c(C(=O)C4CC4)cnc4ccc(-c5cc(F)c(O)c(Cl)c5)cc34)c2)CC1 | {
"plogp": {
"source": 1.61,
"target": 3.38,
"change": 1.77
},
"qed": {
"source": 0.3,
"target": 0.24,
"change": -0.06
},
"drd2": {
"source": 0.03,
"target": 0.45,
"change": 0.42
},
"bbbp": {
"source": 0.4,
"target": 0.78,
"change": 0.38
},
"mutagenicity... | 5 | train | seen | CN1CCN(CCc2cccc(Nc3c(C(=O)C4CC4)cnc4ccc(-c5cc(F)c(O)c(Cl)c5)cc34)c2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:7458a031260ea1f7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> c1cncc(CCN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalize... | <SMILES> FC1(CCc2ccccc2)CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 </SMILES> | {"source_smiles": "c1cncc(CCN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1", "properties": {"plogp": {"source": 1.06, "target": 2.32, "change": 1.26}, "qed": {"source": 0.48, "target": 0.42, "change": -0.06}, "drd2": {"source": 0.45, "target": 0.95, "change": 0.5}, "bbbp": {"source": 0.7, "target": 0.96, "change": 0.26}, "... | bbbp+drd2+plogp | c1cncc(CCN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1 | FC1(CCc2ccccc2)CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 | {
"plogp": {
"source": 1.06,
"target": 2.32,
"change": 1.26
},
"qed": {
"source": 0.48,
"target": 0.42,
"change": -0.06
},
"drd2": {
"source": 0.45,
"target": 0.95,
"change": 0.5
},
"bbbp": {
"source": 0.7,
"target": 0.96,
"change": 0.26
},
"mutagenicity... | 1 | train | seen | FC1(CCc2ccccc2)CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:5bf5f42b00648e7a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)CCN3CCN(CCO)CC3)c2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition co... | <SMILES> COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)CCC3CC3)c2)n1 </SMILES> | {"source_smiles": "COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)CCN3CCN(CCO)CC3)c2)n1", "properties": {"plogp": {"source": 1.12, "target": 2.87, "change": 1.75}, "qed": {"source": 0.28, "target": 0.35, "change": 0.07}, "drd2": {"source": 0.2, "target": 0.5, "change": 0.3}, "bbbp": {"source": 0.25, "target": 0.64, "... | bbbp+drd2+plogp | COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)CCN3CCN(CCO)CC3)c2)n1 | COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)CCC3CC3)c2)n1 | {
"plogp": {
"source": 1.12,
"target": 2.87,
"change": 1.75
},
"qed": {
"source": 0.28,
"target": 0.35,
"change": 0.07
},
"drd2": {
"source": 0.2,
"target": 0.5,
"change": 0.3
},
"bbbp": {
"source": 0.25,
"target": 0.64,
"change": 0.39
},
"mutagenicity":... | 1 | train | seen | COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)CCC3CC3)c2)n1 | bbbp+drd2+plogp |
mumoinstruct:train:0aa76013eada0b07 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C=CCc1ccccc1OCC(O)CN1CCN(CCO)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your respon... | <SMILES> C=CCc1ccccc1OCC(O)CN1CCN(c2ccccc2F)CC1 </SMILES> | {"source_smiles": "C=CCc1ccccc1OCC(O)CN1CCN(CCO)CC1", "properties": {"plogp": {"source": -0.53, "target": 1.18, "change": 1.71}, "qed": {"source": 0.66, "target": 0.72, "change": 0.06}, "drd2": {"source": 0.0, "target": 0.58, "change": 0.58}, "bbbp": {"source": 0.63, "target": 0.86, "change": 0.23}, "mutagenicity": {"s... | bbbp+drd2+plogp | C=CCc1ccccc1OCC(O)CN1CCN(CCO)CC1 | C=CCc1ccccc1OCC(O)CN1CCN(c2ccccc2F)CC1 | {
"plogp": {
"source": -0.53,
"target": 1.18,
"change": 1.71
},
"qed": {
"source": 0.66,
"target": 0.72,
"change": 0.06
},
"drd2": {
"source": 0,
"target": 0.58,
"change": 0.58
},
"bbbp": {
"source": 0.63,
"target": 0.86,
"change": 0.23
},
"mutagenicity"... | 1 | train | seen | C=CCc1ccccc1OCC(O)CN1CCN(c2ccccc2F)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:e1f7b027f798e163 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(=O)c1cccc2cn(-c3ccc(C(=O)N4CCCNCC4)cc3)nc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized log... | <SMILES> NC(=O)c1cccc2cn(-c3ccc(C4CCCNC4)cc3)nc12 </SMILES> | {"source_smiles": "NC(=O)c1cccc2cn(-c3ccc(C(=O)N4CCCNCC4)cc3)nc12", "properties": {"plogp": {"source": -3.1, "target": 0.51, "change": 3.61}, "qed": {"source": 0.74, "target": 0.78, "change": 0.04}, "drd2": {"source": 0.01, "target": 0.23, "change": 0.22}, "bbbp": {"source": 0.58, "target": 0.94, "change": 0.36}, "muta... | bbbp+drd2+plogp | NC(=O)c1cccc2cn(-c3ccc(C(=O)N4CCCNCC4)cc3)nc12 | NC(=O)c1cccc2cn(-c3ccc(C4CCCNC4)cc3)nc12 | {
"plogp": {
"source": -3.1,
"target": 0.51,
"change": 3.61
},
"qed": {
"source": 0.74,
"target": 0.78,
"change": 0.04
},
"drd2": {
"source": 0.01,
"target": 0.23,
"change": 0.22
},
"bbbp": {
"source": 0.58,
"target": 0.94,
"change": 0.36
},
"mutagenicit... | 5 | train | seen | NC(=O)c1cccc2cn(-c3ccc(C4CCCNC4)cc3)nc12 | bbbp+drd2+plogp |
mumoinstruct:train:ed276d3b4140a234 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cc(CN2CCC(n3cccn3)CC2)c2ccccn2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Y... | <SMILES> O=C(O)c1cc(CN2CCC(c3cccc(Cl)c3)CC2)c2ccccn2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cc(CN2CCC(n3cccn3)CC2)c2ccccn2c1=O", "properties": {"plogp": {"source": 0.43, "target": 2.12, "change": 1.69}, "qed": {"source": 0.78, "target": 0.72, "change": -0.06}, "drd2": {"source": 0.04, "target": 0.47, "change": 0.43}, "bbbp": {"source": 0.58, "target": 0.78, "change": 0.2}, "mutageni... | bbbp+drd2+plogp | O=C(O)c1cc(CN2CCC(n3cccn3)CC2)c2ccccn2c1=O | O=C(O)c1cc(CN2CCC(c3cccc(Cl)c3)CC2)c2ccccn2c1=O | {
"plogp": {
"source": 0.43,
"target": 2.12,
"change": 1.69
},
"qed": {
"source": 0.78,
"target": 0.72,
"change": -0.06
},
"drd2": {
"source": 0.04,
"target": 0.47,
"change": 0.43
},
"bbbp": {
"source": 0.58,
"target": 0.78,
"change": 0.2
},
"mutagenicit... | 1 | train | seen | O=C(O)c1cc(CN2CCC(c3cccc(Cl)c3)CC2)c2ccccn2c1=O | bbbp+drd2+plogp |
mumoinstruct:train:c9e939cf2066eaaa | 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(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)(F)F)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCN(C(C)CO)CC3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.26, "target": 1.06, "change": 1.32}, "qed": {"source": 0.53, "target": 0.43, "change": -0.1}, "drd2": {"source": 0.2, "target": 0.43, "change": 0.23}, "bbbp": {"source": 0.39, "target": 0.7, "change"... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CCN(C(C)CO)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)(F)F)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.26,
"target": 1.06,
"change": 1.32
},
"qed": {
"source": 0.53,
"target": 0.43,
"change": -0.1
},
"drd2": {
"source": 0.2,
"target": 0.43,
"change": 0.23
},
"bbbp": {
"source": 0.39,
"target": 0.7,
"change": 0.31
