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:b07ba1757b851a73 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)Nc1nc(-c2ccc(C3CNC3)cc2)cc2ncn(C)c(=O)c12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized log... | <SMILES> CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(NC(C)C)n3)cc2)CC1 </SMILES> | {"source_smiles": "CC(C)Nc1nc(-c2ccc(C3CNC3)cc2)cc2ncn(C)c(=O)c12", "properties": {"plogp": {"source": 0.7, "target": 1.84, "change": 1.14}, "qed": {"source": 0.76, "target": 0.69, "change": -0.07}, "drd2": {"source": 0.02, "target": 0.47, "change": 0.45}, "bbbp": {"source": 0.73, "target": 0.93, "change": 0.2}, "mutag... | bbbp+drd2+plogp | CC(C)Nc1nc(-c2ccc(C3CNC3)cc2)cc2ncn(C)c(=O)c12 | CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(NC(C)C)n3)cc2)CC1 | {
"plogp": {
"source": 0.7,
"target": 1.84,
"change": 1.14
},
"qed": {
"source": 0.76,
"target": 0.69,
"change": -0.07
},
"drd2": {
"source": 0.02,
"target": 0.47,
"change": 0.45
},
"bbbp": {
"source": 0.73,
"target": 0.93,
"change": 0.2
},
"mutagenicity... | 4 | train | seen | CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(NC(C)C)n3)cc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:ef35ea8d95d4d67b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient... | <SMILES> O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1cccnc1 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -20.09, "change": 1.51}, "qed": {"source": 0.34, "target": 0.66, "change": 0.32}, "drd2": {"source": 0.06, "target": 0.78, "change": 0.72}, "bbbp": {"source": 0.52, "target": 0.8, "chan... | bbbp+drd2+plogp | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1cccnc1 | {
"plogp": {
"source": -21.6,
"target": -20.09,
"change": 1.51
},
"qed": {
"source": 0.34,
"target": 0.66,
"change": 0.32
},
"drd2": {
"source": 0.06,
"target": 0.78,
"change": 0.72
},
"bbbp": {
"source": 0.52,
"target": 0.8,
"change": 0.28
},
"mutagenic... | 2 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1cccnc1 | bbbp+drd2+plogp |
mumoinstruct:train:174dd1ed8c327b51 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CCc1ccccc1)c1ccccc1OCC(O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficien... | <SMILES> O=C(CCc1ccccc1)c1ccccc1OCC(O)CN1CCN(c2ccc(Cl)c(Cl)c2)CC1 </SMILES> | {"source_smiles": "O=C(CCc1ccccc1)c1ccccc1OCC(O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1", "properties": {"plogp": {"source": 1.67, "target": 2.68, "change": 1.01}, "qed": {"source": 0.25, "target": 0.37, "change": 0.12}, "drd2": {"source": 0.31, "target": 0.96, "change": 0.65}, "bbbp": {"source": 0.38, "target": 0.62, "chang... | bbbp+drd2+plogp | O=C(CCc1ccccc1)c1ccccc1OCC(O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 | O=C(CCc1ccccc1)c1ccccc1OCC(O)CN1CCN(c2ccc(Cl)c(Cl)c2)CC1 | {
"plogp": {
"source": 1.67,
"target": 2.68,
"change": 1.01
},
"qed": {
"source": 0.25,
"target": 0.37,
"change": 0.12
},
"drd2": {
"source": 0.31,
"target": 0.96,
"change": 0.65
},
"bbbp": {
"source": 0.38,
"target": 0.62,
"change": 0.24
},
"mutagenicit... | 5 | train | seen | O=C(CCc1ccccc1)c1ccccc1OCC(O)CN1CCN(c2ccc(Cl)c(Cl)c2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:f1f70236c73bfd5b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)CNCCCOc1ccc2cc(NC(=O)c3ccc(O)c(CC=C(C)C)c3)c(=O)oc2c1C </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient... | <SMILES> CCCN(CCC)CCCOc1ccc2cc(NC(=O)c3ccc(O)c(CC=C(C)C)c3)c(=O)oc2c1C </SMILES> | {"source_smiles": "COC(=O)CNCCCOc1ccc2cc(NC(=O)c3ccc(O)c(CC=C(C)C)c3)c(=O)oc2c1C", "properties": {"plogp": {"source": 1.61, "target": 3.22, "change": 1.61}, "qed": {"source": 0.15, "target": 0.15, "change": 0.0}, "drd2": {"source": 0.01, "target": 0.23, "change": 0.22}, "bbbp": {"source": 0.31, "target": 0.58, "change"... | bbbp+drd2+plogp | COC(=O)CNCCCOc1ccc2cc(NC(=O)c3ccc(O)c(CC=C(C)C)c3)c(=O)oc2c1C | CCCN(CCC)CCCOc1ccc2cc(NC(=O)c3ccc(O)c(CC=C(C)C)c3)c(=O)oc2c1C | {
"plogp": {
"source": 1.61,
"target": 3.22,
"change": 1.61
},
"qed": {
"source": 0.15,
"target": 0.15,
"change": 0
},
"drd2": {
"source": 0.01,
"target": 0.23,
"change": 0.22
},
"bbbp": {
"source": 0.31,
"target": 0.58,
"change": 0.27
},
"mutagenicity":... | 4 | train | seen | CCCN(CCC)CCCOc1ccc2cc(NC(=O)c3ccc(O)c(CC=C(C)C)c3)c(=O)oc2c1C | bbbp+drd2+plogp |
mumoinstruct:train:7c484b95289d5590 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CCCOc1ccc2[nH]c3nc(O)nc-3cc2c1)N1CCOCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
... | <SMILES> O=C(CCCOc1ccc2[nH]c3nc(O)nc-3cc2c1)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1 </SMILES> | {"source_smiles": "O=C(CCCOc1ccc2[nH]c3nc(O)nc-3cc2c1)N1CCOCC1", "properties": {"plogp": {"source": 0.19, "target": 1.81, "change": 1.62}, "qed": {"source": 0.68, "target": 0.36, "change": -0.32}, "drd2": {"source": 0.0, "target": 0.24, "change": 0.24}, "bbbp": {"source": 0.55, "target": 0.79, "change": 0.24}, "mutagen... | bbbp+drd2+plogp | O=C(CCCOc1ccc2[nH]c3nc(O)nc-3cc2c1)N1CCOCC1 | O=C(CCCOc1ccc2[nH]c3nc(O)nc-3cc2c1)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1 | {
"plogp": {
"source": 0.19,
"target": 1.81,
"change": 1.62
},
"qed": {
"source": 0.68,
"target": 0.36,
"change": -0.32
},
"drd2": {
"source": 0,
"target": 0.24,
"change": 0.24
},
"bbbp": {
"source": 0.55,
"target": 0.79,
"change": 0.24
},
"mutagenicity"... | 0 | train | seen | O=C(CCCOc1ccc2[nH]c3nc(O)nc-3cc2c1)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:47ac242fd6f19f8e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCOC4(CCNCC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficien... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCOC4(CCNCC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.27, "target": 1.15, "change": 1.42}, "qed": {"source": 0.53, "target": 0.57, "change": 0.04}, "drd2": {"source": 0.07, "target": 0.46, "change": 0.39}, "bbbp": {"source": 0.51, "target": 0.84, "chan... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CCOC4(CCNCC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.27,
"target": 1.15,
"change": 1.42
},
"qed": {
"source": 0.53,
"target": 0.57,
"change": 0.04
},
"drd2": {
"source": 0.07,
"target": 0.46,
"change": 0.39
},
"bbbp": {
"source": 0.51,
"target": 0.84,
"change": 0.33
},
"mutagenici... | 1 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:f5a969ddf53a8edd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCS(=O)(=O)c2cc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)ccc21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient ... | <SMILES> CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)cc2)CC1 </SMILES> | {"source_smiles": "CN1CCS(=O)(=O)c2cc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)ccc21", "properties": {"plogp": {"source": -1.39, "target": 0.49, "change": 1.88}, "qed": {"source": 0.62, "target": 0.65, "change": 0.03}, "drd2": {"source": 0.0, "target": 0.58, "change": 0.58}, "bbbp": {"source": 0.6, "target": 0.83, "change":... | bbbp+drd2+plogp | CN1CCS(=O)(=O)c2cc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)ccc21 | CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)cc2)CC1 | {
"plogp": {
"source": -1.39,
"target": 0.49,
"change": 1.88
},
"qed": {
"source": 0.62,
"target": 0.65,
"change": 0.03
},
"drd2": {
"source": 0,
"target": 0.58,
"change": 0.58
},
"bbbp": {
"source": 0.6,
"target": 0.83,
"change": 0.23
},
"mutagenicity":... | 0 | train | seen | CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)cc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:3b26e580ad1884da | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(N2CCC(N)C2)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 coeffic... | <SMILES> Cc1cc(C2CCN(CCCF)CC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 </SMILES> | {"source_smiles": "Cc1cc(N2CCC(N)C2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12", "properties": {"plogp": {"source": 0.22, "target": 1.79, "change": 1.57}, "qed": {"source": 0.29, "target": 0.22, "change": -0.07}, "drd2": {"source": 0.13, "target": 0.93, "change": 0.8}, "bbbp": {"source": 0.3, "target": 0.67, "cha... | bbbp+drd2+plogp | Cc1cc(N2CCC(N)C2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 | Cc1cc(C2CCN(CCCF)CC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 | {
"plogp": {
"source": 0.22,
"target": 1.79,
"change": 1.57
},
"qed": {
"source": 0.29,
"target": 0.22,
"change": -0.07
},
"drd2": {
"source": 0.13,
"target": 0.93,
"change": 0.8
},
"bbbp": {
"source": 0.3,
"target": 0.67,
"change": 0.37
},
"mutagenicity... | 5 | train | seen | Cc1cc(C2CCN(CCCF)CC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 | bbbp+drd2+plogp |
mumoinstruct:train:a7a11cbcf6dba787 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cc(CN2CCC(n3ccnc3)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(F)c3)CC2)c2ccccn2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cc(CN2CCC(n3ccnc3)CC2)c2ccccn2c1=O", "properties": {"plogp": {"source": 0.39, "target": 1.75, "change": 1.36}, "qed": {"source": 0.78, "target": 0.75, "change": -0.03}, "drd2": {"source": 0.12, "target": 0.47, "change": 0.35}, "bbbp": {"source": 0.56, "target": 0.88, "change": 0.32}, "mutagen... | bbbp+drd2+plogp | O=C(O)c1cc(CN2CCC(n3ccnc3)CC2)c2ccccn2c1=O | O=C(O)c1cc(CN2CCC(c3cccc(F)c3)CC2)c2ccccn2c1=O | {
"plogp": {
"source": 0.39,
"target": 1.75,
"change": 1.36
},
"qed": {
"source": 0.78,
"target": 0.75,
"change": -0.03
},
"drd2": {
"source": 0.12,
"target": 0.47,
"change": 0.35
},
"bbbp": {
"source": 0.56,
"target": 0.88,
"change": 0.32
},
"mutagenici... | 4 | train | seen | O=C(O)c1cc(CN2CCC(c3cccc(F)c3)CC2)c2ccccn2c1=O | bbbp+drd2+plogp |
mumoinstruct:train:53b27fef9e236bd7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#CC=C1c2ccccc2N=C(N2CC[N+]([O-])(CCO)CC2)c2ccccc21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalize... | <SMILES> CN1CCN(C2=Nc3ccccc3C(=CC#N)c3ccccc32)CC1 </SMILES> | {"source_smiles": "N#CC=C1c2ccccc2N=C(N2CC[N+]([O-])(CCO)CC2)c2ccccc21", "properties": {"plogp": {"source": -3.41, "target": -2.12, "change": 1.29}, "qed": {"source": 0.5, "target": 0.7, "change": 0.2}, "drd2": {"source": 0.03, "target": 0.66, "change": 0.63}, "bbbp": {"source": 0.4, "target": 0.99, "change": 0.59}, "m... | bbbp+drd2+plogp | N#CC=C1c2ccccc2N=C(N2CC[N+]([O-])(CCO)CC2)c2ccccc21 | CN1CCN(C2=Nc3ccccc3C(=CC#N)c3ccccc32)CC1 | {
"plogp": {
"source": -3.41,
"target": -2.12,
"change": 1.29
},
"qed": {
"source": 0.5,
"target": 0.7,
"change": 0.2
},
"drd2": {
"source": 0.03,
"target": 0.66,
"change": 0.63
},
"bbbp": {
"source": 0.4,
"target": 0.99,
"change": 0.59
},
"mutagenicity"... | 5 | train | seen | CN1CCN(C2=Nc3ccccc3C(=CC#N)c3ccccc32)CC1 | 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)N3CCC(N4CCOCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCC4(CNC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.29, "target": 0.77, "change": 1.06}, "qed": {"source": 0.59, "target": 0.53, "change": -0.06}, "drd2": {"source": 0.07, "target": 0.35, "change": 0.28}, "bbbp": {"source": 0.46, "target": 0.75, "change... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CCC4(CNC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCOCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.29,
"target": 0.77,
"change": 1.06
},
"qed": {
"source": 0.59,
"target": 0.53,
"change": -0.06
},
"drd2": {
"source": 0.07,
"target": 0.35,
"change": 0.28
},
"bbbp": {
"source": 0.46,
"target": 0.75,
"change": 0.29
},
"mutagenic... | 5 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCOCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
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(Cc4ccccc4)CC3)cc21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CCO)CC3)cc21", "properties": {"plogp": {"source": -0.04, "target": 1.67, "change": 1.71}, "qed": {"source": 0.82, "target": 0.7, "change": -0.12}, "drd2": {"source": 0.03, "target": 0.68, "change": 0.65}, "bbbp": {"source": 0.17, "target": 0.56, "change": 0.39}, "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(Cc4ccccc4)CC3)cc21 | {
"plogp": {
"source": -0.04,
"target": 1.67,
"change": 1.71
},
"qed": {
"source": 0.82,
"target": 0.7,
"change": -0.12
},
"drd2": {
"source": 0.03,
"target": 0.68,
"change": 0.65
},
"bbbp": {
"source": 0.17,
"target": 0.56,
"change": 0.39
},
"mutagenici... | 2 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | bbbp+drd2+plogp |
mumoinstruct:train:c031c611f772bfa1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(O)c4OC2C(OC2OC(C(=O)O)C(O)C(O)C2O)CCC3C1C5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (p... | <SMILES> CN1CCC23c4c5ccc(O)c4OC2C(OS(=O)(=O)O)CCC3C1C5 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(O)c4OC2C(OC2OC(C(=O)O)C(O)C(O)C2O)CCC3C1C5", "properties": {"plogp": {"source": -29.84, "target": -27.86, "change": 1.98}, "qed": {"source": 0.39, "target": 0.76, "change": 0.37}, "drd2": {"source": 0.04, "target": 0.3, "change": 0.26}, "bbbp": {"source": 0.48, "target": 0.96, "change... | bbbp+drd2+plogp | CN1CCC23c4c5ccc(O)c4OC2C(OC2OC(C(=O)O)C(O)C(O)C2O)CCC3C1C5 | CN1CCC23c4c5ccc(O)c4OC2C(OS(=O)(=O)O)CCC3C1C5 | {