},
"mutagenicity... | 5 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)(F)F)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:4a447a8959471351 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC(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 (pen... | <SMILES> CC(C)n1c(=O)c(C(=O)NC2CC3CCC(C2)N3CCCN2CCOCC2)cc2ccccc21 </SMILES> | {"source_smiles": "CC(=O)NCC(O)CN1C2CCC1CC(NC(=O)c1cc3ccccc3n(C(C)C)c1=O)C2", "properties": {"plogp": {"source": -1.77, "target": -0.6, "change": 1.17}, "qed": {"source": 0.59, "target": 0.68, "change": 0.09}, "drd2": {"source": 0.04, "target": 0.37, "change": 0.33}, "bbbp": {"source": 0.6, "target": 0.91, "change": 0.... | bbbp+drd2+plogp | CC(=O)NCC(O)CN1C2CCC1CC(NC(=O)c1cc3ccccc3n(C(C)C)c1=O)C2 | CC(C)n1c(=O)c(C(=O)NC2CC3CCC(C2)N3CCCN2CCOCC2)cc2ccccc21 | {
"plogp": {
"source": -1.77,
"target": -0.6,
"change": 1.17
},
"qed": {
"source": 0.59,
"target": 0.68,
"change": 0.09
},
"drd2": {
"source": 0.04,
"target": 0.37,
"change": 0.33
},
"bbbp": {
"source": 0.6,
"target": 0.91,
"change": 0.31
},
"mutagenicit... | 1 | train | seen | CC(C)n1c(=O)c(C(=O)NC2CC3CCC(C2)N3CCCN2CCOCC2)cc2ccccc21 | bbbp+drd2+plogp |
mumoinstruct:train:79ffedb53f452ba4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CC4(CNC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (p... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)(F)F)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CC4(CNC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.55, "target": 1.06, "change": 1.61}, "qed": {"source": 0.6, "target": 0.43, "change": -0.17}, "drd2": {"source": 0.06, "target": 0.43, "change": 0.37}, "bbbp": {"source": 0.43, "target": 0.7, "change": ... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC4(CNC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)(F)F)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.55,
"target": 1.06,
"change": 1.61
},
"qed": {
"source": 0.6,
"target": 0.43,
"change": -0.17
},
"drd2": {
"source": 0.06,
"target": 0.43,
"change": 0.37
},
"bbbp": {
"source": 0.43,
"target": 0.7,
"change": 0.27
},
"mutagenicit... | 1 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)(F)F)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:33d19181c0d4e93b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)CC(SCC(N)C(=O)O)C(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition c... | <SMILES> O=C(CBr)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "COC(=O)CC(SCC(N)C(=O)O)C(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -22.01, "target": -20.51, "change": 1.5}, "qed": {"source": 0.25, "target": 0.59, "change": 0.34}, "drd2": {"source": 0.02, "target": 0.5, "change": 0.48}, "bbbp": {"source": 0.5, "target": 0.... | bbbp+drd2+plogp | COC(=O)CC(SCC(N)C(=O)O)C(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | O=C(CBr)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -22.01,
"target": -20.51,
"change": 1.5
},
"qed": {
"source": 0.25,
"target": 0.59,
"change": 0.34
},
"drd2": {
"source": 0.02,
"target": 0.5,
"change": 0.48
},
"bbbp": {
"source": 0.5,
"target": 0.91,
"change": 0.41
},
"mutagenici... | 1 | train | seen | O=C(CBr)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | bbbp+drd2+plogp |
mumoinstruct:train:d6462695f9270857 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalize... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Cl)o4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -1.39, "target": 0.47, "change": 1.86}, "qed": {"source": 0.72, "target": 0.73, "change": 0.01}, "drd2": {"source": 0.0, "target": 0.51, "change": 0.51}, "bbbp": {"source": 0.29, "target": 0.66, "change": 0.37}, ... | bbbp+drd2+plogp | CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Cl)o4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.39,
"target": 0.47,
"change": 1.86
},
"qed": {
"source": 0.72,
"target": 0.73,
"change": 0.01
},
"drd2": {
"source": 0,
"target": 0.51,
"change": 0.51
},
"bbbp": {
"source": 0.29,
"target": 0.66,
"change": 0.37
},
"mutagenicity"... | 4 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Cl)o4)CC3)c(F)c2)C(=O)O1 | bbbp+drd2+plogp |
mumoinstruct:train:7cc28326b32132cb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2c(cc1OC(CO)CO)Cc1c-2n[nH]c1-c1ccc(C#N)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized l... | <SMILES> COc1cc2c(cc1OCCCN(C)C)Cc1c-2n[nH]c1-c1ccc(C#N)cc1 </SMILES> | {"source_smiles": "COc1cc2c(cc1OC(CO)CO)Cc1c-2n[nH]c1-c1ccc(C#N)cc1", "properties": {"plogp": {"source": 0.33, "target": 1.69, "change": 1.36}, "qed": {"source": 0.48, "target": 0.49, "change": 0.01}, "drd2": {"source": 0.01, "target": 0.23, "change": 0.22}, "bbbp": {"source": 0.28, "target": 0.84, "change": 0.56}, "mu... | bbbp+drd2+plogp | COc1cc2c(cc1OC(CO)CO)Cc1c-2n[nH]c1-c1ccc(C#N)cc1 | COc1cc2c(cc1OCCCN(C)C)Cc1c-2n[nH]c1-c1ccc(C#N)cc1 | {
"plogp": {
"source": 0.33,
"target": 1.69,
"change": 1.36
},
"qed": {
"source": 0.48,
"target": 0.49,
"change": 0.01
},
"drd2": {
"source": 0.01,
"target": 0.23,
"change": 0.22
},
"bbbp": {
"source": 0.28,
"target": 0.84,
"change": 0.56
},
"mutagenicit... | 0 | train | seen | COc1cc2c(cc1OCCCN(C)C)Cc1c-2n[nH]c1-c1ccc(C#N)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:fa400296c9315191 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1cnc(N2CCOCC2)cn1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (... | <SMILES> O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccnc2ccccc12 </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1cnc(N2CCOCC2)cn1", "properties": {"plogp": {"source": 0.14, "target": 1.79, "change": 1.65}, "qed": {"source": 0.59, "target": 0.57, "change": -0.02}, "drd2": {"source": 0.3, "target": 0.98, "change": 0.68}, "bbbp": {"source": 0.68, "target": 0.91, "change":... | bbbp+drd2+plogp | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1cnc(N2CCOCC2)cn1 | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccnc2ccccc12 | {
"plogp": {
"source": 0.14,
"target": 1.79,
"change": 1.65
},
"qed": {
"source": 0.59,
"target": 0.57,
"change": -0.02
},
"drd2": {
"source": 0.3,
"target": 0.98,
"change": 0.68
},
"bbbp": {
"source": 0.68,
"target": 0.91,
"change": 0.23
},
"mutagenicit... | 2 | train | seen | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccnc2ccccc12 | bbbp+drd2+plogp |
mumoinstruct:train:7687ec919150112e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cccc(C(O)CN2CC[NH+](C)CC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your respon... | <SMILES> COc1cccc(C(O)CN2CCN(c3cccc(C)c3)CC2)c1 </SMILES> | {"source_smiles": "COc1cccc(C(O)CN2CC[NH+](C)CC2)c1", "properties": {"plogp": {"source": -2.71, "target": 1.31, "change": 4.02}, "qed": {"source": 0.76, "target": 0.92, "change": 0.16}, "drd2": {"source": 0.01, "target": 0.68, "change": 0.67}, "bbbp": {"source": 0.14, "target": 0.92, "change": 0.78}, "mutagenicity": {"... | bbbp+drd2+plogp | COc1cccc(C(O)CN2CC[NH+](C)CC2)c1 | COc1cccc(C(O)CN2CCN(c3cccc(C)c3)CC2)c1 | {
"plogp": {
"source": -2.71,
"target": 1.31,
"change": 4.02
},
"qed": {
"source": 0.76,
"target": 0.92,
"change": 0.16
},
"drd2": {
"source": 0.01,
"target": 0.68,
"change": 0.67
},
"bbbp": {
"source": 0.14,
"target": 0.92,
"change": 0.78
},
"mutagenici... | 5 | train | seen | COc1cccc(C(O)CN2CCN(c3cccc(C)c3)CC2)c1 | bbbp+drd2+plogp |
mumoinstruct:train:ac69a5aee22e7dcd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> c1ccc2c(c1)CCC(CNCCCNC1=NCCCN1)O2 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your respo... | <SMILES> c1ccc(NCCCNCC2CCc3ccccc3O2)nc1 </SMILES> | {"source_smiles": "c1ccc2c(c1)CCC(CNCCCNC1=NCCCN1)O2", "properties": {"plogp": {"source": -0.72, "target": 0.9, "change": 1.62}, "qed": {"source": 0.69, "target": 0.77, "change": 0.08}, "drd2": {"source": 0.09, "target": 0.86, "change": 0.77}, "bbbp": {"source": 0.75, "target": 0.97, "change": 0.22}, "mutagenicity": {"... | bbbp+drd2+plogp | c1ccc2c(c1)CCC(CNCCCNC1=NCCCN1)O2 | c1ccc(NCCCNCC2CCc3ccccc3O2)nc1 | {
"plogp": {
"source": -0.72,
"target": 0.9,
"change": 1.62
},
"qed": {
"source": 0.69,
"target": 0.77,
"change": 0.08
},
"drd2": {
"source": 0.09,
"target": 0.86,
"change": 0.77
},
"bbbp": {
"source": 0.75,
"target": 0.97,
"change": 0.22
},
"mutagenicit... | 4 | train | seen | c1ccc(NCCCNCC2CCc3ccccc3O2)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:f94e8cb1367c0810 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(O)CN1CCN(c2cccc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)c2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficie... | <SMILES> CS(=O)(=O)c1ccc(-c2cccn3nc(Nc4cccc(N5CCN(CCCF)CC5)c4)nc23)cc1 </SMILES> | {"source_smiles": "CC(O)CN1CCN(c2cccc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)c2)CC1", "properties": {"plogp": {"source": 0.61, "target": 1.76, "change": 1.15}, "qed": {"source": 0.39, "target": 0.38, "change": -0.01}, "drd2": {"source": 0.17, "target": 0.55, "change": 0.38}, "bbbp": {"source": 0.44, "target": 0.81, "cha... | bbbp+drd2+plogp | CC(O)CN1CCN(c2cccc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)c2)CC1 | CS(=O)(=O)c1ccc(-c2cccn3nc(Nc4cccc(N5CCN(CCCF)CC5)c4)nc23)cc1 | {
"plogp": {
"source": 0.61,
"target": 1.76,
"change": 1.15
},
"qed": {
"source": 0.39,
"target": 0.38,
"change": -0.01
},
"drd2": {
"source": 0.17,
"target": 0.55,
"change": 0.38
},
"bbbp": {
"source": 0.44,
"target": 0.81,
"change": 0.37
},
"mutagenici... | 4 | train | seen | CS(=O)(=O)c1ccc(-c2cccn3nc(Nc4cccc(N5CCN(CCCF)CC5)c4)nc23)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:c9976ac2b21be808 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2nccc(C(O)CN3CCC(NCc4cc5ccccn5n4)CC3)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized l... | <SMILES> COc1ccc2nccc(C(O)CN3CCC(NCCOc4ccccc4C(F)(F)F)CC3)c2c1 </SMILES> | {"source_smiles": "COc1ccc2nccc(C(O)CN3CCC(NCc4cc5ccccn5n4)CC3)c2c1", "properties": {"plogp": {"source": 0.56, "target": 1.65, "change": 1.09}, "qed": {"source": 0.47, "target": 0.43, "change": -0.04}, "drd2": {"source": 0.33, "target": 0.88, "change": 0.55}, "bbbp": {"source": 0.59, "target": 0.88, "change": 0.29}, "m... | bbbp+drd2+plogp | COc1ccc2nccc(C(O)CN3CCC(NCc4cc5ccccn5n4)CC3)c2c1 | COc1ccc2nccc(C(O)CN3CCC(NCCOc4ccccc4C(F)(F)F)CC3)c2c1 | {
"plogp": {
"source": 0.56,
"target": 1.65,
"change": 1.09
},
"qed": {
"source": 0.47,
"target": 0.43,
"change": -0.04
},
"drd2": {
"source": 0.33,
"target": 0.88,
"change": 0.55
},
"bbbp": {
"source": 0.59,
"target": 0.88,
"change": 0.29
},
"mutagenici... | 5 | train | seen | COc1ccc2nccc(C(O)CN3CCC(NCCOc4ccccc4C(F)(F)F)CC3)c2c1 | bbbp+drd2+plogp |
mumoinstruct:train:5731a19b383355a3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficie... | <SMILES> O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccncn1 </SMILES> | {"source_smiles": "CC(=O)NCC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -21.95, "target": -20.7, "change": 1.25}, "qed": {"source": 0.35, "target": 0.65, "change": 0.3}, "drd2": {"source": 0.02, "target": 0.7, "change": 0.68}, "bbbp": {"source": 0.56, "target": 0.81, "cha... | bbbp+drd2+plogp | CC(=O)NCC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccncn1 | {
"plogp": {
"source": -21.95,
"target": -20.7,
"change": 1.25
},
"qed": {
"source": 0.35,
"target": 0.65,
"change": 0.3
},
"drd2": {
"source": 0.02,
"target": 0.7,
"change": 0.68
},
"bbbp": {
"source": 0.56,
"target": 0.81,
"change": 0.25
},
"mutagenici... | 2 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccncn1 | bbbp+drd2+plogp |
mumoinstruct:train:f7b13cf067ab5643 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(CO)C(=O)N1CCC(CC(=O)N2CCN(C3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficien... | <SMILES> CC(=O)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1 </SMILES> | {"source_smiles": "NC(CO)C(=O)N1CCC(CC(=O)N2CCN(C3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1", "properties": {"plogp": {"source": -4.13, "target": -2.58, "change": 1.55}, "qed": {"source": 0.62, "target": 0.79, "change": 0.17}, "drd2": {"source": 0.12, "target": 0.55, "change": 0.43}, "bbbp": {"source": 0.76, "target": 0.99, "cha... | bbbp+drd2+plogp | NC(CO)C(=O)N1CCC(CC(=O)N2CCN(C3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1 | CC(=O)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1 | {
"plogp": {
"source": -4.13,
"target": -2.58,
"change": 1.55
},
"qed": {
"source": 0.62,
"target": 0.79,
"change": 0.17
},
"drd2": {
"source": 0.12,
"target": 0.55,
"change": 0.43
},
"bbbp": {
"source": 0.76,
"target": 0.99,
"change": 0.23
},
"mutagenic... | 5 | train | seen | CC(=O)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:90d244607d815790 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2ccccc2)CCN(C(=NC#N)N2CCOCC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffi... | <SMILES> Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2ccccc2)CCN(Cc2ncco2)CC1 </SMILES> | {"source_smiles": "Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2ccccc2)CCN(C(=NC#N)N2CCOCC2)CC1", "properties": {"plogp": {"source": 0.14, "target": 1.16, "change": 1.02}, "qed": {"source": 0.24, "target": 0.3, "change": 0.06}, "drd2": {"source": 0.05, "target": 0.38, "change": 0.33}, "bbbp": {"source": 0.62, "target": 0.96, "ch... | bbbp+drd2+plogp | Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2ccccc2)CCN(C(=NC#N)N2CCOCC2)CC1 | Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2ccccc2)CCN(Cc2ncco2)CC1 | {