"plogp": {
"source": -29.84,
"target": -27.86,
"change": 1.98
},
"qed": {
"source": 0.39,
"target": 0.76,
"change": 0.37
},
"drd2": {
"source": 0.04,
"target": 0.3,
"change": 0.26
},
"bbbp": {
"source": 0.48,
"target": 0.96,
"change": 0.48
},
"mutageni... | 4 | train | seen | CN1CCC23c4c5ccc(O)c4OC2C(OS(=O)(=O)O)CCC3C1C5 | bbbp+drd2+plogp |
mumoinstruct:train:a8176ad2556516f1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=c1[nH]nc2c3c(cccc13)N=C(CN1CCN(S(=O)(=O)c3ccc(F)cc3)CC1)N2 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient ... | <SMILES> O=c1[nH]nc2c3c(cccc13)N=C(CN1CCC(c3ccccc3)CC1)N2 </SMILES> | {"source_smiles": "O=c1[nH]nc2c3c(cccc13)N=C(CN1CCN(S(=O)(=O)c3ccc(F)cc3)CC1)N2", "properties": {"plogp": {"source": -21.22, "target": -19.97, "change": 1.25}, "qed": {"source": 0.63, "target": 0.75, "change": 0.12}, "drd2": {"source": 0.17, "target": 0.84, "change": 0.67}, "bbbp": {"source": 0.74, "target": 0.98, "cha... | bbbp+drd2+plogp | O=c1[nH]nc2c3c(cccc13)N=C(CN1CCN(S(=O)(=O)c3ccc(F)cc3)CC1)N2 | O=c1[nH]nc2c3c(cccc13)N=C(CN1CCC(c3ccccc3)CC1)N2 | {
"plogp": {
"source": -21.22,
"target": -19.97,
"change": 1.25
},
"qed": {
"source": 0.63,
"target": 0.75,
"change": 0.12
},
"drd2": {
"source": 0.17,
"target": 0.84,
"change": 0.67
},
"bbbp": {
"source": 0.74,
"target": 0.98,
"change": 0.24
},
"mutagen... | 1 | train | seen | O=c1[nH]nc2c3c(cccc13)N=C(CN1CCC(c3ccccc3)CC1)N2 | bbbp+drd2+plogp |
mumoinstruct:train:4441549eb5248964 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc[nH]c1C=C1C(=O)Nc2ccc(F)c(C#CC(O)C(N)C(C)O)c21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penaliz... | <SMILES> COc1cc[nH]c1C=C1C(=O)Nc2ccc(F)c(C#CC3(O)CCNCC3)c21 </SMILES> | {"source_smiles": "COc1cc[nH]c1C=C1C(=O)Nc2ccc(F)c(C#CC(O)C(N)C(C)O)c21", "properties": {"plogp": {"source": -2.26, "target": -0.4, "change": 1.86}, "qed": {"source": 0.4, "target": 0.47, "change": 0.07}, "drd2": {"source": 0.02, "target": 0.23, "change": 0.21}, "bbbp": {"source": 0.28, "target": 0.64, "change": 0.36},... | bbbp+drd2+plogp | COc1cc[nH]c1C=C1C(=O)Nc2ccc(F)c(C#CC(O)C(N)C(C)O)c21 | COc1cc[nH]c1C=C1C(=O)Nc2ccc(F)c(C#CC3(O)CCNCC3)c21 | {
"plogp": {
"source": -2.26,
"target": -0.4,
"change": 1.86
},
"qed": {
"source": 0.4,
"target": 0.47,
"change": 0.07
},
"drd2": {
"source": 0.02,
"target": 0.23,
"change": 0.21
},
"bbbp": {
"source": 0.28,
"target": 0.64,
"change": 0.36
},
"mutagenicit... | 5 | train | seen | COc1cc[nH]c1C=C1C(=O)Nc2ccc(F)c(C#CC3(O)CCNCC3)c21 | bbbp+drd2+plogp |
mumoinstruct:train:c6aa24d035dc2270 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(CCCN)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized log... | <SMILES> CC(CCCN1CCc2ccccc2C1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 </SMILES> | {"source_smiles": "CC(CCCN)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1", "properties": {"plogp": {"source": 1.34, "target": 2.63, "change": 1.29}, "qed": {"source": 0.68, "target": 0.37, "change": -0.31}, "drd2": {"source": 0.02, "target": 0.43, "change": 0.41}, "bbbp": {"source": 0.59, "target": 0.83, "change": 0.24}, "mut... | bbbp+drd2+plogp | CC(CCCN)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 | CC(CCCN1CCc2ccccc2C1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 | {
"plogp": {
"source": 1.34,
"target": 2.63,
"change": 1.29
},
"qed": {
"source": 0.68,
"target": 0.37,
"change": -0.31
},
"drd2": {
"source": 0.02,
"target": 0.43,
"change": 0.41
},
"bbbp": {
"source": 0.59,
"target": 0.83,
"change": 0.24
},
"mutagenici... | 4 | train | seen | CC(CCCN1CCc2ccccc2C1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:ff1db71bf7596639 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OC(CN1CCNCC1)(Cn1cncn1)c1ccc(F)cc1F </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your res... | <SMILES> OC(CN1CCC(OCc2ccccc2F)CC1)(Cn1cncn1)c1ccc(F)cc1F </SMILES> | {"source_smiles": "OC(CN1CCNCC1)(Cn1cncn1)c1ccc(F)cc1F", "properties": {"plogp": {"source": -1.42, "target": 0.62, "change": 2.04}, "qed": {"source": 0.83, "target": 0.58, "change": -0.25}, "drd2": {"source": 0.04, "target": 0.34, "change": 0.3}, "bbbp": {"source": 0.67, "target": 0.91, "change": 0.24}, "mutagenicity":... | bbbp+drd2+plogp | OC(CN1CCNCC1)(Cn1cncn1)c1ccc(F)cc1F | OC(CN1CCC(OCc2ccccc2F)CC1)(Cn1cncn1)c1ccc(F)cc1F | {
"plogp": {
"source": -1.42,
"target": 0.62,
"change": 2.04
},
"qed": {
"source": 0.83,
"target": 0.58,
"change": -0.25
},
"drd2": {
"source": 0.04,
"target": 0.34,
"change": 0.3
},
"bbbp": {
"source": 0.67,
"target": 0.91,
"change": 0.24
},
"mutagenici... | 0 | train | seen | OC(CN1CCC(OCc2ccccc2F)CC1)(Cn1cncn1)c1ccc(F)cc1F | bbbp+drd2+plogp |
mumoinstruct:train:aec5c17c24757209 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(-c3nnc(C(C)C)[nH]3)cc2F)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficien... | <SMILES> CCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(-c3ccccc3)cc2F)CC1 </SMILES> | {"source_smiles": "CCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(-c3nnc(C(C)C)[nH]3)cc2F)CC1", "properties": {"plogp": {"source": 1.35, "target": 2.61, "change": 1.26}, "qed": {"source": 0.52, "target": 0.5, "change": -0.02}, "drd2": {"source": 0.27, "target": 0.87, "change": 0.6}, "bbbp": {"source": 0.59, "target": 0.89, "change... | bbbp+drd2+plogp | CCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(-c3nnc(C(C)C)[nH]3)cc2F)CC1 | CCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(-c3ccccc3)cc2F)CC1 | {
"plogp": {
"source": 1.35,
"target": 2.61,
"change": 1.26
},
"qed": {
"source": 0.52,
"target": 0.5,
"change": -0.02
},
"drd2": {
"source": 0.27,
"target": 0.87,
"change": 0.6
},
"bbbp": {
"source": 0.59,
"target": 0.89,
"change": 0.3
},
"mutagenicity"... | 0 | train | seen | CCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(-c3ccccc3)cc2F)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:9ddd23aa8223fdea | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CCNCC1)c1cc(-c2c(O)cc(O)cc2Oc2ccc([N+](=O)[O-])cc2)on1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient... | <SMILES> O=C(NC1CCN(C2CCC(F)(F)CC2)CC1)c1cc(-c2c(O)cc(O)cc2Oc2ccc([N+](=O)[O-])cc2)on1 </SMILES> | {"source_smiles": "O=C(NC1CCNCC1)c1cc(-c2c(O)cc(O)cc2Oc2ccc([N+](=O)[O-])cc2)on1", "properties": {"plogp": {"source": 0.87, "target": 2.07, "change": 1.2}, "qed": {"source": 0.33, "target": 0.26, "change": -0.07}, "drd2": {"source": 0.04, "target": 0.34, "change": 0.3}, "bbbp": {"source": 0.4, "target": 0.72, "change":... | bbbp+drd2+plogp | O=C(NC1CCNCC1)c1cc(-c2c(O)cc(O)cc2Oc2ccc([N+](=O)[O-])cc2)on1 | O=C(NC1CCN(C2CCC(F)(F)CC2)CC1)c1cc(-c2c(O)cc(O)cc2Oc2ccc([N+](=O)[O-])cc2)on1 | {
"plogp": {
"source": 0.87,
"target": 2.07,
"change": 1.2
},
"qed": {
"source": 0.33,
"target": 0.26,
"change": -0.07
},
"drd2": {
"source": 0.04,
"target": 0.34,
"change": 0.3
},
"bbbp": {
"source": 0.4,
"target": 0.72,
"change": 0.32
},
"mutagenicity"... | 4 | train | seen | O=C(NC1CCN(C2CCC(F)(F)CC2)CC1)c1cc(-c2c(O)cc(O)cc2Oc2ccc([N+](=O)[O-])cc2)on1 | bbbp+drd2+plogp |
mumoinstruct:train:7b092a636f41c337 | 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)c1cccnc1 </SMILES> | {"source_smiles": "CC(=O)NCC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -21.95, "target": -20.09, "change": 1.86}, "qed": {"source": 0.35, "target": 0.66, "change": 0.31}, "drd2": {"source": 0.02, "target": 0.78, "change": 0.76}, "bbbp": {"source": 0.56, "target": 0.8, "c... | 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)c1cccnc1 | {
"plogp": {
"source": -21.95,
"target": -20.09,
"change": 1.86
},
"qed": {
"source": 0.35,
"target": 0.66,
"change": 0.31
},
"drd2": {
"source": 0.02,
"target": 0.78,
"change": 0.76
},
"bbbp": {
"source": 0.56,
"target": 0.8,
"change": 0.24
},
"mutageni... | 5 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1cccnc1 | bbbp+drd2+plogp |
mumoinstruct:train:bbaa3a16a63ca8c2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)N(CC2CC2)CCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2C)C5O4 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-... | <SMILES> CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4ccccc4c2CC3(O)C1C5 </SMILES> | {"source_smiles": "COc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)N(CC2CC2)CCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2C)C5O4", "properties": {"plogp": {"source": -28.22, "target": -26.45, "change": 1.77}, "qed": {"source": 0.35, "target": 0.57, "change": 0.22}, "drd2": {"source": 0.04, "target": 0.9, "change": 0.86}, "bbbp": {"source":... | bbbp+drd2+plogp | COc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)N(CC2CC2)CCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2C)C5O4 | CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4ccccc4c2CC3(O)C1C5 | {
"plogp": {
"source": -28.22,
"target": -26.45,
"change": 1.77
},
"qed": {
"source": 0.35,
"target": 0.57,
"change": 0.22
},
"drd2": {
"source": 0.04,
"target": 0.9,
"change": 0.86
},
"bbbp": {
"source": 0.7,
"target": 0.96,
"change": 0.26
},
"mutagenic... | 5 | train | seen | CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4ccccc4c2CC3(O)C1C5 | bbbp+drd2+plogp |
mumoinstruct:train:e21e42bb182306b9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNCC1CCN(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 log... | <SMILES> CC(C)(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 </SMILES> | {"source_smiles": "CNCC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1", "properties": {"plogp": {"source": 0.08, "target": 1.2, "change": 1.12}, "qed": {"source": 0.86, "target": 0.88, "change": 0.02}, "drd2": {"source": 0.03, "target": 0.24, "change": 0.21}, "bbbp": {"source": 0.45, "target": 0.7, "change": 0.25}, "mutage... | bbbp+drd2+plogp | CNCC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 | CC(C)(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | {
"plogp": {
"source": 0.08,
"target": 1.2,
"change": 1.12
},
"qed": {
"source": 0.86,
"target": 0.88,
"change": 0.02
},
"drd2": {
"source": 0.03,
"target": 0.24,
"change": 0.21
},
"bbbp": {
"source": 0.45,
"target": 0.7,
"change": 0.25
},
"mutagenicity"... | 4 | train | seen | CC(C)(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:70bd756c7ceb6a77 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1NC(=O)C12CC3CC(CC(C3)C1)C2 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient ... | <SMILES> CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1NC1CCN(C)CC1 </SMILES> | {"source_smiles": "CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1NC(=O)C12CC3CC(CC(C3)C1)C2", "properties": {"plogp": {"source": -6.78, "target": 0.55, "change": 7.33}, "qed": {"source": 0.53, "target": 0.62, "change": 0.09}, "drd2": {"source": 0.02, "target": 0.32, "change": 0.3}, "bbbp": {"source": 0.61, "target": 0.81, "change"... | bbbp+drd2+plogp | CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1NC(=O)C12CC3CC(CC(C3)C1)C2 | CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1NC1CCN(C)CC1 | {
"plogp": {
"source": -6.78,
"target": 0.55,
"change": 7.33
},
"qed": {
"source": 0.53,
"target": 0.62,
"change": 0.09
},
"drd2": {
"source": 0.02,
"target": 0.32,
"change": 0.3
},
"bbbp": {
"source": 0.61,
"target": 0.81,
"change": 0.2
},
"mutagenicity... | 4 | train | seen | CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1NC1CCN(C)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:fa15eb7389b32254 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1CC(c2ccncc2)C2(CCN(CCO)CC2)N1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your respo... | <SMILES> O=C1CC(c2ccncc2)C2(CCN(Cc3ccc(F)cc3)CC2)N1 </SMILES> | {"source_smiles": "O=C1CC(c2ccncc2)C2(CCN(CCO)CC2)N1", "properties": {"plogp": {"source": -2.09, "target": -0.11, "change": 1.98}, "qed": {"source": 0.84, "target": 0.94, "change": 0.1}, "drd2": {"source": 0.19, "target": 0.65, "change": 0.46}, "bbbp": {"source": 0.65, "target": 0.98, "change": 0.33}, "mutagenicity": {... | bbbp+drd2+plogp | O=C1CC(c2ccncc2)C2(CCN(CCO)CC2)N1 | O=C1CC(c2ccncc2)C2(CCN(Cc3ccc(F)cc3)CC2)N1 | {
"plogp": {
"source": -2.09,
"target": -0.11,
"change": 1.98
},
"qed": {
"source": 0.84,
"target": 0.94,
"change": 0.1
},
"drd2": {
"source": 0.19,
"target": 0.65,
"change": 0.46
},
"bbbp": {
"source": 0.65,
"target": 0.98,
"change": 0.33
},
"mutagenici... | 4 | train | seen | O=C1CC(c2ccncc2)C2(CCN(Cc3ccc(F)cc3)CC2)N1 | bbbp+drd2+plogp |
mumoinstruct:train:089b26c51b8108f9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1(C)CC(=O)C(C=NCCN2CCNCC2)=C(O)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your res... | <SMILES> CC1(C)CC(=O)C(C=NCCN2CCN(C(=O)c3ccc(F)cc3)CC2)=C(O)C1 </SMILES> | {"source_smiles": "CC1(C)CC(=O)C(C=NCCN2CCNCC2)=C(O)C1", "properties": {"plogp": {"source": -0.76, "target": 0.88, "change": 1.64}, "qed": {"source": 0.76, "target": 0.77, "change": 0.01}, "drd2": {"source": 0.01, "target": 0.24, "change": 0.23}, "bbbp": {"source": 0.64, "target": 0.91, "change": 0.27}, "mutagenicity":... | bbbp+drd2+plogp | CC1(C)CC(=O)C(C=NCCN2CCNCC2)=C(O)C1 | CC1(C)CC(=O)C(C=NCCN2CCN(C(=O)c3ccc(F)cc3)CC2)=C(O)C1 | {