"plogp": {
"source": 0.14,
"target": 1.16,
"change": 1.02
},
"qed": {
"source": 0.24,
"target": 0.3,
"change": 0.06
},
"drd2": {
"source": 0.05,
"target": 0.38,
"change": 0.33
},
"bbbp": {
"source": 0.62,
"target": 0.96,
"change": 0.34
},
"mutagenicity... | 4 | train | seen | Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2ccccc2)CCN(Cc2ncco2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:7ba4dfefa72c2163 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)Nc1nc(-c2ccc(N3CCNCC3)cc2)cc2ncn(C)c(=O)c12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized l... | <SMILES> CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(NC(C)C)n3)cc2)CC1 </SMILES> | {"source_smiles": "CC(C)Nc1nc(-c2ccc(N3CCNCC3)cc2)cc2ncn(C)c(=O)c12", "properties": {"plogp": {"source": 0.58, "target": 1.84, "change": 1.26}, "qed": {"source": 0.73, "target": 0.69, "change": -0.04}, "drd2": {"source": 0.05, "target": 0.47, "change": 0.42}, "bbbp": {"source": 0.51, "target": 0.93, "change": 0.42}, "m... | bbbp+drd2+plogp | CC(C)Nc1nc(-c2ccc(N3CCNCC3)cc2)cc2ncn(C)c(=O)c12 | CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(NC(C)C)n3)cc2)CC1 | {
"plogp": {
"source": 0.58,
"target": 1.84,
"change": 1.26
},
"qed": {
"source": 0.73,
"target": 0.69,
"change": -0.04
},
"drd2": {
"source": 0.05,
"target": 0.47,
"change": 0.42
},
"bbbp": {
"source": 0.51,
"target": 0.93,
"change": 0.42
},
"mutagenici... | 2 | train | seen | CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(NC(C)C)n3)cc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:7838dd8265ee945c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cn2c3c(cc(N4CCNCC4)cc3c1=O)SCC2 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your... | <SMILES> O=C(O)c1cn2c3c(cc(N4CCN(Cc5ccccc5)CC4)cc3c1=O)SCC2 </SMILES> | {"source_smiles": "O=C(O)c1cn2c3c(cc(N4CCNCC4)cc3c1=O)SCC2", "properties": {"plogp": {"source": -21.43, "target": -19.75, "change": 1.68}, "qed": {"source": 0.86, "target": 0.7, "change": -0.16}, "drd2": {"source": 0.05, "target": 0.44, "change": 0.39}, "bbbp": {"source": 0.15, "target": 0.4, "change": 0.25}, "mutageni... | bbbp+drd2+plogp | O=C(O)c1cn2c3c(cc(N4CCNCC4)cc3c1=O)SCC2 | O=C(O)c1cn2c3c(cc(N4CCN(Cc5ccccc5)CC4)cc3c1=O)SCC2 | {
"plogp": {
"source": -21.43,
"target": -19.75,
"change": 1.68
},
"qed": {
"source": 0.86,
"target": 0.7,
"change": -0.16
},
"drd2": {
"source": 0.05,
"target": 0.44,
"change": 0.39
},
"bbbp": {
"source": 0.15,
"target": 0.4,
"change": 0.25
},
"mutageni... | 4 | train | seen | O=C(O)c1cn2c3c(cc(N4CCN(Cc5ccccc5)CC4)cc3c1=O)SCC2 | bbbp+drd2+plogp |
mumoinstruct:train:ed417bde590ce837 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)cc2)CCO1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pen... | <SMILES> CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)cc2C)CC1 </SMILES> | {"source_smiles": "CC1CN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)cc2)CCO1", "properties": {"plogp": {"source": -0.57, "target": 0.56, "change": 1.13}, "qed": {"source": 0.67, "target": 0.63, "change": -0.04}, "drd2": {"source": 0.01, "target": 0.46, "change": 0.45}, "bbbp": {"source": 0.47, "target": 0.86, "change": ... | bbbp+drd2+plogp | CC1CN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)cc2)CCO1 | CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)cc2C)CC1 | {
"plogp": {
"source": -0.57,
"target": 0.56,
"change": 1.13
},
"qed": {
"source": 0.67,
"target": 0.63,
"change": -0.04
},
"drd2": {
"source": 0.01,
"target": 0.46,
"change": 0.45
},
"bbbp": {
"source": 0.47,
"target": 0.86,
"change": 0.39
},
"mutagenic... | 0 | train | seen | CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)cc2C)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:ad868248090314f3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C=CCN1CCC23c4c5ccc(O)c4OC2C(OC2OC(C(=O)O)C(O)C(O)C2O)C=CC3C1C5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficien... | <SMILES> C=CCN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5 </SMILES> | {"source_smiles": "C=CCN1CCC23c4c5ccc(O)c4OC2C(OC2OC(C(=O)O)C(O)C(O)C2O)C=CC3C1C5", "properties": {"plogp": {"source": -29.83, "target": -27.62, "change": 2.21}, "qed": {"source": 0.35, "target": 0.82, "change": 0.47}, "drd2": {"source": 0.03, "target": 0.51, "change": 0.48}, "bbbp": {"source": 0.55, "target": 0.96, "c... | bbbp+drd2+plogp | C=CCN1CCC23c4c5ccc(O)c4OC2C(OC2OC(C(=O)O)C(O)C(O)C2O)C=CC3C1C5 | C=CCN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5 | {
"plogp": {
"source": -29.83,
"target": -27.62,
"change": 2.21
},
"qed": {
"source": 0.35,
"target": 0.82,
"change": 0.47
},
"drd2": {
"source": 0.03,
"target": 0.51,
"change": 0.48
},
"bbbp": {
"source": 0.55,
"target": 0.96,
"change": 0.41
},
"mutagen... | 1 | train | seen | C=CCN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5 | bbbp+drd2+plogp |
mumoinstruct:train:0511cf59785f7f4d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1ccc2c(c1)C(=O)OC2=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient ... | <SMILES> O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1ccc2ccccc2c1 </SMILES> | {"source_smiles": "O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1ccc2c(c1)C(=O)OC2=O", "properties": {"plogp": {"source": -0.84, "target": 0.81, "change": 1.65}, "qed": {"source": 0.51, "target": 0.63, "change": 0.12}, "drd2": {"source": 0.18, "target": 0.66, "change": 0.48}, "bbbp": {"source": 0.67, "target": 0.94, "change... | bbbp+drd2+plogp | O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1ccc2c(c1)C(=O)OC2=O | O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1ccc2ccccc2c1 | {
"plogp": {
"source": -0.84,
"target": 0.81,
"change": 1.65
},
"qed": {
"source": 0.51,
"target": 0.63,
"change": 0.12
},
"drd2": {
"source": 0.18,
"target": 0.66,
"change": 0.48
},
"bbbp": {
"source": 0.67,
"target": 0.94,
"change": 0.27
},
"mutagenici... | 1 | train | seen | O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1ccc2ccccc2c1 | bbbp+drd2+plogp |
mumoinstruct:train:5f23b9a79af3efdc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalize... | <SMILES> CC1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)OC4CCN(C)CC4)cn1c23 </SMILES> | {"source_smiles": "CC1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23", "properties": {"plogp": {"source": -1.44, "target": 0.08, "change": 1.52}, "qed": {"source": 0.86, "target": 0.71, "change": -0.15}, "drd2": {"source": 0.03, "target": 0.33, "change": 0.3}, "bbbp": {"source": 0.49, "target": 0.73, "change": 0.24},... | bbbp+drd2+plogp | CC1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23 | CC1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)OC4CCN(C)CC4)cn1c23 | {
"plogp": {
"source": -1.44,
"target": 0.08,
"change": 1.52
},
"qed": {
"source": 0.86,
"target": 0.71,
"change": -0.15
},
"drd2": {
"source": 0.03,
"target": 0.33,
"change": 0.3
},
"bbbp": {
"source": 0.49,
"target": 0.73,
"change": 0.24
},
"mutagenici... | 0 | train | seen | CC1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)OC4CCN(C)CC4)cn1c23 | bbbp+drd2+plogp |
mumoinstruct:train:9c4a5078a1657595 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2ncc(F)c(CCN3CC(O)C(CNCc4nc5c(cc4Cl)OCC(=O)N5)C3)c2n1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient ... | <SMILES> COc1ccc2ncc(F)c(CCN3CC(O)C(CNCc4ccc(F)cc4)C3)c2n1 </SMILES> | {"source_smiles": "COc1ccc2ncc(F)c(CCN3CC(O)C(CNCc4nc5c(cc4Cl)OCC(=O)N5)C3)c2n1", "properties": {"plogp": {"source": -1.38, "target": -0.16, "change": 1.22}, "qed": {"source": 0.41, "target": 0.57, "change": 0.16}, "drd2": {"source": 0.14, "target": 0.66, "change": 0.52}, "bbbp": {"source": 0.5, "target": 0.75, "change... | bbbp+drd2+plogp | COc1ccc2ncc(F)c(CCN3CC(O)C(CNCc4nc5c(cc4Cl)OCC(=O)N5)C3)c2n1 | COc1ccc2ncc(F)c(CCN3CC(O)C(CNCc4ccc(F)cc4)C3)c2n1 | {
"plogp": {
"source": -1.38,
"target": -0.16,
"change": 1.22
},
"qed": {
"source": 0.41,
"target": 0.57,
"change": 0.16
},
"drd2": {
"source": 0.14,
"target": 0.66,
"change": 0.52
},
"bbbp": {
"source": 0.5,
"target": 0.75,
"change": 0.25
},
"mutagenici... | 4 | train | seen | COc1ccc2ncc(F)c(CCN3CC(O)C(CNCc4ccc(F)cc4)C3)c2n1 | bbbp+drd2+plogp |
mumoinstruct:train:9237042795d2157b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)C1CCN(C(=O)c2cccc(-c3ccoc3)c2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Y... | <SMILES> CC1CCCN1C1CCN(C(=O)c2cccc(-c3ccoc3)c2)CC1 </SMILES> | {"source_smiles": "C[NH+](C)C1CCN(C(=O)c2cccc(-c3ccoc3)c2)CC1", "properties": {"plogp": {"source": -0.45, "target": 1.59, "change": 2.04}, "qed": {"source": 0.94, "target": 0.85, "change": -0.09}, "drd2": {"source": 0.01, "target": 0.63, "change": 0.62}, "bbbp": {"source": 0.66, "target": 0.98, "change": 0.32}, "mutage... | bbbp+drd2+plogp | C[NH+](C)C1CCN(C(=O)c2cccc(-c3ccoc3)c2)CC1 | CC1CCCN1C1CCN(C(=O)c2cccc(-c3ccoc3)c2)CC1 | {
"plogp": {
"source": -0.45,
"target": 1.59,
"change": 2.04
},
"qed": {
"source": 0.94,
"target": 0.85,
"change": -0.09
},
"drd2": {
"source": 0.01,
"target": 0.63,
"change": 0.62
},
"bbbp": {
"source": 0.66,
"target": 0.98,
"change": 0.32
},
"mutagenic... | 5 | train | seen | CC1CCCN1C1CCN(C(=O)c2cccc(-c3ccoc3)c2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:b7cdf8c42d9c0bff | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(C2=NC(C)CN2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffi... | <SMILES> Cc1cc(C2CCN(C)CC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 </SMILES> | {"source_smiles": "Cc1cc(C2=NC(C)CN2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12", "properties": {"plogp": {"source": -0.06, "target": 1.44, "change": 1.5}, "qed": {"source": 0.29, "target": 0.31, "change": 0.02}, "drd2": {"source": 0.06, "target": 0.83, "change": 0.77}, "bbbp": {"source": 0.29, "target": 0.56, "c... | bbbp+drd2+plogp | Cc1cc(C2=NC(C)CN2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 | Cc1cc(C2CCN(C)CC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 | {
"plogp": {
"source": -0.06,
"target": 1.44,
"change": 1.5
},
"qed": {
"source": 0.29,
"target": 0.31,
"change": 0.02
},
"drd2": {
"source": 0.06,
"target": 0.83,
"change": 0.77
},
"bbbp": {
"source": 0.29,
"target": 0.56,
"change": 0.27
},
"mutagenicit... | 5 | train | seen | Cc1cc(C2CCN(C)CC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 | bbbp+drd2+plogp |
mumoinstruct:train:b4aabc55654f2bf6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> c1nc(CCC2CCNCC2)c[nH]1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your response should ... | <SMILES> CC(C)N1CCC(CCc2c[nH]cn2)CC1 </SMILES> | {"source_smiles": "c1nc(CCC2CCNCC2)c[nH]1", "properties": {"plogp": {"source": -0.37, "target": 0.68, "change": 1.05}, "qed": {"source": 0.73, "target": 0.85, "change": 0.12}, "drd2": {"source": 0.06, "target": 0.28, "change": 0.22}, "bbbp": {"source": 0.75, "target": 0.96, "change": 0.21}, "mutagenicity": {"source": 0... | bbbp+drd2+plogp | c1nc(CCC2CCNCC2)c[nH]1 | CC(C)N1CCC(CCc2c[nH]cn2)CC1 | {
"plogp": {
"source": -0.37,
"target": 0.68,
"change": 1.05
},
"qed": {
"source": 0.73,
"target": 0.85,
"change": 0.12
},
"drd2": {
"source": 0.06,
"target": 0.28,
"change": 0.22
},
"bbbp": {
"source": 0.75,
"target": 0.96,
"change": 0.21
},
"mutagenici... | 5 | train | seen | CC(C)N1CCC(CCc2c[nH]cn2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:96d286303056b88d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2nccc(C(O)CN3CCC(NC(=O)C=Cc4ccc5[nH]c(=O)ccc5c4)CC3)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficie... | <SMILES> COc1ccc2nccc(C(O)CN3CCC(NC(=O)C=Cc4ccc(Cl)c(C(F)(F)F)c4)CC3)c2c1 </SMILES> | {"source_smiles": "COc1ccc2nccc(C(O)CN3CCC(NC(=O)C=Cc4ccc5[nH]c(=O)ccc5c4)CC3)c2c1", "properties": {"plogp": {"source": 0.76, "target": 2.06, "change": 1.3}, "qed": {"source": 0.34, "target": 0.41, "change": 0.07}, "drd2": {"source": 0.24, "target": 0.48, "change": 0.24}, "bbbp": {"source": 0.21, "target": 0.79, "chang... | bbbp+drd2+plogp | COc1ccc2nccc(C(O)CN3CCC(NC(=O)C=Cc4ccc5[nH]c(=O)ccc5c4)CC3)c2c1 | COc1ccc2nccc(C(O)CN3CCC(NC(=O)C=Cc4ccc(Cl)c(C(F)(F)F)c4)CC3)c2c1 | {
"plogp": {
"source": 0.76,
"target": 2.06,
"change": 1.3
},
"qed": {
"source": 0.34,
"target": 0.41,
"change": 0.07
},
"drd2": {
"source": 0.24,
"target": 0.48,
"change": 0.24
},
"bbbp": {
"source": 0.21,
"target": 0.79,
"change": 0.58
},
"mutagenicity... | 1 | train | seen | COc1ccc2nccc(C(O)CN3CCC(NC(=O)C=Cc4ccc(Cl)c(C(F)(F)F)c4)CC3)c2c1 | bbbp+drd2+plogp |
mumoinstruct:train:7432fb5555db26bf | 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(c(-c4ccccc4)cn2Cc2ccccc2)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": -25.06, "change": 3.91}, "qed": {"source": 0.27, "target": 0.43, "change": 0.16}, "drd2": {"source": 0.04, "target": 0.34, "change": 0.3}, "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(c(-c4ccccc4)cn2Cc2ccccc2)CC3(O)C1C5 | {
"plogp": {
"source": -28.97,
"target": -25.06,
"change": 3.91
},
"qed": {
"source": 0.27,
"target": 0.43,
"change": 0.16
},
"drd2": {
"source": 0.04,
"target": 0.34,
"change": 0.3
},
"bbbp": {
"source": 0.55,
"target": 0.87,
"change": 0.32
},
"mutageni... | 1 | train | seen | CN1CCC23c4c5ccc(O)c4OC2c2c(c(-c4ccccc4)cn2Cc2ccccc2)CC3(O)C1C5 | bbbp+drd2+plogp |