"plogp": {
"source": -0.76,
"target": 0.88,
"change": 1.64
},
"qed": {
"source": 0.76,
"target": 0.77,
"change": 0.01
},
"drd2": {
"source": 0.01,
"target": 0.24,
"change": 0.23
},
"bbbp": {
"source": 0.64,
"target": 0.91,
"change": 0.27
},
"mutagenici... | 1 | train | seen | CC1(C)CC(=O)C(C=NCCN2CCN(C(=O)c3ccc(F)cc3)CC2)=C(O)C1 | bbbp+drd2+plogp |
mumoinstruct:train:e2677988d7031187 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CCS(=O)(=O)C1)c1ccc(Oc2ccc(C#CC3(O)CN4CCC3CC4)cc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient ... | <SMILES> O=C(NCc1ccc(F)cc1)c1ccc(Oc2ccc(C#CC3(O)CN4CCC3CC4)cc2)cc1 </SMILES> | {"source_smiles": "O=C(NC1CCS(=O)(=O)C1)c1ccc(Oc2ccc(C#CC3(O)CN4CCC3CC4)cc2)cc1", "properties": {"plogp": {"source": -1.35, "target": 0.77, "change": 2.12}, "qed": {"source": 0.65, "target": 0.54, "change": -0.11}, "drd2": {"source": 0.04, "target": 0.26, "change": 0.22}, "bbbp": {"source": 0.43, "target": 0.65, "chang... | bbbp+drd2+plogp | O=C(NC1CCS(=O)(=O)C1)c1ccc(Oc2ccc(C#CC3(O)CN4CCC3CC4)cc2)cc1 | O=C(NCc1ccc(F)cc1)c1ccc(Oc2ccc(C#CC3(O)CN4CCC3CC4)cc2)cc1 | {
"plogp": {
"source": -1.35,
"target": 0.77,
"change": 2.12
},
"qed": {
"source": 0.65,
"target": 0.54,
"change": -0.11
},
"drd2": {
"source": 0.04,
"target": 0.26,
"change": 0.22
},
"bbbp": {
"source": 0.43,
"target": 0.65,
"change": 0.22
},
"mutagenic... | 5 | train | seen | O=C(NCc1ccc(F)cc1)c1ccc(Oc2ccc(C#CC3(O)CN4CCC3CC4)cc2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:ec9db73b81acb7eb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1nccc(-c2ccc(C(=O)N3CCNC(=O)C3)c(OC)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (p... | <SMILES> CCc1nccc(-c2ccc(C(=O)N3CCN(C(C)C)CC3)c(OC)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1nccc(-c2ccc(C(=O)N3CCNC(=O)C3)c(OC)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": 0.26, "target": 1.48, "change": 1.22}, "qed": {"source": 0.58, "target": 0.55, "change": -0.03}, "drd2": {"source": 0.01, "target": 0.29, "change": 0.28}, "bbbp": {"source": 0.34, "target": 0.54, "change":... | bbbp+drd2+plogp | CCc1nccc(-c2ccc(C(=O)N3CCNC(=O)C3)c(OC)c2)c1C#Cc1ccc(N)nc1 | CCc1nccc(-c2ccc(C(=O)N3CCN(C(C)C)CC3)c(OC)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": 0.26,
"target": 1.48,
"change": 1.22
},
"qed": {
"source": 0.58,
"target": 0.55,
"change": -0.03
},
"drd2": {
"source": 0.01,
"target": 0.29,
"change": 0.28
},
"bbbp": {
"source": 0.34,
"target": 0.54,
"change": 0.2
},
"mutagenicit... | 5 | train | seen | CCc1nccc(-c2ccc(C(=O)N3CCN(C(C)C)CC3)c(OC)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:dd500da732626b10 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(CCO)C(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
... | <SMILES> OC(CNCCOc1ccccc1)COc1ccccc1 </SMILES> | {"source_smiles": "CN(CCO)C(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1", "properties": {"plogp": {"source": -0.37, "target": 1.01, "change": 1.38}, "qed": {"source": 0.39, "target": 0.69, "change": 0.3}, "drd2": {"source": 0.09, "target": 0.3, "change": 0.21}, "bbbp": {"source": 0.25, "target": 0.52, "change": 0.27}, "mutageni... | bbbp+drd2+plogp | CN(CCO)C(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1 | OC(CNCCOc1ccccc1)COc1ccccc1 | {
"plogp": {
"source": -0.37,
"target": 1.01,
"change": 1.38
},
"qed": {
"source": 0.39,
"target": 0.69,
"change": 0.3
},
"drd2": {
"source": 0.09,
"target": 0.3,
"change": 0.21
},
"bbbp": {
"source": 0.25,
"target": 0.52,
"change": 0.27
},
"mutagenicity... | 1 | train | seen | OC(CNCCOc1ccccc1)COc1ccccc1 | bbbp+drd2+plogp |
mumoinstruct:train:e6cc79a9e2e17cb1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water ... | <SMILES> CC(C)Cc1[nH]c2c(c1-c1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -27.84, "target": -18.13, "change": 9.71}, "qed": {"source": 0.35, "target": 0.45, "change": 0.1}, "drd2": {"source": 0.04, "target": 0.62, "change": 0.58}, "bbbp": {"source": 0.73,... | bbbp+drd2+plogp | CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | CC(C)Cc1[nH]c2c(c1-c1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | {
"plogp": {
"source": -27.84,
"target": -18.13,
"change": 9.71
},
"qed": {
"source": 0.35,
"target": 0.45,
"change": 0.1
},
"drd2": {
"source": 0.04,
"target": 0.62,
"change": 0.58
},
"bbbp": {
"source": 0.73,
"target": 0.94,
"change": 0.21
},
"mutageni... | 2 | train | seen | CC(C)Cc1[nH]c2c(c1-c1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | bbbp+drd2+plogp |
mumoinstruct:train:26c3a658c592d2ae | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)CCN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
You... | <SMILES> c1ccc(CCCN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1 </SMILES> | {"source_smiles": "O=C(O)CCN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1", "properties": {"plogp": {"source": 1.68, "target": 3.21, "change": 1.53}, "qed": {"source": 0.74, "target": 0.46, "change": -0.28}, "drd2": {"source": 0.01, "target": 0.53, "change": 0.52}, "bbbp": {"source": 0.71, "target": 0.93, "change": 0.22}, "mutagenic... | bbbp+drd2+plogp | O=C(O)CCN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1 | c1ccc(CCCN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1 | {
"plogp": {
"source": 1.68,
"target": 3.21,
"change": 1.53
},
"qed": {
"source": 0.74,
"target": 0.46,
"change": -0.28
},
"drd2": {
"source": 0.01,
"target": 0.53,
"change": 0.52
},
"bbbp": {
"source": 0.71,
"target": 0.93,
"change": 0.22
},
"mutagenici... | 0 | train | seen | c1ccc(CCCN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:1206dbc444534fa0 | 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(O)C4)n3)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (p... | <SMILES> CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CCO)C4)n3)cc2)CC1 </SMILES> | {"source_smiles": "CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CC(O)C(O)C4)n3)cc2)CC1", "properties": {"plogp": {"source": -1.78, "target": -0.24, "change": 1.54}, "qed": {"source": 0.6, "target": 0.64, "change": 0.04}, "drd2": {"source": 0.05, "target": 0.34, "change": 0.29}, "bbbp": {"source": 0.18, "target": 0.46, "change":... | bbbp+drd2+plogp | CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CC(O)C(O)C4)n3)cc2)CC1 | CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CCO)C4)n3)cc2)CC1 | {
"plogp": {
"source": -1.78,
"target": -0.24,
"change": 1.54
},
"qed": {
"source": 0.6,
"target": 0.64,
"change": 0.04
},
"drd2": {
"source": 0.05,
"target": 0.34,
"change": 0.29
},
"bbbp": {
"source": 0.18,
"target": 0.46,
"change": 0.28
},
"mutagenici... | 5 | train | seen | CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CCO)C4)n3)cc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:1b30cd939baefc1c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(NC3CCOC3)c2c1=O </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(NC4CCOC4)n3)cc2)CC1 </SMILES> | {"source_smiles": "Cn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(NC3CCOC3)c2c1=O", "properties": {"plogp": {"source": -0.6, "target": 0.73, "change": 1.33}, "qed": {"source": 0.71, "target": 0.67, "change": -0.04}, "drd2": {"source": 0.0, "target": 0.68, "change": 0.68}, "bbbp": {"source": 0.64, "target": 0.89, "change": 0.25}, "mu... | bbbp+drd2+plogp | Cn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(NC3CCOC3)c2c1=O | CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(NC4CCOC4)n3)cc2)CC1 | {
"plogp": {
"source": -0.6,
"target": 0.73,
"change": 1.33
},
"qed": {
"source": 0.71,
"target": 0.67,
"change": -0.04
},
"drd2": {
"source": 0,
"target": 0.68,
"change": 0.68
},
"bbbp": {
"source": 0.64,
"target": 0.89,
"change": 0.25
},
"mutagenicity"... | 1 | train | seen | CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(NC4CCOC4)n3)cc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:822f081600aa4a01 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1(O)CN(S(=O)(=O)c2ccc3c(C(=O)NCC(O)CN4CCC(Oc5ccc(Cl)c(Cl)c5)CC4)c[nH]c(=O)c3c2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water... | <SMILES> O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2ccccc12 </SMILES> | {"source_smiles": "CC1(O)CN(S(=O)(=O)c2ccc3c(C(=O)NCC(O)CN4CCC(Oc5ccc(Cl)c(Cl)c5)CC4)c[nH]c(=O)c3c2)C1", "properties": {"plogp": {"source": -0.44, "target": 1.05, "change": 1.49}, "qed": {"source": 0.28, "target": 0.47, "change": 0.19}, "drd2": {"source": 0.19, "target": 0.8, "change": 0.61}, "bbbp": {"source": 0.17, "... | bbbp+drd2+plogp | CC1(O)CN(S(=O)(=O)c2ccc3c(C(=O)NCC(O)CN4CCC(Oc5ccc(Cl)c(Cl)c5)CC4)c[nH]c(=O)c3c2)C1 | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2ccccc12 | {
"plogp": {
"source": -0.44,
"target": 1.05,
"change": 1.49
},
"qed": {
"source": 0.28,
"target": 0.47,
"change": 0.19
},
"drd2": {
"source": 0.19,
"target": 0.8,
"change": 0.61
},
"bbbp": {
"source": 0.17,
"target": 0.52,
"change": 0.35
},
"mutagenicit... | 2 | train | seen | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2ccccc12 | bbbp+drd2+plogp |
mumoinstruct:train:0552c46e066f78a8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#Cc1cccnc1N1CCN(C2CNC(C(=O)N3CCSC3)C2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Y... | <SMILES> O=C(C1CC(N2CCN(c3nccc4ccccc34)CC2)CN1)N1CCSC1 </SMILES> | {"source_smiles": "N#Cc1cccnc1N1CCN(C2CNC(C(=O)N3CCSC3)C2)CC1", "properties": {"plogp": {"source": -1.94, "target": -0.85, "change": 1.09}, "qed": {"source": 0.82, "target": 0.85, "change": 0.03}, "drd2": {"source": 0.08, "target": 0.66, "change": 0.58}, "bbbp": {"source": 0.63, "target": 0.91, "change": 0.28}, "mutage... | bbbp+drd2+plogp | N#Cc1cccnc1N1CCN(C2CNC(C(=O)N3CCSC3)C2)CC1 | O=C(C1CC(N2CCN(c3nccc4ccccc34)CC2)CN1)N1CCSC1 | {
"plogp": {
"source": -1.94,
"target": -0.85,
"change": 1.09
},
"qed": {
"source": 0.82,
"target": 0.85,
"change": 0.03
},
"drd2": {
"source": 0.08,
"target": 0.66,
"change": 0.58
},
"bbbp": {
"source": 0.63,
"target": 0.91,
"change": 0.28
},
"mutagenic... | 1 | train | seen | O=C(C1CC(N2CCN(c3nccc4ccccc34)CC2)CN1)N1CCSC1 | bbbp+drd2+plogp |
mumoinstruct:train:70c2df0cbf06ecd2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=N)NC(=O)N1CCN(c2ccc(N3CC(CNC(C)=O)OC3=O)cc2F)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penaliz... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(CC=Cc4ccco4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=N)NC(=O)N1CCN(c2ccc(N3CC(CNC(C)=O)OC3=O)cc2F)CC1", "properties": {"plogp": {"source": -0.93, "target": 0.28, "change": 1.21}, "qed": {"source": 0.5, "target": 0.71, "change": 0.21}, "drd2": {"source": 0.0, "target": 0.48, "change": 0.48}, "bbbp": {"source": 0.45, "target": 0.68, "change": 0.23}, ... | bbbp+drd2+plogp | CC(=N)NC(=O)N1CCN(c2ccc(N3CC(CNC(C)=O)OC3=O)cc2F)CC1 | CC(=O)NCC1CN(c2ccc(N3CCN(CC=Cc4ccco4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -0.93,
"target": 0.28,
"change": 1.21
},
"qed": {
"source": 0.5,
"target": 0.71,
"change": 0.21
},
"drd2": {
"source": 0,
"target": 0.48,
"change": 0.48
},
"bbbp": {
"source": 0.45,
"target": 0.68,
"change": 0.23
},
"mutagenicity":... | 4 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCN(CC=Cc4ccco4)CC3)c(F)c2)C(=O)O1 | bbbp+drd2+plogp |
mumoinstruct:train:b67571a647a5b6bf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CCOC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient ... | <SMILES> CCCN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1 </SMILES> | {"source_smiles": "O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CCOC2)CC1", "properties": {"plogp": {"source": -0.08, "target": 1.32, "change": 1.4}, "qed": {"source": 0.64, "target": 0.7, "change": 0.06}, "drd2": {"source": 0.01, "target": 0.57, "change": 0.56}, "bbbp": {"source": 0.57, "target": 0.88, "change":... | bbbp+drd2+plogp | O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CCOC2)CC1 | CCCN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1 | {
"plogp": {
"source": -0.08,
"target": 1.32,
"change": 1.4
},
"qed": {
"source": 0.64,
"target": 0.7,
"change": 0.06
},
"drd2": {
"source": 0.01,
"target": 0.57,
"change": 0.56
},
"bbbp": {
"source": 0.57,
"target": 0.88,
"change": 0.31
},
"mutagenicity... | 5 | train | seen | CCCN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:a7ea9c858c003cc2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cc(CN2CCC(c3cnccn3)CC2)c2ccccn2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
... | <SMILES> O=C(O)c1cc(CN2CCC(c3ccc(F)cc3)CC2)c2ccccn2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cc(CN2CCC(c3cnccn3)CC2)c2ccccn2c1=O", "properties": {"plogp": {"source": 0.53, "target": 1.81, "change": 1.28}, "qed": {"source": 0.76, "target": 0.75, "change": -0.01}, "drd2": {"source": 0.08, "target": 0.51, "change": 0.43}, "bbbp": {"source": 0.64, "target": 0.86, "change": 0.22}, "mutage... | bbbp+drd2+plogp | O=C(O)c1cc(CN2CCC(c3cnccn3)CC2)c2ccccn2c1=O | O=C(O)c1cc(CN2CCC(c3ccc(F)cc3)CC2)c2ccccn2c1=O | {
"plogp": {
"source": 0.53,
"target": 1.81,
"change": 1.28
},
"qed": {
"source": 0.76,
"target": 0.75,
"change": -0.01
},
"drd2": {
"source": 0.08,
"target": 0.51,
"change": 0.43
},
"bbbp": {
"source": 0.64,