mumoinstruct:train:773101bc815278ca | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CC4(CNC4)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)F)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CC4(CNC4)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.18, "target": 1.21, "change": 1.39}, "qed": {"source": 0.59, "target": 0.53, "change": -0.06}, "drd2": {"source": 0.06, "target": 0.46, "change": 0.4}, "bbbp": {"source": 0.38, "target": 0.74, "change"... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC4(CNC4)C3)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": -0.18,
"target": 1.21,
"change": 1.39
},
"qed": {
"source": 0.59,
"target": 0.53,
"change": -0.06
},
"drd2": {
"source": 0.06,
"target": 0.46,
"change": 0.4
},
"bbbp": {
"source": 0.38,
"target": 0.74,
"change": 0.36
},
"mutagenici... | 1 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)F)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:6fd234fd8d722766 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pena... | <SMILES> CCc1ncnc(-c2ccc(C(=O)NCC3CCCN3CC)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.82, "target": 0.52, "change": 1.34}, "qed": {"source": 0.61, "target": 0.53, "change": -0.08}, "drd2": {"source": 0.01, "target": 0.59, "change": 0.58}, "bbbp": {"source": 0.44, "target": 0.68, "change": 0... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)NCC3CCCN3CC)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.82,
"target": 0.52,
"change": 1.34
},
"qed": {
"source": 0.61,
"target": 0.53,
"change": -0.08
},
"drd2": {
"source": 0.01,
"target": 0.59,
"change": 0.58
},
"bbbp": {
"source": 0.44,
"target": 0.68,
"change": 0.24
},
"mutagenic... | 5 | train | seen | CCc1ncnc(-c2ccc(C(=O)NCC3CCCN3CC)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:d8283ab4b9bc13af | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pena... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCC(C)CC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.82, "target": 0.95, "change": 1.77}, "qed": {"source": 0.61, "target": 0.53, "change": -0.08}, "drd2": {"source": 0.01, "target": 0.31, "change": 0.3}, "bbbp": {"source": 0.44, "target": 0.82, "change": 0.... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)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": -0.82,
"target": 0.95,
"change": 1.77
},
"qed": {
"source": 0.61,
"target": 0.53,
"change": -0.08
},
"drd2": {
"source": 0.01,
"target": 0.31,
"change": 0.3
},
"bbbp": {
"source": 0.44,
"target": 0.82,
"change": 0.38
},
"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:243bae2839a5ab52 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(CC(=O)NCCO)c4ccccc43)CC2)C(C)C)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffic... | <SMILES> COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4ncco4)c4ccccc43)CC2)C(C)C)c1 </SMILES> | {"source_smiles": "COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(CC(=O)NCCO)c4ccccc43)CC2)C(C)C)c1", "properties": {"plogp": {"source": 0.63, "target": 1.78, "change": 1.15}, "qed": {"source": 0.37, "target": 0.28, "change": -0.09}, "drd2": {"source": 0.06, "target": 0.41, "change": 0.35}, "bbbp": {"source": 0.39, "target": 0.71, "c... | bbbp+drd2+plogp | COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(CC(=O)NCCO)c4ccccc43)CC2)C(C)C)c1 | COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4ncco4)c4ccccc43)CC2)C(C)C)c1 | {
"plogp": {
"source": 0.63,
"target": 1.78,
"change": 1.15
},
"qed": {
"source": 0.37,
"target": 0.28,
"change": -0.09
},
"drd2": {
"source": 0.06,
"target": 0.41,
"change": 0.35
},
"bbbp": {
"source": 0.39,
"target": 0.71,
"change": 0.32
},
"mutagenici... | 4 | train | seen | COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4ncco4)c4ccccc43)CC2)C(C)C)c1 | bbbp+drd2+plogp |
mumoinstruct:train:edd02c51dfd0b21d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coef... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)F)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.37, "target": 0.84, "change": 1.21}, "qed": {"source": 0.42, "target": 0.55, "change": 0.13}, "drd2": {"source": 0.1, "target": 0.46, "change": 0.36}, "bbbp": {"source": 0.54, "target": 0.76, ... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)F)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.37,
"target": 0.84,
"change": 1.21
},
"qed": {
"source": 0.42,
"target": 0.55,
"change": 0.13
},
"drd2": {
"source": 0.1,
"target": 0.46,
"change": 0.36
},
"bbbp": {
"source": 0.54,
"target": 0.76,
"change": 0.22
},
"mutagenicit... | 1 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)F)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:efffe31da12724b2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC(C)N1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized l... | <SMILES> CC(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 </SMILES> | {"source_smiles": "CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC(C)N1", "properties": {"plogp": {"source": -0.3, "target": 1.08, "change": 1.38}, "qed": {"source": 0.88, "target": 0.89, "change": 0.01}, "drd2": {"source": 0.02, "target": 0.32, "change": 0.3}, "bbbp": {"source": 0.34, "target": 0.63, "change": 0.29}, "mut... | bbbp+drd2+plogp | CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC(C)N1 | CC(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | {
"plogp": {
"source": -0.3,
"target": 1.08,
"change": 1.38
},
"qed": {
"source": 0.88,
"target": 0.89,
"change": 0.01
},
"drd2": {
"source": 0.02,
"target": 0.32,
"change": 0.3
},
"bbbp": {
"source": 0.34,
"target": 0.63,
"change": 0.29
},
"mutagenicity... | 4 | train | seen | CC(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:1a20422fb2c8e2fd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> [NH3+]C1CCc2[nH]c3ccc(O)cc3c2C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your respons... | <SMILES> CN(C)C1CCc2[nH]c3ccc(O)cc3c2C1 </SMILES> | {"source_smiles": "[NH3+]C1CCc2[nH]c3ccc(O)cc3c2C1", "properties": {"plogp": {"source": -1.61, "target": 0.24, "change": 1.85}, "qed": {"source": 0.59, "target": 0.79, "change": 0.2}, "drd2": {"source": 0.45, "target": 0.95, "change": 0.5}, "bbbp": {"source": 0.64, "target": 0.96, "change": 0.32}, "mutagenicity": {"sou... | bbbp+drd2+plogp | [NH3+]C1CCc2[nH]c3ccc(O)cc3c2C1 | CN(C)C1CCc2[nH]c3ccc(O)cc3c2C1 | {
"plogp": {
"source": -1.61,
"target": 0.24,
"change": 1.85
},
"qed": {
"source": 0.59,
"target": 0.79,
"change": 0.2
},
"drd2": {
"source": 0.45,
"target": 0.95,
"change": 0.5
},
"bbbp": {
"source": 0.64,
"target": 0.96,
"change": 0.32
},
"mutagenicity... | 1 | train | seen | CN(C)C1CCc2[nH]c3ccc(O)cc3c2C1 | bbbp+drd2+plogp |