"target": 0.86,
"change": 0.22
},
"mutagenici... | 0 | train | seen | O=C(O)c1cc(CN2CCC(c3ccc(F)cc3)CC2)c2ccccn2c1=O | bbbp+drd2+plogp |
mumoinstruct:train:0d3463f0c86cb919 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2c(c1)c(CC(=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized ... | <SMILES> COc1ccc2c(c1)c(CCN1CCOCC1)c(C)n2C(=O)c1ccc(Cl)cc1 </SMILES> | {"source_smiles": "COc1ccc2c(c1)c(CC(=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1", "properties": {"plogp": {"source": 0.97, "target": 2.32, "change": 1.35}, "qed": {"source": 0.72, "target": 0.63, "change": -0.09}, "drd2": {"source": 0.0, "target": 0.25, "change": 0.25}, "bbbp": {"source": 0.72, "target": 0.95, "change": 0.23}, "m... | bbbp+drd2+plogp | COc1ccc2c(c1)c(CC(=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1 | COc1ccc2c(c1)c(CCN1CCOCC1)c(C)n2C(=O)c1ccc(Cl)cc1 | {
"plogp": {
"source": 0.97,
"target": 2.32,
"change": 1.35
},
"qed": {
"source": 0.72,
"target": 0.63,
"change": -0.09
},
"drd2": {
"source": 0,
"target": 0.25,
"change": 0.25
},
"bbbp": {
"source": 0.72,
"target": 0.95,
"change": 0.23
},
"mutagenicity"... | 2 | train | seen | COc1ccc2c(c1)c(CCN1CCOCC1)c(C)n2C(=O)c1ccc(Cl)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:ecb8fe9b44bb30cd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)=CCc1cc(C(=O)Nc2cc3ccc(OC4OCCC(O)C4O)c(C)c3oc2=O)ccc1O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (... | <SMILES> CCCN(CCC)CCCOc1ccc2cc(NC(=O)c3ccc(O)c(CC=C(C)C)c3)c(=O)oc2c1C </SMILES> | {"source_smiles": "CC(C)=CCc1cc(C(=O)Nc2cc3ccc(OC4OCCC(O)C4O)c(C)c3oc2=O)ccc1O", "properties": {"plogp": {"source": -0.16, "target": 3.22, "change": 3.38}, "qed": {"source": 0.3, "target": 0.15, "change": -0.15}, "drd2": {"source": 0.0, "target": 0.23, "change": 0.23}, "bbbp": {"source": 0.1, "target": 0.58, "change": ... | bbbp+drd2+plogp | CC(C)=CCc1cc(C(=O)Nc2cc3ccc(OC4OCCC(O)C4O)c(C)c3oc2=O)ccc1O | CCCN(CCC)CCCOc1ccc2cc(NC(=O)c3ccc(O)c(CC=C(C)C)c3)c(=O)oc2c1C | {
"plogp": {
"source": -0.16,
"target": 3.22,
"change": 3.38
},
"qed": {
"source": 0.3,
"target": 0.15,
"change": -0.15
},
"drd2": {
"source": 0,
"target": 0.23,
"change": 0.23
},
"bbbp": {
"source": 0.1,
"target": 0.58,
"change": 0.48
},
"mutagenicity":... | 4 | train | seen | CCCN(CCC)CCCOc1ccc2cc(NC(=O)c3ccc(O)c(CC=C(C)C)c3)c(=O)oc2c1C | bbbp+drd2+plogp |
mumoinstruct:train:bed98cd81dc2295b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(-c3cc(C)n[nH]3)cc2F)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (p... | <SMILES> CCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(-c3ccccc3)cc2F)CC1 </SMILES> | {"source_smiles": "CCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(-c3cc(C)n[nH]3)cc2F)CC1", "properties": {"plogp": {"source": 1.43, "target": 2.61, "change": 1.18}, "qed": {"source": 0.59, "target": 0.5, "change": -0.09}, "drd2": {"source": 0.48, "target": 0.87, "change": 0.39}, "bbbp": {"source": 0.65, "target": 0.89, "change": ... | bbbp+drd2+plogp | CCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(-c3cc(C)n[nH]3)cc2F)CC1 | CCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(-c3ccccc3)cc2F)CC1 | {
"plogp": {
"source": 1.43,
"target": 2.61,
"change": 1.18
},
"qed": {
"source": 0.59,
"target": 0.5,
"change": -0.09
},
"drd2": {
"source": 0.48,
"target": 0.87,
"change": 0.39
},
"bbbp": {
"source": 0.65,
"target": 0.89,
"change": 0.24
},
"mutagenicit... | 0 | train | seen | CCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(-c3ccccc3)cc2F)CC1 | 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)N(C)CC3CCCN(C)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": 0.56, "change": 1.38}, "qed": {"source": 0.61, "target": 0.55, "change": -0.06}, "drd2": {"source": 0.01, "target": 0.27, "change": 0.26}, "bbbp": {"source": 0.44, "target": 0.87, "change": 0... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N(C)CC3CCCN(C)C3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.82,
"target": 0.56,
"change": 1.38
},
"qed": {
"source": 0.61,
"target": 0.55,
"change": -0.06
},
"drd2": {
"source": 0.01,
"target": 0.27,
"change": 0.26
},
"bbbp": {
"source": 0.44,
"target": 0.87,
"change": 0.43
},
"mutagenic... | 2 | train | seen | CCc1ncnc(-c2ccc(C(=O)N(C)CC3CCCN(C)C3)c(F)c2)c1C#Cc1ccc(N)nc1 | 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]cc(-c5ccccc5)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": -25.74, "change": 2.73}, "qed": {"source": 0.3, "target": 0.57, "change": 0.27}, "drd2": {"source": 0.04, "target": 0.95, "change": 0.91}, "bbbp": {"source": 0.... | bbbp+drd2+plogp | CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1c4[nH]cc(-c5ccccc5)c4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -28.47,
"target": -25.74,
"change": 2.73
},
"qed": {
"source": 0.3,
"target": 0.57,
"change": 0.27
},
"drd2": {
"source": 0.04,
"target": 0.95,
"change": 0.91
},
"bbbp": {
"source": 0.64,
"target": 0.94,
"change": 0.3
},
"mutagenic... | 2 | train | seen | Oc1ccc2c3c1OC1c4[nH]cc(-c5ccccc5)c4CC4(O)C(C2)N(CC2CC2)CCC314 | bbbp+drd2+plogp |
mumoinstruct:train:ae54a70a00a2d136 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1N </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP... | <SMILES> CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 </SMILES> | {"source_smiles": "NC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1N", "properties": {"plogp": {"source": -1.56, "target": 0.9, "change": 2.46}, "qed": {"source": 0.75, "target": 0.91, "change": 0.16}, "drd2": {"source": 0.03, "target": 0.24, "change": 0.21}, "bbbp": {"source": 0.3, "target": 0.55, "change": 0.25}, "mutage... | bbbp+drd2+plogp | NC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1N | CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | {
"plogp": {
"source": -1.56,
"target": 0.9,
"change": 2.46
},
"qed": {
"source": 0.75,
"target": 0.91,
"change": 0.16
},
"drd2": {
"source": 0.03,
"target": 0.24,
"change": 0.21
},
"bbbp": {
"source": 0.3,
"target": 0.55,
"change": 0.25
},
"mutagenicity... | 2 | train | seen | CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:18a855dece53d4f2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCc1ccccc1)C(=O)NCC(c1ccco1)N1CCN(c2ccccc2F)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalize... | <SMILES> O=C(NCC(c1ccco1)N1CCN(c2ccccc2F)CC1)c1ccc(C(F)(F)F)cc1 </SMILES> | {"source_smiles": "O=C(NCc1ccccc1)C(=O)NCC(c1ccco1)N1CCN(c2ccccc2F)CC1", "properties": {"plogp": {"source": 0.78, "target": 2.17, "change": 1.39}, "qed": {"source": 0.54, "target": 0.54, "change": 0.0}, "drd2": {"source": 0.0, "target": 0.21, "change": 0.21}, "bbbp": {"source": 0.68, "target": 0.89, "change": 0.21}, "m... | bbbp+drd2+plogp | O=C(NCc1ccccc1)C(=O)NCC(c1ccco1)N1CCN(c2ccccc2F)CC1 | O=C(NCC(c1ccco1)N1CCN(c2ccccc2F)CC1)c1ccc(C(F)(F)F)cc1 | {
"plogp": {
"source": 0.78,
"target": 2.17,
"change": 1.39
},
"qed": {
"source": 0.54,
"target": 0.54,
"change": 0
},
"drd2": {
"source": 0,
"target": 0.21,
"change": 0.21
},
"bbbp": {
"source": 0.68,
"target": 0.89,
"change": 0.21
},
"mutagenicity": {
... | 4 | train | seen | O=C(NCC(c1ccco1)N1CCN(c2ccccc2F)CC1)c1ccc(C(F)(F)F)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:22c413cfcea2f0d2 | 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(Cc4cscn4)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": 2.16, "change": 1.53}, "qed": {"source": 0.37, "target": 0.26, "change": -0.11}, "drd2": {"source": 0.06, "target": 0.41, "change": 0.35}, "bbbp": {"source": 0.39, "target": 0.7, "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(Cc4cscn4)c4ccccc43)CC2)C(C)C)c1 | {
"plogp": {
"source": 0.63,
"target": 2.16,
"change": 1.53
},
"qed": {
"source": 0.37,
"target": 0.26,
"change": -0.11
},
"drd2": {
"source": 0.06,
"target": 0.41,
"change": 0.35
},
"bbbp": {
"source": 0.39,
"target": 0.7,
"change": 0.31
},
"mutagenicit... | 2 | train | seen | COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4cscn4)c4ccccc43)CC2)C(C)C)c1 | bbbp+drd2+plogp |
mumoinstruct:train:5aff58351bc1b12d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)C=CC(=O)O)CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (p... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Cl)o4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)C=CC(=O)O)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -1.1, "target": 0.47, "change": 1.57}, "qed": {"source": 0.63, "target": 0.73, "change": 0.1}, "drd2": {"source": 0.0, "target": 0.51, "change": 0.51}, "bbbp": {"source": 0.46, "target": 0.66, "change": 0.... | bbbp+drd2+plogp | CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)C=CC(=O)O)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Cl)o4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.1,
"target": 0.47,
"change": 1.57
},
"qed": {
"source": 0.63,
"target": 0.73,
"change": 0.1
},
"drd2": {
"source": 0,
"target": 0.51,
"change": 0.51
},
"bbbp": {
"source": 0.46,
"target": 0.66,
"change": 0.2
},
"mutagenicity": {... | 2 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Cl)o4)CC3)c(F)c2)C(=O)O1 | bbbp+drd2+plogp |
mumoinstruct:train:5b428977776310a8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(C1CC(N2CCN(c3ncc(OS(=O)(=O)O)cn3)CC2)CN1)N1CCC(F)(F)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (p... | <SMILES> O=C(C1CC(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)CN1)N1CCC(F)(F)C1 </SMILES> | {"source_smiles": "O=C(C1CC(N2CCN(c3ncc(OS(=O)(=O)O)cn3)CC2)CN1)N1CCC(F)(F)C1", "properties": {"plogp": {"source": -2.96, "target": -0.94, "change": 2.02}, "qed": {"source": 0.55, "target": 0.74, "change": 0.19}, "drd2": {"source": 0.14, "target": 0.5, "change": 0.36}, "bbbp": {"source": 0.59, "target": 0.85, "change":... | bbbp+drd2+plogp | O=C(C1CC(N2CCN(c3ncc(OS(=O)(=O)O)cn3)CC2)CN1)N1CCC(F)(F)C1 | O=C(C1CC(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)CN1)N1CCC(F)(F)C1 | {
"plogp": {
"source": -2.96,
"target": -0.94,
"change": 2.02
},
"qed": {
"source": 0.55,
"target": 0.74,
"change": 0.19
},
"drd2": {
"source": 0.14,
"target": 0.5,
"change": 0.36
},
"bbbp": {
"source": 0.59,
"target": 0.85,
"change": 0.26
},
"mutagenici... | 4 | train | seen | O=C(C1CC(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)CN1)N1CCC(F)(F)C1 | 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)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CC4(CNC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.55, "target": 0.84, "change": 1.39}, "qed": {"source": 0.6, "target": 0.55, "change": -0.05}, "drd2": {"source": 0.06, "target": 0.46, "change": 0.4}, "bbbp": {"source": 0.43, "target": 0.76, "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)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.55,
"target": 0.84,
"change": 1.39
},
"qed": {
"source": 0.6,
"target": 0.55,
"change": -0.05
},
"drd2": {
"source": 0.06,
"target": 0.46,
"change": 0.4
},
"bbbp": {
"source": 0.43,
"target": 0.76,
"change": 0.33
},
"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:3380f21ccd6dae3a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CCOC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient ... | <SMILES> CCN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1 </SMILES> | {"source_smiles": "O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CCOC2)CC1", "properties": {"plogp": {"source": -0.08, "target": 1.07, "change": 1.15}, "qed": {"source": 0.64, "target": 0.74, "change": 0.1}, "drd2": {"source": 0.01, "target": 0.22, "change": 0.21}, "bbbp": {"source": 0.57, "target": 0.88, "change"... | bbbp+drd2+plogp | O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CCOC2)CC1 | CCN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1 | {
"plogp": {
"source": -0.08,
"target": 1.07,
"change": 1.15
},
"qed": {
"source": 0.64,
"target": 0.74,
"change": 0.1
},
"drd2": {
"source": 0.01,
"target": 0.22,
"change": 0.21
},
"bbbp": {
"source": 0.57,
"target": 0.88,
"change": 0.31
},
"mutagenicit... | 2 | train | seen | CCN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:4ef8fc00faed426e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)c1c(F)cccc1-c1ccc(CNc2ccc(C(=O)N3CCN(S(C)(=O)=O)CC3)cn2)c(F)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coe... | <SMILES> COC(=O)c1c(F)cccc1-c1ccc(CNc2ccc(C(=O)N3CCN(CC4CC4)CC3)cn2)c(F)c1 </SMILES> | {"source_smiles": "COC(=O)c1c(F)cccc1-c1ccc(CNc2ccc(C(=O)N3CCN(S(C)(=O)=O)CC3)cn2)c(F)c1", "properties": {"plogp": {"source": 1.23, "target": 2.26, "change": 1.03}, "qed": {"source": 0.46, "target": 0.44, "change": -0.02}, "drd2": {"source": 0.0, "target": 0.3, "change": 0.3}, "bbbp": {"source": 0.59, "target": 0.92, "... | bbbp+drd2+plogp | COC(=O)c1c(F)cccc1-c1ccc(CNc2ccc(C(=O)N3CCN(S(C)(=O)=O)CC3)cn2)c(F)c1 | COC(=O)c1c(F)cccc1-c1ccc(CNc2ccc(C(=O)N3CCN(CC4CC4)CC3)cn2)c(F)c1 | {
"plogp": {
"source": 1.23,
"target": 2.26,
"change": 1.03
},
"qed": {
"source": 0.46,
"target": 0.44,
"change": -0.02
},
"drd2": {
"source": 0,
"target": 0.3,
"change": 0.3
},
"bbbp": {
"source": 0.59,
"target": 0.92,
"change": 0.33
},
"mutagenicity": ... | 4 | train | seen | COC(=O)c1c(F)cccc1-c1ccc(CNc2ccc(C(=O)N3CCN(CC4CC4)CC3)cn2)c(F)c1 | bbbp+drd2+plogp |