mumoinstruct:train:f237e7baf5c0bab5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1ccc(O)c2ncc(N3CCOCC3)cc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your respo... | <SMILES> O=C(O)c1ccc(O)c2ncc(N3CCN(Cc4ccccc4)CC3)cc12 </SMILES> | {"source_smiles": "O=C(O)c1ccc(O)c2ncc(N3CCOCC3)cc12", "properties": {"plogp": {"source": 0.41, "target": 1.61, "change": 1.2}, "qed": {"source": 0.86, "target": 0.74, "change": -0.12}, "drd2": {"source": 0.0, "target": 0.73, "change": 0.73}, "bbbp": {"source": 0.24, "target": 0.46, "change": 0.22}, "mutagenicity": {"s... | bbbp+drd2+plogp | O=C(O)c1ccc(O)c2ncc(N3CCOCC3)cc12 | O=C(O)c1ccc(O)c2ncc(N3CCN(Cc4ccccc4)CC3)cc12 | {
"plogp": {
"source": 0.41,
"target": 1.61,
"change": 1.2
},
"qed": {
"source": 0.86,
"target": 0.74,
"change": -0.12
},
"drd2": {
"source": 0,
"target": 0.73,
"change": 0.73
},
"bbbp": {
"source": 0.24,
"target": 0.46,
"change": 0.22
},
"mutagenicity":... | 0 | train | seen | O=C(O)c1ccc(O)c2ncc(N3CCN(Cc4ccccc4)CC3)cc12 | bbbp+drd2+plogp |
mumoinstruct:train:e57bc1d55412906c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1ccc2[nH]cc(CN3CCOCC3)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your respo... | <SMILES> O=C(c1ccc2[nH]cc(CN3CCOCC3)c2c1)N1CCC(Cc2ccccc2)CC1 </SMILES> | {"source_smiles": "O=C(O)c1ccc2[nH]cc(CN3CCOCC3)c2c1", "properties": {"plogp": {"source": 0.87, "target": 2.3, "change": 1.43}, "qed": {"source": 0.88, "target": 0.68, "change": -0.2}, "drd2": {"source": 0.01, "target": 0.22, "change": 0.21}, "bbbp": {"source": 0.54, "target": 0.95, "change": 0.41}, "mutagenicity": {"s... | bbbp+drd2+plogp | O=C(O)c1ccc2[nH]cc(CN3CCOCC3)c2c1 | O=C(c1ccc2[nH]cc(CN3CCOCC3)c2c1)N1CCC(Cc2ccccc2)CC1 | {
"plogp": {
"source": 0.87,
"target": 2.3,
"change": 1.43
},
"qed": {
"source": 0.88,
"target": 0.68,
"change": -0.2
},
"drd2": {
"source": 0.01,
"target": 0.22,
"change": 0.21
},
"bbbp": {
"source": 0.54,
"target": 0.95,
"change": 0.41
},
"mutagenicity... | 2 | train | seen | O=C(c1ccc2[nH]cc(CN3CCOCC3)c2c1)N1CCC(Cc2ccccc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:216db5f277481aed | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Clc1ccc2c(N3CCN(c4ccnc5cc(Cl)ccc45)CCN(c4ccnc5cc(Cl)ccc45)CC3)ccnc2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coe... | <SMILES> CN1CCN(CCCN2CCN(c3ccnc4cc(Cl)ccc34)CC2)CC1 </SMILES> | {"source_smiles": "Clc1ccc2c(N3CCN(c4ccnc5cc(Cl)ccc45)CCN(c4ccnc5cc(Cl)ccc45)CC3)ccnc2c1", "properties": {"plogp": {"source": -6.11, "target": 1.34, "change": 7.45}, "qed": {"source": 0.2, "target": 0.79, "change": 0.59}, "drd2": {"source": 0.03, "target": 0.44, "change": 0.41}, "bbbp": {"source": 0.63, "target": 0.99,... | bbbp+drd2+plogp | Clc1ccc2c(N3CCN(c4ccnc5cc(Cl)ccc45)CCN(c4ccnc5cc(Cl)ccc45)CC3)ccnc2c1 | CN1CCN(CCCN2CCN(c3ccnc4cc(Cl)ccc34)CC2)CC1 | {
"plogp": {
"source": -6.11,
"target": 1.34,
"change": 7.45
},
"qed": {
"source": 0.2,
"target": 0.79,
"change": 0.59
},
"drd2": {
"source": 0.03,
"target": 0.44,
"change": 0.41
},
"bbbp": {
"source": 0.63,
"target": 0.99,
"change": 0.36
},
"mutagenicit... | 0 | train | seen | CN1CCN(CCCN2CCN(c3ccnc4cc(Cl)ccc34)CC2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:6e9d7ff16a6971a9 | 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(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-wat... | <SMILES> Oc1ccc2c3c1OC1c4[nH]c5c(ccc6ccccc65)c4CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -28.47, "target": -25.29, "change": 3.18}, "qed": {"source": 0.3, "target": 0.4, "change": 0.1}, "drd2": {"source": 0.04, "target": 0.78, "change": 0.74}, "bbbp": {"source": 0.64... | bbbp+drd2+plogp | CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1c4[nH]c5c(ccc6ccccc65)c4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -28.47,
"target": -25.29,
"change": 3.18
},
"qed": {
"source": 0.3,
"target": 0.4,
"change": 0.1
},
"drd2": {
"source": 0.04,
"target": 0.78,
"change": 0.74
},
"bbbp": {
"source": 0.64,
"target": 0.93,
"change": 0.29
},
"mutagenici... | 2 | train | seen | Oc1ccc2c3c1OC1c4[nH]c5c(ccc6ccccc65)c4CC4(O)C(C2)N(CC2CC2)CCC314 | bbbp+drd2+plogp |
mumoinstruct:train:22ebfe5d7246a2c4 | 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(Cc5ccsc5)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": 3.35, "change": 1.43}, "qed": {"source": 0.31, "target": 0.44, "change": 0.13}, "drd2": {"source": 0.26, "target": 0.83, "change": 0.57}, "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(Cc5ccsc5)CC4)cccc3[nH]2)cc1 | {
"plogp": {
"source": 1.92,
"target": 3.35,
"change": 1.43
},
"qed": {
"source": 0.31,
"target": 0.44,
"change": 0.13
},
"drd2": {
"source": 0.26,
"target": 0.83,
"change": 0.57
},
"bbbp": {
"source": 0.55,
"target": 0.94,
"change": 0.39
},
"mutagenicit... | 2 | train | seen | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccsc5)CC4)cccc3[nH]2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:63f3763c0a64293c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(CC(=O)O)C(N)=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient... | <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN </SMILES> | {"source_smiles": "Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(CC(=O)O)C(N)=O", "properties": {"plogp": {"source": -1.97, "target": -0.6, "change": 1.37}, "qed": {"source": 0.36, "target": 0.78, "change": 0.42}, "drd2": {"source": 0.01, "target": 0.37, "change": 0.36}, "bbbp": {"source": 0.24, "target": 0.69, "chang... | bbbp+drd2+plogp | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(CC(=O)O)C(N)=O | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN | {
"plogp": {
"source": -1.97,
"target": -0.6,
"change": 1.37
},
"qed": {
"source": 0.36,
"target": 0.78,
"change": 0.42
},
"drd2": {
"source": 0.01,
"target": 0.37,
"change": 0.36
},
"bbbp": {
"source": 0.24,
"target": 0.69,
"change": 0.45
},
"mutagenici... | 2 | train | seen | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN | bbbp+drd2+plogp |
mumoinstruct:train:420cc871b3f0cb56 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-wate... | <SMILES> CN(C)c1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4", "properties": {"plogp": {"source": -28.81, "target": -19.11, "change": 9.7}, "qed": {"source": 0.26, "target": 0.56, "change": 0.3}, "drd2": {"source": 0.04, "target": 0.91, "change": 0.87}, "bbbp": {"source": 0.57... | bbbp+drd2+plogp | Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 | CN(C)c1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -28.81,
"target": -19.11,
"change": 9.7
},
"qed": {
"source": 0.26,
"target": 0.56,
"change": 0.3
},
"drd2": {
"source": 0.04,