mumoinstruct:train:e6c2e31584feadd3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc([N+](=O)[O-])[nH]4)CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coe... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc([N+](=O)[O-])[nH]4)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -0.56, "target": 0.58, "change": 1.14}, "qed": {"source": 0.48, "target": 0.66, "change": 0.18}, "drd2": {"source": 0.04, "target": 0.51, "change": 0.47}, "bbbp": {"source": 0.4, "target": 0.71,... | bbbp+drd2+plogp | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc([N+](=O)[O-])[nH]4)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -0.56,
"target": 0.58,
"change": 1.14
},
"qed": {
"source": 0.48,
"target": 0.66,
"change": 0.18
},
"drd2": {
"source": 0.04,
"target": 0.51,
"change": 0.47
},
"bbbp": {
"source": 0.4,
"target": 0.71,
"change": 0.31
},
"mutagenicit... | 5 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 | bbbp+drd2+plogp |
mumoinstruct:train:f3ac249762de79dd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(O)c4OC2C(OC2OC(C(=O)O)CC(O)C2O)C=CC3C1C5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pen... | <SMILES> CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(O)c4OC2C(OC2OC(C(=O)O)CC(O)C2O)C=CC3C1C5", "properties": {"plogp": {"source": -29.46, "target": -27.85, "change": 1.61}, "qed": {"source": 0.48, "target": 0.7, "change": 0.22}, "drd2": {"source": 0.03, "target": 0.62, "change": 0.59}, "bbbp": {"source": 0.59, "target": 0.96, "change":... | bbbp+drd2+plogp | CN1CCC23c4c5ccc(O)c4OC2C(OC2OC(C(=O)O)CC(O)C2O)C=CC3C1C5 | CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5 | {
"plogp": {
"source": -29.46,
"target": -27.85,
"change": 1.61
},
"qed": {
"source": 0.48,
"target": 0.7,
"change": 0.22
},
"drd2": {
"source": 0.03,
"target": 0.62,
"change": 0.59
},
"bbbp": {
"source": 0.59,
"target": 0.96,
"change": 0.37
},
"mutageni... | 4 | train | seen | CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5 | bbbp+drd2+plogp |
mumoinstruct:train:b991f3598d1d599c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCNCC(CO)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penaliz... | <SMILES> Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCCN(CCN)CC1 </SMILES> | {"source_smiles": "Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCNCC(CO)C1", "properties": {"plogp": {"source": -4.4, "target": -3.37, "change": 1.03}, "qed": {"source": 0.45, "target": 0.5, "change": 0.05}, "drd2": {"source": 0.02, "target": 0.33, "change": 0.31}, "bbbp": {"source": 0.4, "target": 0.69, "change": 0.29}, ... | bbbp+drd2+plogp | Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCNCC(CO)C1 | Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCCN(CCN)CC1 | {
"plogp": {
"source": -4.4,
"target": -3.37,
"change": 1.03
},
"qed": {
"source": 0.45,
"target": 0.5,
"change": 0.05
},
"drd2": {
"source": 0.02,
"target": 0.33,
"change": 0.31
},
"bbbp": {
"source": 0.4,
"target": 0.69,
"change": 0.29
},
"mutagenicity... | 0 | train | seen | Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCCN(CCN)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:420cc871b3f0cb56 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-wate... | <SMILES> Oc1ccc2c3c1OC1c4c(c5cccc6c5n4CC6)CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4", "properties": {"plogp": {"source": -28.81, "target": -26.23, "change": 2.58}, "qed": {"source": 0.26, "target": 0.64, "change": 0.38}, "drd2": {"source": 0.04, "target": 0.87, "change": 0.83}, "bbbp": {"source": 0.... | bbbp+drd2+plogp | Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 | Oc1ccc2c3c1OC1c4c(c5cccc6c5n4CC6)CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -28.81,
"target": -26.23,
"change": 2.58
},
"qed": {
"source": 0.26,
"target": 0.64,
"change": 0.38
},
"drd2": {
"source": 0.04,
"target": 0.87,
"change": 0.83
},
"bbbp": {
"source": 0.57,
"target": 0.98,
"change": 0.41
},
"mutagen... | 1 | train | seen | Oc1ccc2c3c1OC1c4c(c5cccc6c5n4CC6)CC4(O)C(C2)N(CC2CC2)CCC314 | bbbp+drd2+plogp |
mumoinstruct:train:079267aee5658051 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(O)c4OC2C(OC2OC(CO)C(O)C(O)C2O)CCC3C1C5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penal... | <SMILES> CN1CCC23c4c5ccc(O)c4OC2C(OS(=O)(=O)O)CCC3C1C5 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(O)c4OC2C(OC2OC(CO)C(O)C(O)C2O)CCC3C1C5", "properties": {"plogp": {"source": -29.83, "target": -27.86, "change": 1.97}, "qed": {"source": 0.4, "target": 0.76, "change": 0.36}, "drd2": {"source": 0.04, "target": 0.3, "change": 0.26}, "bbbp": {"source": 0.57, "target": 0.96, "change": 0.... | bbbp+drd2+plogp | CN1CCC23c4c5ccc(O)c4OC2C(OC2OC(CO)C(O)C(O)C2O)CCC3C1C5 | CN1CCC23c4c5ccc(O)c4OC2C(OS(=O)(=O)O)CCC3C1C5 | {
"plogp": {
"source": -29.83,
"target": -27.86,
"change": 1.97
},
"qed": {
"source": 0.4,
"target": 0.76,
"change": 0.36
},
"drd2": {
"source": 0.04,
"target": 0.3,
"change": 0.26
},
"bbbp": {
"source": 0.57,
"target": 0.96,
"change": 0.39
},
"mutagenic... | 4 | train | seen | CN1CCC23c4c5ccc(O)c4OC2C(OS(=O)(=O)O)CCC3C1C5 | bbbp+drd2+plogp |
mumoinstruct:train:03f375d60c0193f3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#CC=C1c2ccccc2N=C(N2CC[N+]([O-])(CCO)CC2)c2ccccc21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalize... | <SMILES> CCN1CCN(C2=Nc3ccccc3C(=CC#N)c3ccccc32)CC1 </SMILES> | {"source_smiles": "N#CC=C1c2ccccc2N=C(N2CC[N+]([O-])(CCO)CC2)c2ccccc21", "properties": {"plogp": {"source": -3.41, "target": -1.84, "change": 1.57}, "qed": {"source": 0.5, "target": 0.74, "change": 0.24}, "drd2": {"source": 0.03, "target": 0.71, "change": 0.68}, "bbbp": {"source": 0.4, "target": 0.99, "change": 0.59}, ... | bbbp+drd2+plogp | N#CC=C1c2ccccc2N=C(N2CC[N+]([O-])(CCO)CC2)c2ccccc21 | CCN1CCN(C2=Nc3ccccc3C(=CC#N)c3ccccc32)CC1 | {
"plogp": {
"source": -3.41,
"target": -1.84,
"change": 1.57
},
"qed": {
"source": 0.5,
"target": 0.74,
"change": 0.24
},
"drd2": {
"source": 0.03,
"target": 0.71,
"change": 0.68
},
"bbbp": {
"source": 0.4,
"target": 0.99,
"change": 0.59
},
"mutagenicit... | 2 | train | seen | CCN1CCN(C2=Nc3ccccc3C(=CC#N)c3ccccc32)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:a2a3684cc6a1b8b6 | 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)NC3CCN(C)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": 0.85, "change": 1.11}, "qed": {"source": 0.53, "target": 0.58, "change": 0.05}, "drd2": {"source": 0.2, "target": 0.42, "change": 0.22}, "bbbp": {"source": 0.39, "target": 0.63, "change... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CCN(C(C)CO)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)NC3CCN(C)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.26,
"target": 0.85,
"change": 1.11
},
"qed": {
"source": 0.53,
"target": 0.58,
"change": 0.05
},
"drd2": {
"source": 0.2,
"target": 0.42,
"change": 0.22
},
"bbbp": {
"source": 0.39,
"target": 0.63,
"change": 0.24
},
"mutagenicit... | 2 | train | seen | CCc1ncnc(-c2ccc(C(=O)NC3CCN(C)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:83129c5735290f74 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1Nc1ccc(N2CCNCC2)nc1)C1CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffic... | <SMILES> O=C(c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1Nc1ccc(CN2CCC(F)(F)C2)cc1)C1CC1 </SMILES> | {"source_smiles": "O=C(c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1Nc1ccc(N2CCNCC2)nc1)C1CC1", "properties": {"plogp": {"source": 2.99, "target": 4.34, "change": 1.35}, "qed": {"source": 0.26, "target": 0.22, "change": -0.04}, "drd2": {"source": 0.05, "target": 0.28, "change": 0.23}, "bbbp": {"source": 0.33, "target": 0.72, "c... | bbbp+drd2+plogp | O=C(c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1Nc1ccc(N2CCNCC2)nc1)C1CC1 | O=C(c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1Nc1ccc(CN2CCC(F)(F)C2)cc1)C1CC1 | {
"plogp": {
"source": 2.99,
"target": 4.34,
"change": 1.35
},
"qed": {
"source": 0.26,
"target": 0.22,
"change": -0.04
},
"drd2": {
"source": 0.05,
"target": 0.28,
"change": 0.23
},
"bbbp": {
"source": 0.33,
"target": 0.72,
"change": 0.39
},
"mutagenici... | 0 | train | seen | O=C(c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1Nc1ccc(CN2CCC(F)(F)C2)cc1)C1CC1 | bbbp+drd2+plogp |
mumoinstruct:train:deab57575bf0e05d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C(=O)NCc1ccc(C(F)(F)F)nc1SCCC(=O)O)c1ccc(NS(C)(=O)=O)c(F)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficien... | <SMILES> CC1CCN(CCCSc2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)CC1 </SMILES> | {"source_smiles": "CC(C(=O)NCc1ccc(C(F)(F)F)nc1SCCC(=O)O)c1ccc(NS(C)(=O)=O)c(F)c1", "properties": {"plogp": {"source": 0.77, "target": 1.78, "change": 1.01}, "qed": {"source": 0.32, "target": 0.21, "change": -0.11}, "drd2": {"source": 0.0, "target": 0.49, "change": 0.49}, "bbbp": {"source": 0.35, "target": 0.72, "chang... | bbbp+drd2+plogp | CC(C(=O)NCc1ccc(C(F)(F)F)nc1SCCC(=O)O)c1ccc(NS(C)(=O)=O)c(F)c1 | CC1CCN(CCCSc2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)CC1 | {
"plogp": {
"source": 0.77,
"target": 1.78,
"change": 1.01
},
"qed": {
"source": 0.32,
"target": 0.21,
"change": -0.11
},
"drd2": {
"source": 0,
"target": 0.49,
"change": 0.49
},
"bbbp": {
"source": 0.35,
"target": 0.72,
"change": 0.37
},
"mutagenicity"... | 0 | train | seen | CC1CCN(CCCSc2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:ec400c506927d5a0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCCc1cc(C(=O)N2CCN(C3CCCC3O)CC2)[nH]n1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your ... | <SMILES> CCCc1cc(C(=O)N2CCN(C3CCCC3c3nc4ccccc4s3)CC2)[nH]n1 </SMILES> | {"source_smiles": "CCCc1cc(C(=O)N2CCN(C3CCCC3O)CC2)[nH]n1", "properties": {"plogp": {"source": -1.12, "target": 0.84, "change": 1.96}, "qed": {"source": 0.87, "target": 0.67, "change": -0.2}, "drd2": {"source": 0.06, "target": 0.45, "change": 0.39}, "bbbp": {"source": 0.68, "target": 0.91, "change": 0.23}, "mutagenicit... | bbbp+drd2+plogp | CCCc1cc(C(=O)N2CCN(C3CCCC3O)CC2)[nH]n1 | CCCc1cc(C(=O)N2CCN(C3CCCC3c3nc4ccccc4s3)CC2)[nH]n1 | {
"plogp": {
"source": -1.12,
"target": 0.84,
"change": 1.96
},
"qed": {
"source": 0.87,
"target": 0.67,
"change": -0.2
},
"drd2": {
"source": 0.06,
"target": 0.45,
"change": 0.39
},
"bbbp": {
"source": 0.68,
"target": 0.91,
"change": 0.23
},
"mutagenici... | 1 | train | seen | CCCc1cc(C(=O)N2CCN(C3CCCC3c3nc4ccccc4s3)CC2)[nH]n1 | bbbp+drd2+plogp |
mumoinstruct:train:f239617be56e1e80 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1COc2c(N3CCC(O)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized lo... | <SMILES> CC1COc2c(N3CCN(CC(=O)c4ccc(Br)cc4)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 </SMILES> | {"source_smiles": "CC1COc2c(N3CCC(O)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23", "properties": {"plogp": {"source": -1.09, "target": 0.82, "change": 1.91}, "qed": {"source": 0.85, "target": 0.49, "change": -0.36}, "drd2": {"source": 0.01, "target": 0.28, "change": 0.27}, "bbbp": {"source": 0.19, "target": 0.4, "change": 0.21}, "mu... | bbbp+drd2+plogp | CC1COc2c(N3CCC(O)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23 | CC1COc2c(N3CCN(CC(=O)c4ccc(Br)cc4)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 | {
"plogp": {
"source": -1.09,
"target": 0.82,
"change": 1.91
},
"qed": {
"source": 0.85,
"target": 0.49,
"change": -0.36
},
"drd2": {
"source": 0.01,
"target": 0.28,
"change": 0.27
},
"bbbp": {
"source": 0.19,
"target": 0.4,
"change": 0.21
},
"mutagenici... | 5 | train | seen | CC1COc2c(N3CCN(CC(=O)c4ccc(Br)cc4)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 | bbbp+drd2+plogp |
mumoinstruct:train:35bc569012905553 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)C=Cc4ccc(CO)o4)CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficie... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)C=Cc4ccc(CO)o4)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -0.5, "target": 0.58, "change": 1.08}, "qed": {"source": 0.57, "target": 0.66, "change": 0.09}, "drd2": {"source": 0.0, "target": 0.51, "change": 0.51}, "bbbp": {"source": 0.17, "target": 0.71, "chang... | bbbp+drd2+plogp | CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)C=Cc4ccc(CO)o4)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -0.5,
"target": 0.58,
"change": 1.08
},
"qed": {
"source": 0.57,
"target": 0.66,
"change": 0.09
},
"drd2": {
"source": 0,
"target": 0.51,
"change": 0.51
},
"bbbp": {
"source": 0.17,
"target": 0.71,
"change": 0.54
},
"mutagenicity":... | 4 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 | bbbp+drd2+plogp |
mumoinstruct:train:69a68e8f54e7b933 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OC1CCN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your ... | <SMILES> c1ccc(CCNCC2CCN(CCc3c[nH]c4ccc(-n5cnnc5)cc34)C2)cc1 </SMILES> | {"source_smiles": "OC1CCN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1", "properties": {"plogp": {"source": -0.59, "target": 0.92, "change": 1.51}, "qed": {"source": 0.76, "target": 0.41, "change": -0.35}, "drd2": {"source": 0.18, "target": 0.91, "change": 0.73}, "bbbp": {"source": 0.52, "target": 0.87, "change": 0.35}, "mutagenici... | bbbp+drd2+plogp | OC1CCN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1 | c1ccc(CCNCC2CCN(CCc3c[nH]c4ccc(-n5cnnc5)cc34)C2)cc1 | {