"target": 0.91,
"change": 0.87
},
"bbbp": {
"source": 0.57,
"target": 0.97,
"change": 0.4
},
"mutagenici... | 1 | train | seen | CN(C)c1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | bbbp+drd2+plogp |
mumoinstruct:train:7428eb036fcec10c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4nc(N5CCN(C)CC5)nc(N5CCN(C)CC5)n4)CC3)cc21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water parti... | <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccc(N)cc4)CC3)cc21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4nc(N5CCN(C)CC5)nc(N5CCN(C)CC5)n4)CC3)cc21", "properties": {"plogp": {"source": -0.78, "target": 1.21, "change": 1.99}, "qed": {"source": 0.44, "target": 0.61, "change": 0.17}, "drd2": {"source": 0.05, "target": 0.34, "change": 0.29}, "bbbp": {"source": 0.15, "targe... | bbbp+drd2+plogp | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4nc(N5CCN(C)CC5)nc(N5CCN(C)CC5)n4)CC3)cc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccc(N)cc4)CC3)cc21 | {
"plogp": {
"source": -0.78,
"target": 1.21,
"change": 1.99
},
"qed": {
"source": 0.44,
"target": 0.61,
"change": 0.17
},
"drd2": {
"source": 0.05,
"target": 0.34,
"change": 0.29
},
"bbbp": {
"source": 0.15,
"target": 0.39,
"change": 0.24
},
"mutagenici... | 0 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccc(N)cc4)CC3)cc21 | bbbp+drd2+plogp |
mumoinstruct:train:39c157296874b871 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NCc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your respon... | <SMILES> Oc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1CN1CCN(c2ccccc2)CC1 </SMILES> | {"source_smiles": "NCc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O", "properties": {"plogp": {"source": 2.15, "target": 3.41, "change": 1.26}, "qed": {"source": 0.64, "target": 0.39, "change": -0.25}, "drd2": {"source": 0.02, "target": 0.35, "change": 0.33}, "bbbp": {"source": 0.47, "target": 0.77, "change": 0.3}, "mutagenicity": {"s... | bbbp+drd2+plogp | NCc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O | Oc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1CN1CCN(c2ccccc2)CC1 | {
"plogp": {
"source": 2.15,
"target": 3.41,
"change": 1.26
},
"qed": {
"source": 0.64,
"target": 0.39,
"change": -0.25
},
"drd2": {
"source": 0.02,
"target": 0.35,
"change": 0.33
},
"bbbp": {
"source": 0.47,
"target": 0.77,
"change": 0.3
},
"mutagenicit... | 2 | train | seen | Oc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1CN1CCN(c2ccccc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:a3ca30fb002d8c48 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1cc(O)c(-c2[nH]ncc2N2CCNCC2)cc1Cl </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your res... | <SMILES> Oc1cc(O)c(-c2[nH]ncc2N2CCN(CCc3ccccc3)CC2)cc1Cl </SMILES> | {"source_smiles": "Oc1cc(O)c(-c2[nH]ncc2N2CCNCC2)cc1Cl", "properties": {"plogp": {"source": -0.24, "target": 1.53, "change": 1.77}, "qed": {"source": 0.68, "target": 0.61, "change": -0.07}, "drd2": {"source": 0.23, "target": 0.93, "change": 0.7}, "bbbp": {"source": 0.4, "target": 0.67, "change": 0.27}, "mutagenicity": ... | bbbp+drd2+plogp | Oc1cc(O)c(-c2[nH]ncc2N2CCNCC2)cc1Cl | Oc1cc(O)c(-c2[nH]ncc2N2CCN(CCc3ccccc3)CC2)cc1Cl | {
"plogp": {
"source": -0.24,
"target": 1.53,
"change": 1.77
},
"qed": {
"source": 0.68,
"target": 0.61,
"change": -0.07
},
"drd2": {
"source": 0.23,
"target": 0.93,
"change": 0.7
},
"bbbp": {
"source": 0.4,
"target": 0.67,
"change": 0.27
},
"mutagenicit... | 1 | train | seen | Oc1cc(O)c(-c2[nH]ncc2N2CCN(CCc3ccccc3)CC2)cc1Cl | bbbp+drd2+plogp |
mumoinstruct:train:dcf88bb9f0e4fac9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-w... | <SMILES> Oc1ccc2c3c1OC1c4[nH]c5ccc(F)cc5c4CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -29.03, "target": -25.95, "change": 3.08}, "qed": {"source": 0.25, "target": 0.58, "change": 0.33}, "drd2": {"source": 0.03, "target": 1.0, "change": 0.97}, "bbbp": {"source": ... | bbbp+drd2+plogp | NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1c4[nH]c5ccc(F)cc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -29.03,
"target": -25.95,
"change": 3.08
},
"qed": {
"source": 0.25,
"target": 0.58,
"change": 0.33
},
"drd2": {
"source": 0.03,
"target": 1,
"change": 0.97
},
"bbbp": {
"source": 0.62,
"target": 0.97,
"change": 0.35
},
"mutagenici... | 4 | train | seen | Oc1ccc2c3c1OC1c4[nH]c5ccc(F)cc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | bbbp+drd2+plogp |
mumoinstruct:train:5dd24bda94a62c64 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOCC[NH+]1CCN(CC(O)c2ccc(F)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your res... | <SMILES> CCOCC[NH+]1CCN(CC(OCc2cccc(F)c2)c2ccc(F)cc2)CC1 </SMILES> | {"source_smiles": "CCOCC[NH+]1CCN(CC(O)c2ccc(F)cc2)CC1", "properties": {"plogp": {"source": -2.51, "target": -0.67, "change": 1.84}, "qed": {"source": 0.7, "target": 0.62, "change": -0.08}, "drd2": {"source": 0.02, "target": 0.5, "change": 0.48}, "bbbp": {"source": 0.33, "target": 0.59, "change": 0.26}, "mutagenicity":... | bbbp+drd2+plogp | CCOCC[NH+]1CCN(CC(O)c2ccc(F)cc2)CC1 | CCOCC[NH+]1CCN(CC(OCc2cccc(F)c2)c2ccc(F)cc2)CC1 | {
"plogp": {
"source": -2.51,
"target": -0.67,
"change": 1.84
},
"qed": {
"source": 0.7,
"target": 0.62,
"change": -0.08
},
"drd2": {
"source": 0.02,
"target": 0.5,
"change": 0.48
},
"bbbp": {
"source": 0.33,
"target": 0.59,
"change": 0.26
},
"mutagenici... | 1 | train | seen | CCOCC[NH+]1CCN(CC(OCc2cccc(F)c2)c2ccc(F)cc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:6bba0846e26e462e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)N1CCCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pena... | <SMILES> O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(CC2CC2)CC1 </SMILES> | {"source_smiles": "CC(=O)N1CCCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1", "properties": {"plogp": {"source": -2.57, "target": 1.23, "change": 3.8}, "qed": {"source": 0.7, "target": 0.69, "change": -0.01}, "drd2": {"source": 0.0, "target": 0.73, "change": 0.73}, "bbbp": {"source": 0.71, "target": 0.94, "change": 0.23... | bbbp+drd2+plogp | CC(=O)N1CCCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1 | O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(CC2CC2)CC1 | {
"plogp": {
"source": -2.57,
"target": 1.23,
"change": 3.8
},
"qed": {
"source": 0.7,
"target": 0.69,
"change": -0.01
},
"drd2": {
"source": 0,
"target": 0.73,
"change": 0.73
},
"bbbp": {
"source": 0.71,
"target": 0.94,
"change": 0.23
},
"mutagenicity":... | 4 | train | seen | O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(CC2CC2)CC1 | bbbp+drd2+plogp |
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