"plogp": {
"source": -0.59,
"target": 0.92,
"change": 1.51
},
"qed": {
"source": 0.76,
"target": 0.41,
"change": -0.35
},
"drd2": {
"source": 0.18,
"target": 0.91,
"change": 0.73
},
"bbbp": {
"source": 0.52,
"target": 0.87,
"change": 0.35
},
"mutagenic... | 4 | train | seen | c1ccc(CCNCC2CCN(CCc3c[nH]c4ccc(-n5cnnc5)cc34)C2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:56a6d3dc5d9657c1 | 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(C4CCC4)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": 1.15, "change": 1.52}, "qed": {"source": 0.42, "target": 0.57, "change": 0.15}, "drd2": {"source": 0.1, "target": 0.46, "change": 0.36}, "bbbp": {"source": 0.54, "target": 0.84, ... | 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(C4CCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.37,
"target": 1.15,
"change": 1.52
},
"qed": {
"source": 0.42,
"target": 0.57,
"change": 0.15
},
"drd2": {
"source": 0.1,
"target": 0.46,
"change": 0.36
},
"bbbp": {
"source": 0.54,
"target": 0.84,
"change": 0.3
},
"mutagenicity... | 5 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:0ec76c4da0b40c8d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC(=C(c1ccc(O)cc1)c1ccc(OCC[NH3+])cc1)c1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized lo... | <SMILES> CCC(=C(c1ccc(O)cc1)c1ccc(OCCN(CC)CC)cc1)c1ccccc1 </SMILES> | {"source_smiles": "CCC(=C(c1ccc(O)cc1)c1ccc(OCC[NH3+])cc1)c1ccccc1", "properties": {"plogp": {"source": 2.16, "target": 3.98, "change": 1.82}, "qed": {"source": 0.61, "target": 0.38, "change": -0.23}, "drd2": {"source": 0.01, "target": 0.22, "change": 0.21}, "bbbp": {"source": 0.05, "target": 0.42, "change": 0.37}, "mu... | bbbp+drd2+plogp | CCC(=C(c1ccc(O)cc1)c1ccc(OCC[NH3+])cc1)c1ccccc1 | CCC(=C(c1ccc(O)cc1)c1ccc(OCCN(CC)CC)cc1)c1ccccc1 | {
"plogp": {
"source": 2.16,
"target": 3.98,
"change": 1.82
},
"qed": {
"source": 0.61,
"target": 0.38,
"change": -0.23
},
"drd2": {
"source": 0.01,
"target": 0.22,
"change": 0.21
},
"bbbp": {
"source": 0.05,
"target": 0.42,
"change": 0.37
},
"mutagenici... | 2 | train | seen | CCC(=C(c1ccc(O)cc1)c1ccc(OCCN(CC)CC)cc1)c1ccccc1 | bbbp+drd2+plogp |
mumoinstruct:train:3e31a8a776ca9be7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(OCC2CNCCC2c2ccc(F)cc2)ccc1OC1OC(C(=O)O)C(O)C(O)C1O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pe... | <SMILES> COc1cc(OCC2CNCCC2c2ccc(F)cc2)ccc1O </SMILES> | {"source_smiles": "COc1cc(OCC2CNCCC2c2ccc(F)cc2)ccc1OC1OC(C(=O)O)C(O)C(O)C1O", "properties": {"plogp": {"source": -2.14, "target": 0.92, "change": 3.06}, "qed": {"source": 0.35, "target": 0.88, "change": 0.53}, "drd2": {"source": 0.04, "target": 0.67, "change": 0.63}, "bbbp": {"source": 0.37, "target": 0.93, "change": ... | bbbp+drd2+plogp | COc1cc(OCC2CNCCC2c2ccc(F)cc2)ccc1OC1OC(C(=O)O)C(O)C(O)C1O | COc1cc(OCC2CNCCC2c2ccc(F)cc2)ccc1O | {
"plogp": {
"source": -2.14,
"target": 0.92,
"change": 3.06
},
"qed": {
"source": 0.35,
"target": 0.88,
"change": 0.53
},
"drd2": {
"source": 0.04,
"target": 0.67,
"change": 0.63
},
"bbbp": {
"source": 0.37,
"target": 0.93,
"change": 0.56
},
"mutagenici... | 5 | train | seen | COc1cc(OCC2CNCCC2c2ccc(F)cc2)ccc1O | bbbp+drd2+plogp |
mumoinstruct:train:f4b164e5af3a23b0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2c3c([nH]c2c1)C(CO)N(C(C)=O)CC31CCN(C(=O)CN2CCOCC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient... | <SMILES> COc1ccc2c3c([nH]c2c1)C(CO)N(C(C)=O)CC31CCN(Cc2ccccc2Cl)CC1 </SMILES> | {"source_smiles": "COc1ccc2c3c([nH]c2c1)C(CO)N(C(C)=O)CC31CCN(C(=O)CN2CCOCC2)CC1", "properties": {"plogp": {"source": -1.48, "target": 0.77, "change": 2.25}, "qed": {"source": 0.7, "target": 0.6, "change": -0.1}, "drd2": {"source": 0.05, "target": 0.33, "change": 0.28}, "bbbp": {"source": 0.45, "target": 0.73, "change"... | bbbp+drd2+plogp | COc1ccc2c3c([nH]c2c1)C(CO)N(C(C)=O)CC31CCN(C(=O)CN2CCOCC2)CC1 | COc1ccc2c3c([nH]c2c1)C(CO)N(C(C)=O)CC31CCN(Cc2ccccc2Cl)CC1 | {
"plogp": {
"source": -1.48,
"target": 0.77,
"change": 2.25
},
"qed": {
"source": 0.7,
"target": 0.6,
"change": -0.1
},
"drd2": {
"source": 0.05,
"target": 0.33,
"change": 0.28
},
"bbbp": {
"source": 0.45,
"target": 0.73,
"change": 0.28
},
"mutagenicity... | 0 | train | seen | COc1ccc2c3c([nH]c2c1)C(CO)N(C(C)=O)CC31CCN(Cc2ccccc2Cl)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:6fd234fd8d722766 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pena... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CCN(C)C)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.82, "target": 0.45, "change": 1.27}, "qed": {"source": 0.61, "target": 0.52, "change": -0.09}, "drd2": {"source": 0.01, "target": 0.45, "change": 0.44}, "bbbp": {"source": 0.44, "target": 0.66, "change": 0... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(CCN(C)C)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.82,
"target": 0.45,
"change": 1.27
},
"qed": {
"source": 0.61,
"target": 0.52,
"change": -0.09
},
"drd2": {
"source": 0.01,
"target": 0.45,
"change": 0.44
},
"bbbp": {
"source": 0.44,
"target": 0.66,
"change": 0.22
},
"mutagenic... | 5 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(CCN(C)C)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:462a7a3f84611eaa | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)CC(NC(=O)c1ccncc1)C(=O)NC1CCN(Cc2ccc(OCCCN(C)C)cc2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (p... | <SMILES> CN(C)CCCOc1ccc(CN2CCC(NC(=O)c3ccc(-c4ccccc4)cc3)C2)cc1 </SMILES> | {"source_smiles": "CC(C)CC(NC(=O)c1ccncc1)C(=O)NC1CCN(Cc2ccc(OCCCN(C)C)cc2)C1", "properties": {"plogp": {"source": 0.49, "target": 2.42, "change": 1.93}, "qed": {"source": 0.42, "target": 0.45, "change": 0.03}, "drd2": {"source": 0.08, "target": 0.91, "change": 0.83}, "bbbp": {"source": 0.36, "target": 0.74, "change": ... | bbbp+drd2+plogp | CC(C)CC(NC(=O)c1ccncc1)C(=O)NC1CCN(Cc2ccc(OCCCN(C)C)cc2)C1 | CN(C)CCCOc1ccc(CN2CCC(NC(=O)c3ccc(-c4ccccc4)cc3)C2)cc1 | {
"plogp": {
"source": 0.49,
"target": 2.42,
"change": 1.93
},
"qed": {
"source": 0.42,
"target": 0.45,
"change": 0.03
},
"drd2": {
"source": 0.08,
"target": 0.91,
"change": 0.83
},
"bbbp": {
"source": 0.36,
"target": 0.74,
"change": 0.38
},
"mutagenicit... | 5 | train | seen | CN(C)CCCOc1ccc(CN2CCC(NC(=O)c3ccc(-c4ccccc4)cc3)C2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:07954c4c0caf566e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C(=O)Cc1ccc(NS(C)(=O)=O)cc1)C(CN1CCC(O)C1)c1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penali... | <SMILES> CN(C(=O)CNc1ccc(Cl)c(Cl)c1)C(CN1CCC(O)C1)c1ccccc1 </SMILES> | {"source_smiles": "CN(C(=O)Cc1ccc(NS(C)(=O)=O)cc1)C(CN1CCC(O)C1)c1ccccc1", "properties": {"plogp": {"source": -0.21, "target": 1.05, "change": 1.26}, "qed": {"source": 0.67, "target": 0.72, "change": 0.05}, "drd2": {"source": 0.0, "target": 0.39, "change": 0.39}, "bbbp": {"source": 0.45, "target": 0.8, "change": 0.35},... | bbbp+drd2+plogp | CN(C(=O)Cc1ccc(NS(C)(=O)=O)cc1)C(CN1CCC(O)C1)c1ccccc1 | CN(C(=O)CNc1ccc(Cl)c(Cl)c1)C(CN1CCC(O)C1)c1ccccc1 | {
"plogp": {
"source": -0.21,
"target": 1.05,
"change": 1.26
},
"qed": {
"source": 0.67,
"target": 0.72,
"change": 0.05
},
"drd2": {
"source": 0,
"target": 0.39,
"change": 0.39
},
"bbbp": {
"source": 0.45,
"target": 0.8,
"change": 0.35
},
"mutagenicity":... | 5 | train | seen | CN(C(=O)CNc1ccc(Cl)c(Cl)c1)C(CN1CCC(O)C1)c1ccccc1 | bbbp+drd2+plogp |
mumoinstruct:train:3d17c94ba4d2d863 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)N1CCN(S(C)(=O)=O)C(CN2CCC(c3cc(-c4ccncc4)c(-c4ccc(F)cc4)[nH]3)CC2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water part... | <SMILES> CCN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1 </SMILES> | {"source_smiles": "CS(=O)(=O)N1CCN(S(C)(=O)=O)C(CN2CCC(c3cc(-c4ccncc4)c(-c4ccc(F)cc4)[nH]3)CC2)C1", "properties": {"plogp": {"source": 0.06, "target": 2.79, "change": 2.73}, "qed": {"source": 0.46, "target": 0.71, "change": 0.25}, "drd2": {"source": 0.42, "target": 0.95, "change": 0.53}, "bbbp": {"source": 0.7, "target... | bbbp+drd2+plogp | CS(=O)(=O)N1CCN(S(C)(=O)=O)C(CN2CCC(c3cc(-c4ccncc4)c(-c4ccc(F)cc4)[nH]3)CC2)C1 | CCN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1 | {
"plogp": {
"source": 0.06,
"target": 2.79,
"change": 2.73
},
"qed": {
"source": 0.46,
"target": 0.71,
"change": 0.25
},
"drd2": {
"source": 0.42,
"target": 0.95,
"change": 0.53
},
"bbbp": {
"source": 0.7,
"target": 0.97,
"change": 0.27
},
"mutagenicity... | 0 | train | seen | CCN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:17404bc399b8e232 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1Cn2cc(C(=O)O)c(=O)c3cc(F)c(N4CCCNCC4)c(c32)S1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized l... | <SMILES> CC1Cn2cc(C(=O)O)c(=O)c3cc(F)c(N4CCN(Cc5cccc(F)c5)CC4)c(c32)S1 </SMILES> | {"source_smiles": "CC1Cn2cc(C(=O)O)c(=O)c3cc(F)c(N4CCCNCC4)c(c32)S1", "properties": {"plogp": {"source": -4.09, "target": 0.81, "change": 4.9}, "qed": {"source": 0.84, "target": 0.62, "change": -0.22}, "drd2": {"source": 0.08, "target": 0.7, "change": 0.62}, "bbbp": {"source": 0.13, "target": 0.34, "change": 0.21}, "mu... | bbbp+drd2+plogp | CC1Cn2cc(C(=O)O)c(=O)c3cc(F)c(N4CCCNCC4)c(c32)S1 | CC1Cn2cc(C(=O)O)c(=O)c3cc(F)c(N4CCN(Cc5cccc(F)c5)CC4)c(c32)S1 | {
"plogp": {
"source": -4.09,
"target": 0.81,
"change": 4.9
},
"qed": {
"source": 0.84,
"target": 0.62,
"change": -0.22
},
"drd2": {
"source": 0.08,
"target": 0.7,
"change": 0.62
},
"bbbp": {
"source": 0.13,
"target": 0.34,
"change": 0.21
},
"mutagenicit... | 4 | train | seen | CC1Cn2cc(C(=O)O)c(=O)c3cc(F)c(N4CCN(Cc5cccc(F)c5)CC4)c(c32)S1 | bbbp+drd2+plogp |
mumoinstruct:train:7226d92d58a0d1c3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CO)N1CCN(c2ccc(N3CC(Cn4ccnn4)OC3=O)cc2F)CCN1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized l... | <SMILES> Cc1ccc(CN2CCN(c3ccc(N4CC(Cn5ccnn5)OC4=O)cc3F)CC2)s1 </SMILES> | {"source_smiles": "O=C(CO)N1CCN(c2ccc(N3CC(Cn4ccnn4)OC3=O)cc2F)CCN1", "properties": {"plogp": {"source": -5.95, "target": 0.47, "change": 6.42}, "qed": {"source": 0.67, "target": 0.57, "change": -0.1}, "drd2": {"source": 0.0, "target": 0.23, "change": 0.23}, "bbbp": {"source": 0.17, "target": 0.79, "change": 0.62}, "mu... | bbbp+drd2+plogp | O=C(CO)N1CCN(c2ccc(N3CC(Cn4ccnn4)OC3=O)cc2F)CCN1 | Cc1ccc(CN2CCN(c3ccc(N4CC(Cn5ccnn5)OC4=O)cc3F)CC2)s1 | {
"plogp": {
"source": -5.95,
"target": 0.47,
"change": 6.42
},
"qed": {
"source": 0.67,
"target": 0.57,
"change": -0.1
},
"drd2": {
"source": 0,
"target": 0.23,
"change": 0.23
},
"bbbp": {
"source": 0.17,
"target": 0.79,
"change": 0.62
},
"mutagenicity"... | 2 | train | seen | Cc1ccc(CN2CCN(c3ccc(N4CC(Cn5ccnn5)OC4=O)cc3F)CC2)s1 | bbbp+drd2+plogp |
mumoinstruct:train:1c12a3553c1cd010 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2cc(F)c(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 c... | <SMILES> CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(C4CCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.44, "target": 1.07, "change": 1.51}, "qed": {"source": 0.41, "target": 0.55, "change": 0.14}, "drd2": {"source": 0.13, "target": 0.36, "change": 0.23}, "bbbp": {"source": 0.53, "target": 0.... | bbbp+drd2+plogp | CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(C4CCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.44,
"target": 1.07,
"change": 1.51
},
"qed": {
"source": 0.41,
"target": 0.55,
"change": 0.14
},
"drd2": {
"source": 0.13,
"target": 0.36,
"change": 0.23
},
"bbbp": {
"source": 0.53,
"target": 0.84,
"change": 0.31
},
"mutagenici... | 1 | train | seen | CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(C4CCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:28a3e43817e852f8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cccc(Cl)c1Nc1nc2ccc(N3CCNC(CO)C3)nc2n2cncc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized lo... | <SMILES> Cc1cccc(Cl)c1Nc1nc2ccc(N3CCN(CCN(C)C)CC3)nc2n2cncc12 </SMILES> | {"source_smiles": "Cc1cccc(Cl)c1Nc1nc2ccc(N3CCNC(CO)C3)nc2n2cncc12", "properties": {"plogp": {"source": -0.0, "target": 1.39, "change": 1.39}, "qed": {"source": 0.46, "target": 0.47, "change": 0.01}, "drd2": {"source": 0.01, "target": 0.34, "change": 0.33}, "bbbp": {"source": 0.42, "target": 0.88, "change": 0.46}, "mut... | bbbp+drd2+plogp | Cc1cccc(Cl)c1Nc1nc2ccc(N3CCNC(CO)C3)nc2n2cncc12 | Cc1cccc(Cl)c1Nc1nc2ccc(N3CCN(CCN(C)C)CC3)nc2n2cncc12 | {
"plogp": {
"source": 0,
"target": 1.39,
"change": 1.39
},
"qed": {
"source": 0.46,
"target": 0.47,
"change": 0.01
},
"drd2": {
"source": 0.01,
"target": 0.34,
"change": 0.33
},
"bbbp": {
"source": 0.42,
"target": 0.88,
"change": 0.46
},
"mutagenicity":... | 4 | train | seen | Cc1cccc(Cl)c1Nc1nc2ccc(N3CCN(CCN(C)C)CC3)nc2n2cncc12 | bbbp+drd2+plogp |
mumoinstruct:train:1631469c2213812f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(S(N)(=O)=O)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized l... | <SMILES> COc1cc(C(=O)NCC2CN(Cc3ccccc3)CCO2)cc(Cl)c1OC </SMILES> | {"source_smiles": "COc1ccc(S(N)(=O)=O)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1", "properties": {"plogp": {"source": -0.27, "target": 1.18, "change": 1.45}, "qed": {"source": 0.69, "target": 0.77, "change": 0.08}, "drd2": {"source": 0.02, "target": 0.32, "change": 0.3}, "bbbp": {"source": 0.68, "target": 0.92, "change": 0.24}, "mu... | bbbp+drd2+plogp | COc1ccc(S(N)(=O)=O)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 | COc1cc(C(=O)NCC2CN(Cc3ccccc3)CCO2)cc(Cl)c1OC | {
"plogp": {
"source": -0.27,
"target": 1.18,
"change": 1.45
},
"qed": {
"source": 0.69,
"target": 0.77,
"change": 0.08
},
"drd2": {
"source": 0.02,
"target": 0.32,
"change": 0.3
},
"bbbp": {
"source": 0.68,
"target": 0.92,
"change": 0.24
},
"mutagenicit... | 0 | train | seen | COc1cc(C(=O)NCC2CN(Cc3ccccc3)CCO2)cc(Cl)c1OC | bbbp+drd2+plogp |
mumoinstruct:train:6c2c00c33f00bfcf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+]1CCN(c2ccc(NC(=O)c3cccc(OCc4ccccc4)c3)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalize... | <SMILES> CCN1CCN(c2ccc(NC(=O)c3cccc(OCc4ccccc4)c3)cc2)CC1 </SMILES> | {"source_smiles": "C[NH+]1CCN(c2ccc(NC(=O)c3cccc(OCc4ccccc4)c3)cc2)CC1", "properties": {"plogp": {"source": 0.92, "target": 3.16, "change": 2.24}, "qed": {"source": 0.67, "target": 0.61, "change": -0.06}, "drd2": {"source": 0.0, "target": 0.44, "change": 0.44}, "bbbp": {"source": 0.26, "target": 0.75, "change": 0.49}, ... | bbbp+drd2+plogp | C[NH+]1CCN(c2ccc(NC(=O)c3cccc(OCc4ccccc4)c3)cc2)CC1 | CCN1CCN(c2ccc(NC(=O)c3cccc(OCc4ccccc4)c3)cc2)CC1 | {
"plogp": {
"source": 0.92,
"target": 3.16,
"change": 2.24
},
"qed": {
"source": 0.67,
"target": 0.61,
"change": -0.06
},
"drd2": {
"source": 0,
"target": 0.44,
"change": 0.44
},
"bbbp": {
"source": 0.26,
"target": 0.75,
"change": 0.49
},
"mutagenicity"... | 4 | train | seen | CCN1CCN(c2ccc(NC(=O)c3cccc(OCc4ccccc4)c3)cc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:8320ab86ec9d8155 | 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> CN1C(=O)CCC2=C1C1Oc3c(O)ccc4c3C13CCN(C)C(C4)C3(O)C2 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2C)C4O5", "properties": {"plogp": {"source": -28.97, "target": -21.13, "change": 7.84}, "qed": {"source": 0.27, "target": 0.72, "change": 0.45}, "drd2": {"source": 0.04, "target": 0.26, "change": 0.22}, "bbbp": {"source": 0.55, ... | bbbp+drd2+plogp | CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2C)C4O5 | CN1C(=O)CCC2=C1C1Oc3c(O)ccc4c3C13CCN(C)C(C4)C3(O)C2 | {
"plogp": {
"source": -28.97,
"target": -21.13,
"change": 7.84
},
"qed": {
"source": 0.27,
"target": 0.72,
"change": 0.45
},
"drd2": {
"source": 0.04,
"target": 0.26,
"change": 0.22
},
"bbbp": {
"source": 0.55,
"target": 0.95,
"change": 0.4
},
"mutageni... | 4 | train | seen | CN1C(=O)CCC2=C1C1Oc3c(O)ccc4c3C13CCN(C)C(C4)C3(O)C2 | bbbp+drd2+plogp |
mumoinstruct:train:1f65eb93e323e993 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CN1CCN(C(=O)c2cc3cc(Nc4nccc(-c5ccccn5)n4)ccc3[nH]2)CC1)N1CCOCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeff... | <SMILES> CCN1CCC(N2CCN(C(=O)c3cc4cc(Nc5nccc(-c6ccccn6)n5)ccc4[nH]3)CC2)CC1 </SMILES> | {"source_smiles": "O=C(CN1CCN(C(=O)c2cc3cc(Nc4nccc(-c5ccccn5)n4)ccc3[nH]2)CC1)N1CCOCC1", "properties": {"plogp": {"source": 0.58, "target": 1.69, "change": 1.11}, "qed": {"source": 0.39, "target": 0.4, "change": 0.01}, "drd2": {"source": 0.07, "target": 0.31, "change": 0.24}, "bbbp": {"source": 0.36, "target": 0.76, "c... | bbbp+drd2+plogp | O=C(CN1CCN(C(=O)c2cc3cc(Nc4nccc(-c5ccccn5)n4)ccc3[nH]2)CC1)N1CCOCC1 | CCN1CCC(N2CCN(C(=O)c3cc4cc(Nc5nccc(-c6ccccn6)n5)ccc4[nH]3)CC2)CC1 | {
"plogp": {
"source": 0.58,
"target": 1.69,
"change": 1.11
},
"qed": {
"source": 0.39,
"target": 0.4,
"change": 0.01
},
"drd2": {
"source": 0.07,
"target": 0.31,
"change": 0.24
},
"bbbp": {
"source": 0.36,
"target": 0.76,
"change": 0.4
},
"mutagenicity"... | 2 | train | seen | CCN1CCC(N2CCN(C(=O)c3cc4cc(Nc5nccc(-c6ccccn6)n5)ccc4[nH]3)CC2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:99d54629b7c96d63 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(CCCN2CCNCC2C(C)O)cc(OC)c1OC </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your resp... | <SMILES> COc1cc(CCCN2CCNCC2Cc2ccccc2)cc(OC)c1OC </SMILES> | {"source_smiles": "COc1cc(CCCN2CCNCC2C(C)O)cc(OC)c1OC", "properties": {"plogp": {"source": -0.76, "target": 1.12, "change": 1.88}, "qed": {"source": 0.74, "target": 0.72, "change": -0.02}, "drd2": {"source": 0.11, "target": 0.72, "change": 0.61}, "bbbp": {"source": 0.66, "target": 0.93, "change": 0.27}, "mutagenicity":... | bbbp+drd2+plogp | COc1cc(CCCN2CCNCC2C(C)O)cc(OC)c1OC | COc1cc(CCCN2CCNCC2Cc2ccccc2)cc(OC)c1OC | {
"plogp": {
"source": -0.76,
"target": 1.12,
"change": 1.88
},
"qed": {
"source": 0.74,
"target": 0.72,
"change": -0.02
},
"drd2": {
"source": 0.11,
"target": 0.72,
"change": 0.61
},
"bbbp": {
"source": 0.66,
"target": 0.93,
"change": 0.27
},
"mutagenic... | 5 | train | seen | COc1cc(CCCN2CCNCC2Cc2ccccc2)cc(OC)c1OC | bbbp+drd2+plogp |
mumoinstruct:train:e8e3ecb5826ab14d | 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]c2ccccc12 </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": 1.62, "change": 2.21}, "qed": {"source": 0.22, "target": 0.49, "change": 0.27}, "drd2": {"source": 0.27, "target": 0.92, "change": 0.65}, "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]c2ccccc12 | {
"plogp": {
"source": -0.59,
"target": 1.62,
"change": 2.21
},
"qed": {
"source": 0.22,
"target": 0.49,
"change": 0.27
},
"drd2": {
"source": 0.27,
"target": 0.92,
"change": 0.65
},
"bbbp": {
"source": 0.19,
"target": 0.74,
"change": 0.55
},
"mutagenici... | 5 | train | seen | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c2ccccc12 | bbbp+drd2+plogp |
mumoinstruct:train:476ca5fdf43d8b47 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCN(Cc5ccncn5)C4)cc23)ccn1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pena... | <SMILES> Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCN(C(C)c5ccccc5)C4)cc23)ccn1 </SMILES> | {"source_smiles": "Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCN(Cc5ccncn5)C4)cc23)ccn1", "properties": {"plogp": {"source": 0.62, "target": 1.73, "change": 1.11}, "qed": {"source": 0.51, "target": 0.46, "change": -0.05}, "drd2": {"source": 0.1, "target": 0.42, "change": 0.32}, "bbbp": {"source": 0.54, "target": 0.8, "change": 0.26... | bbbp+drd2+plogp | Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCN(Cc5ccncn5)C4)cc23)ccn1 | Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCN(C(C)c5ccccc5)C4)cc23)ccn1 | {
"plogp": {
"source": 0.62,
"target": 1.73,
"change": 1.11
},
"qed": {
"source": 0.51,
"target": 0.46,
"change": -0.05
},
"drd2": {
"source": 0.1,
"target": 0.42,
"change": 0.32
},
"bbbp": {
"source": 0.54,
"target": 0.8,
"change": 0.26
},
"mutagenicity... | 2 | train | seen | Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCN(C(C)c5ccccc5)C4)cc23)ccn1 | bbbp+drd2+plogp |
mumoinstruct:train:9879f6245e205001 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(OCCOCC(O)CN2CCOCC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your response... | <SMILES> COc1ccc(OCCOCC(O)CN2CCN(c3ccccc3C(C)(C)C)CC2)cc1 </SMILES> | {"source_smiles": "COc1ccc(OCCOCC(O)CN2CCOCC2)cc1", "properties": {"plogp": {"source": -0.23, "target": 1.41, "change": 1.64}, "qed": {"source": 0.68, "target": 0.57, "change": -0.11}, "drd2": {"source": 0.0, "target": 0.36, "change": 0.36}, "bbbp": {"source": 0.56, "target": 0.77, "change": 0.21}, "mutagenicity": {"so... | bbbp+drd2+plogp | COc1ccc(OCCOCC(O)CN2CCOCC2)cc1 | COc1ccc(OCCOCC(O)CN2CCN(c3ccccc3C(C)(C)C)CC2)cc1 | {
"plogp": {
"source": -0.23,
"target": 1.41,
"change": 1.64
},
"qed": {
"source": 0.68,
"target": 0.57,
"change": -0.11
},
"drd2": {
"source": 0,
"target": 0.36,
"change": 0.36
},
"bbbp": {
"source": 0.56,
"target": 0.77,
"change": 0.21
},
"mutagenicity... | 4 | train | seen | COc1ccc(OCCOCC(O)CN2CCN(c3ccccc3C(C)(C)C)CC2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:bdac15e62d656d4a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1C(=O)COCC12CCN(C(=O)c1cc3cc(Nc4nccc(-c5ccccn5)n4)ccc3[nH]1)CC2 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffic... | <SMILES> CN1CCC(N2CCN(C(=O)c3cc4cc(Nc5nccc(-c6ccccn6)n5)ccc4[nH]3)CC2)CC1 </SMILES> | {"source_smiles": "CN1C(=O)COCC12CCN(C(=O)c1cc3cc(Nc4nccc(-c5ccccn5)n4)ccc3[nH]1)CC2", "properties": {"plogp": {"source": 0.19, "target": 1.43, "change": 1.24}, "qed": {"source": 0.44, "target": 0.44, "change": 0.0}, "drd2": {"source": 0.01, "target": 0.28, "change": 0.27}, "bbbp": {"source": 0.46, "target": 0.73, "cha... | bbbp+drd2+plogp | CN1C(=O)COCC12CCN(C(=O)c1cc3cc(Nc4nccc(-c5ccccn5)n4)ccc3[nH]1)CC2 | CN1CCC(N2CCN(C(=O)c3cc4cc(Nc5nccc(-c6ccccn6)n5)ccc4[nH]3)CC2)CC1 | {
"plogp": {
"source": 0.19,
"target": 1.43,
"change": 1.24
},
"qed": {
"source": 0.44,
"target": 0.44,
"change": 0
},
"drd2": {
"source": 0.01,
"target": 0.28,
"change": 0.27
},
"bbbp": {
"source": 0.46,
"target": 0.73,
"change": 0.27
},
"mutagenicity":... | 4 | train | seen | CN1CCC(N2CCN(C(=O)c3cc4cc(Nc5nccc(-c6ccccn6)n5)ccc4[nH]3)CC2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:10ddae291aca91d3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCNC(C(=O)O)C3)c(F)cc2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized... | <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(C4CC4)CC3)c(F)cc2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cn(C2CC2)c2cc(N3CCNC(C(=O)O)C3)c(F)cc2c1=O", "properties": {"plogp": {"source": -0.89, "target": 0.9, "change": 1.79}, "qed": {"source": 0.73, "target": 0.89, "change": 0.16}, "drd2": {"source": 0.02, "target": 0.47, "change": 0.45}, "bbbp": {"source": 0.3, "target": 0.55, "change": 0.25}, "m... | bbbp+drd2+plogp | O=C(O)c1cn(C2CC2)c2cc(N3CCNC(C(=O)O)C3)c(F)cc2c1=O | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C4CC4)CC3)c(F)cc2c1=O | {
"plogp": {
"source": -0.89,
"target": 0.9,
"change": 1.79
},
"qed": {
"source": 0.73,
"target": 0.89,
"change": 0.16
},
"drd2": {
"source": 0.02,
"target": 0.47,
"change": 0.45
},
"bbbp": {
"source": 0.3,
"target": 0.55,
"change": 0.25
},
"mutagenicity... | 0 | train | seen | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C4CC4)CC3)c(F)cc2c1=O | bbbp+drd2+plogp |
mumoinstruct:train:842787594b32d9da | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(=NCC(O)CO)c1c(O)nsc1Nc1ccc(Oc2cc(Cl)ccc2Cl)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized ... | <SMILES> CN1CCN(CCCN=C(N)c2c(O)nsc2Nc2ccc(Oc3cc(Cl)ccc3Cl)cc2)CC1 </SMILES> | {"source_smiles": "NC(=NCC(O)CO)c1c(O)nsc1Nc1ccc(Oc2cc(Cl)ccc2Cl)cc1", "properties": {"plogp": {"source": 0.64, "target": 2.14, "change": 1.5}, "qed": {"source": 0.25, "target": 0.2, "change": -0.05}, "drd2": {"source": 0.01, "target": 0.74, "change": 0.73}, "bbbp": {"source": 0.42, "target": 0.78, "change": 0.36}, "mu... | bbbp+drd2+plogp | NC(=NCC(O)CO)c1c(O)nsc1Nc1ccc(Oc2cc(Cl)ccc2Cl)cc1 | CN1CCN(CCCN=C(N)c2c(O)nsc2Nc2ccc(Oc3cc(Cl)ccc3Cl)cc2)CC1 | {
"plogp": {
"source": 0.64,
"target": 2.14,
"change": 1.5
},
"qed": {
"source": 0.25,
"target": 0.2,
"change": -0.05
},
"drd2": {
"source": 0.01,
"target": 0.74,
"change": 0.73
},
"bbbp": {
"source": 0.42,
"target": 0.78,
"change": 0.36
},
"mutagenicity... | 1 | train | seen | CN1CCN(CCCN=C(N)c2c(O)nsc2Nc2ccc(Oc3cc(Cl)ccc3Cl)cc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:bc705a8e9efdf300 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2nccc(C(O)CN3CCC(NCc4cc5cccc(O)c5c(=O)[nH]4)CC3)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (... | <SMILES> COc1ccc2nccc(C(O)CN3CCC(NCc4cc5cc(Cl)ccc5[nH]4)CC3)c2c1 </SMILES> | {"source_smiles": "COc1ccc2nccc(C(O)CN3CCC(NCc4cc5cccc(O)c5c(=O)[nH]4)CC3)c2c1", "properties": {"plogp": {"source": 0.45, "target": 1.75, "change": 1.3}, "qed": {"source": 0.33, "target": 0.37, "change": 0.04}, "drd2": {"source": 0.48, "target": 0.94, "change": 0.46}, "bbbp": {"source": 0.32, "target": 0.61, "change": ... | bbbp+drd2+plogp | COc1ccc2nccc(C(O)CN3CCC(NCc4cc5cccc(O)c5c(=O)[nH]4)CC3)c2c1 | COc1ccc2nccc(C(O)CN3CCC(NCc4cc5cc(Cl)ccc5[nH]4)CC3)c2c1 | {
"plogp": {
"source": 0.45,
"target": 1.75,
"change": 1.3
},
"qed": {
"source": 0.33,
"target": 0.37,
"change": 0.04
},
"drd2": {
"source": 0.48,
"target": 0.94,
"change": 0.46
},
"bbbp": {
"source": 0.32,
"target": 0.61,
"change": 0.29
},
"mutagenicity... | 5 | train | seen | COc1ccc2nccc(C(O)CN3CCC(NCc4cc5cc(Cl)ccc5[nH]4)CC3)c2c1 | bbbp+drd2+plogp |
mumoinstruct:train:1e4f9e4cd23bfa34 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(O)c4OC2C(OC2C=CC(O)C(C(=O)O)O2)C=CC3C1C5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pen... | <SMILES> CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(O)c4OC2C(OC2C=CC(O)C(C(=O)O)O2)C=CC3C1C5", "properties": {"plogp": {"source": -28.95, "target": -27.85, "change": 1.1}, "qed": {"source": 0.61, "target": 0.7, "change": 0.09}, "drd2": {"source": 0.03, "target": 0.62, "change": 0.59}, "bbbp": {"source": 0.73, "target": 0.96, "change": ... | bbbp+drd2+plogp | CN1CCC23c4c5ccc(O)c4OC2C(OC2C=CC(O)C(C(=O)O)O2)C=CC3C1C5 | CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5 | {
"plogp": {
"source": -28.95,
"target": -27.85,
"change": 1.1
},
"qed": {
"source": 0.61,
"target": 0.7,
"change": 0.09
},
"drd2": {
"source": 0.03,
"target": 0.62,
"change": 0.59
},
"bbbp": {
"source": 0.73,
"target": 0.96,
"change": 0.23
},
"mutagenic... | 1 | train | seen | CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5 | bbbp+drd2+plogp |
mumoinstruct:train:c256435662e1176c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(OC6OC(C(N)=O)C(O)C(O)C6O)c4OC2C(O)C=CC3C1C5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (... | <SMILES> CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(OC6OC(C(N)=O)C(O)C(O)C6O)c4OC2C(O)C=CC3C1C5", "properties": {"plogp": {"source": -30.78, "target": -27.85, "change": 2.93}, "qed": {"source": 0.33, "target": 0.7, "change": 0.37}, "drd2": {"source": 0.02, "target": 0.62, "change": 0.6}, "bbbp": {"source": 0.55, "target": 0.96, "change... | bbbp+drd2+plogp | CN1CCC23c4c5ccc(OC6OC(C(N)=O)C(O)C(O)C6O)c4OC2C(O)C=CC3C1C5 | CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5 | {
"plogp": {
"source": -30.78,
"target": -27.85,
"change": 2.93
},
"qed": {
"source": 0.33,
"target": 0.7,
"change": 0.37
},
"drd2": {
"source": 0.02,
"target": 0.62,
"change": 0.6
},
"bbbp": {
"source": 0.55,
"target": 0.96,
"change": 0.41
},
"mutagenic... | 0 | train | seen | CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5 | bbbp+drd2+plogp |
mumoinstruct:train:44e0adfcbed24832 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2cc(F)c(C(=O)N3CCC4(CC3)CNC4)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffici... | <SMILES> CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(C4CCC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2cc(F)c(C(=O)N3CCC4(CC3)CNC4)c(Cl)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": 0.31, "target": 1.43, "change": 1.12}, "qed": {"source": 0.53, "target": 0.52, "change": -0.01}, "drd2": {"source": 0.08, "target": 0.36, "change": 0.28}, "bbbp": {"source": 0.54, "target": 0.83, "ch... | bbbp+drd2+plogp | CCc1ncnc(-c2cc(F)c(C(=O)N3CCC4(CC3)CNC4)c(Cl)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(C4CCC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": 0.31,
"target": 1.43,
"change": 1.12
},
"qed": {
"source": 0.53,
"target": 0.52,
"change": -0.01
},
"drd2": {
"source": 0.08,
"target": 0.36,
"change": 0.28
},
"bbbp": {
"source": 0.54,
"target": 0.83,
"change": 0.29
},
"mutagenici... | 1 | train | seen | CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(C4CCC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:3605fe3d45649c3b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=c1[nH]cc(CO)c(=O)n1CCCN1CCN(c2ccc(F)cc2OCC(F)(F)F)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pena... | <SMILES> CC(C)c1c[nH]c(=O)n(CCCN2CCN(c3ccc(F)cc3OCC(F)(F)F)CC2)c1=O </SMILES> | {"source_smiles": "O=c1[nH]cc(CO)c(=O)n1CCCN1CCN(c2ccc(F)cc2OCC(F)(F)F)CC1", "properties": {"plogp": {"source": -0.21, "target": 0.9, "change": 1.11}, "qed": {"source": 0.58, "target": 0.6, "change": 0.02}, "drd2": {"source": 0.45, "target": 0.82, "change": 0.37}, "bbbp": {"source": 0.65, "target": 0.87, "change": 0.22... | bbbp+drd2+plogp | O=c1[nH]cc(CO)c(=O)n1CCCN1CCN(c2ccc(F)cc2OCC(F)(F)F)CC1 | CC(C)c1c[nH]c(=O)n(CCCN2CCN(c3ccc(F)cc3OCC(F)(F)F)CC2)c1=O | {
"plogp": {
"source": -0.21,
"target": 0.9,
"change": 1.11
},
"qed": {
"source": 0.58,
"target": 0.6,
"change": 0.02
},
"drd2": {
"source": 0.45,
"target": 0.82,
"change": 0.37
},
"bbbp": {
"source": 0.65,
"target": 0.87,
"change": 0.22
},
"mutagenicity... | 5 | train | seen | CC(C)c1c[nH]c(=O)n(CCCN2CCN(c3ccc(F)cc3OCC(F)(F)F)CC2)c1=O | bbbp+drd2+plogp |
mumoinstruct:train:2b10610dad5fb5d1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)c4cc(O)no4)CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4cc(-c5ccc(F)cc5)no4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)c4cc(O)no4)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -1.06, "target": 0.82, "change": 1.88}, "qed": {"source": 0.69, "target": 0.52, "change": -0.17}, "drd2": {"source": 0.0, "target": 0.48, "change": 0.48}, "bbbp": {"source": 0.25, "target": 0.51, "change"... | bbbp+drd2+plogp | CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)c4cc(O)no4)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4cc(-c5ccc(F)cc5)no4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.06,
"target": 0.82,
"change": 1.88
},
"qed": {
"source": 0.69,
"target": 0.52,
"change": -0.17
},
"drd2": {
"source": 0,
"target": 0.48,
"change": 0.48
},
"bbbp": {
"source": 0.25,
"target": 0.51,
"change": 0.26
},
"mutagenicity... | 4 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4cc(-c5ccc(F)cc5)no4)CC3)c(F)c2)C(=O)O1 | bbbp+drd2+plogp |
mumoinstruct:train:40de83839a0d7d82 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CC(O)C3)c(F)cc2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
... | <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccccc4)CC3)c(F)cc2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cn(C2CC2)c2cc(N3CC(O)C3)c(F)cc2c1=O", "properties": {"plogp": {"source": 0.07, "target": 1.82, "change": 1.75}, "qed": {"source": 0.89, "target": 0.68, "change": -0.21}, "drd2": {"source": 0.0, "target": 0.96, "change": 0.96}, "bbbp": {"source": 0.23, "target": 0.64, "change": 0.41}, "mutagen... | bbbp+drd2+plogp | O=C(O)c1cn(C2CC2)c2cc(N3CC(O)C3)c(F)cc2c1=O | O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccccc4)CC3)c(F)cc2c1=O | {
"plogp": {
"source": 0.07,
"target": 1.82,
"change": 1.75
},
"qed": {
"source": 0.89,
"target": 0.68,
"change": -0.21
},
"drd2": {
"source": 0,
"target": 0.96,
"change": 0.96
},
"bbbp": {
"source": 0.23,
"target": 0.64,
"change": 0.41
},
"mutagenicity"... | 5 | train | seen | O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccccc4)CC3)c(F)cc2c1=O | bbbp+drd2+plogp |
mumoinstruct:train:2ec74fdd3fb9a783 | 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> CCC(=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": -2.35, "change": 1.78}, "qed": {"source": 0.62, "target": 0.81, "change": 0.19}, "drd2": {"source": 0.12, "target": 0.73, "change": 0.61}, "bbbp": {"source": 0.76, "target": 0.99, "cha... | bbbp+drd2+plogp | NC(CO)C(=O)N1CCC(CC(=O)N2CCN(C3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1 | CCC(=O)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1 | {
"plogp": {
"source": -4.13,
"target": -2.35,
"change": 1.78
},
"qed": {
"source": 0.62,
"target": 0.81,
"change": 0.19
},
"drd2": {
"source": 0.12,
"target": 0.73,
"change": 0.61
},
"bbbp": {
"source": 0.76,
"target": 0.99,
"change": 0.23
},
"mutagenic... | 4 | train | seen | CCC(=O)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:03fe10536b038361 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1COc2c(N3CC(O)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized log... | <SMILES> CC1COc2c(N3CCN(CC(=O)c4ccc(Br)cc4)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 </SMILES> | {"source_smiles": "CC1COc2c(N3CC(O)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23", "properties": {"plogp": {"source": -1.08, "target": 0.82, "change": 1.9}, "qed": {"source": 0.85, "target": 0.49, "change": -0.36}, "drd2": {"source": 0.0, "target": 0.28, "change": 0.28}, "bbbp": {"source": 0.17, "target": 0.4, "change": 0.23}, "mutag... | bbbp+drd2+plogp | CC1COc2c(N3CC(O)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23 | CC1COc2c(N3CCN(CC(=O)c4ccc(Br)cc4)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 | {
"plogp": {
"source": -1.08,
"target": 0.82,
"change": 1.9
},
"qed": {
"source": 0.85,
"target": 0.49,
"change": -0.36
},
"drd2": {
"source": 0,
"target": 0.28,
"change": 0.28
},
"bbbp": {
"source": 0.17,
"target": 0.4,
"change": 0.23
},
"mutagenicity":... | 1 | train | seen | CC1COc2c(N3CCN(CC(=O)c4ccc(Br)cc4)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 | bbbp+drd2+plogp |
mumoinstruct:train:b2f334440113a013 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2c(Nc3cnc(NC(=O)c4ccncc4)nc3)ncnc2cc1OCCCN1CCOCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pena... | <SMILES> COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 </SMILES> | {"source_smiles": "COc1cc2c(Nc3cnc(NC(=O)c4ccncc4)nc3)ncnc2cc1OCCCN1CCOCC1", "properties": {"plogp": {"source": 0.95, "target": 2.3, "change": 1.35}, "qed": {"source": 0.3, "target": 0.52, "change": 0.22}, "drd2": {"source": 0.04, "target": 0.36, "change": 0.32}, "bbbp": {"source": 0.43, "target": 0.89, "change": 0.46}... | bbbp+drd2+plogp | COc1cc2c(Nc3cnc(NC(=O)c4ccncc4)nc3)ncnc2cc1OCCCN1CCOCC1 | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 | {
"plogp": {
"source": 0.95,
"target": 2.3,
"change": 1.35
},
"qed": {
"source": 0.3,
"target": 0.52,
"change": 0.22
},
"drd2": {
"source": 0.04,
"target": 0.36,
"change": 0.32
},
"bbbp": {
"source": 0.43,
"target": 0.89,
"change": 0.46
},
"mutagenicity"... | 4 | train | seen | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 | bbbp+drd2+plogp |
mumoinstruct:train:de5331b539f9fc33 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)Cn4nnnc4S)CC3)c(F)cc2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (p... | <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)CN4CCN(C(c5ccccc5)c5ccccc5)CC4)CC3)c(F)cc2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)Cn4nnnc4S)CC3)c(F)cc2c1=O", "properties": {"plogp": {"source": -0.81, "target": 1.76, "change": 2.57}, "qed": {"source": 0.52, "target": 0.31, "change": -0.21}, "drd2": {"source": 0.0, "target": 0.23, "change": 0.23}, "bbbp": {"source": 0.28, "target": 0.65, "change":... | bbbp+drd2+plogp | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)Cn4nnnc4S)CC3)c(F)cc2c1=O | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)CN4CCN(C(c5ccccc5)c5ccccc5)CC4)CC3)c(F)cc2c1=O | {
"plogp": {
"source": -0.81,
"target": 1.76,
"change": 2.57
},
"qed": {
"source": 0.52,
"target": 0.31,
"change": -0.21
},
"drd2": {
"source": 0,
"target": 0.23,
"change": 0.23
},
"bbbp": {
"source": 0.28,
"target": 0.65,
"change": 0.37
},
"mutagenicity... | 0 | train | seen | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)CN4CCN(C(c5ccccc5)c5ccccc5)CC4)CC3)c(F)cc2c1=O | bbbp+drd2+plogp |
mumoinstruct:train:4ccd6edd982a46ac | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)CCn1nc2c3c(c(NCCN(CCO)CCO)ccc31)C(=O)c1ccncc1-2 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penaliz... | <SMILES> CN(C)CCn1nc2c3c(c(NCCC4CCCN4C)ccc31)C(=O)c1ccncc1-2 </SMILES> | {"source_smiles": "CN(C)CCn1nc2c3c(c(NCCN(CCO)CCO)ccc31)C(=O)c1ccncc1-2", "properties": {"plogp": {"source": -18.28, "target": -17.19, "change": 1.09}, "qed": {"source": 0.32, "target": 0.5, "change": 0.18}, "drd2": {"source": 0.07, "target": 0.36, "change": 0.29}, "bbbp": {"source": 0.65, "target": 0.97, "change": 0.3... | bbbp+drd2+plogp | CN(C)CCn1nc2c3c(c(NCCN(CCO)CCO)ccc31)C(=O)c1ccncc1-2 | CN(C)CCn1nc2c3c(c(NCCC4CCCN4C)ccc31)C(=O)c1ccncc1-2 | {
"plogp": {
"source": -18.28,
"target": -17.19,
"change": 1.09
},
"qed": {
"source": 0.32,
"target": 0.5,
"change": 0.18
},
"drd2": {
"source": 0.07,
"target": 0.36,
"change": 0.29
},
"bbbp": {
"source": 0.65,
"target": 0.97,
"change": 0.32
},
"mutageni... | 0 | train | seen | CN(C)CCn1nc2c3c(c(NCCC4CCCN4C)ccc31)C(=O)c1ccncc1-2 | 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(CCCN(C)C)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": 0.56, "change": 1.34}, "qed": {"source": 0.44, "target": 0.76, "change": 0.32}, "drd2": {"source": 0.05, "target": 0.5, "change": 0.45}, "bbbp": {"source": 0.15, "target... | bbbp+drd2+plogp | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4nc(N5CCN(C)CC5)nc(N5CCN(C)CC5)n4)CC3)cc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CCCN(C)C)CC3)cc21 | {
"plogp": {
"source": -0.78,
"target": 0.56,
"change": 1.34
},
"qed": {
"source": 0.44,
"target": 0.76,
"change": 0.32
},
"drd2": {
"source": 0.05,
"target": 0.5,
"change": 0.45
},
"bbbp": {
"source": 0.15,
"target": 0.6,
"change": 0.45
},
"mutagenicity... | 0 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CCCN(C)C)CC3)cc21 | bbbp+drd2+plogp |
mumoinstruct:train:f135da49c1e51873 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCNCC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penali... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C(CC)CC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCNCC3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": 0.28, "target": 1.48, "change": 1.2}, "qed": {"source": 0.62, "target": 0.51, "change": -0.11}, "drd2": {"source": 0.06, "target": 0.4, "change": 0.34}, "bbbp": {"source": 0.5, "target": 0.72, "change": 0.22}, ... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CCNCC3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(C(CC)CC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": 0.28,
"target": 1.48,
"change": 1.2
},
"qed": {
"source": 0.62,
"target": 0.51,
"change": -0.11
},
"drd2": {
"source": 0.06,
"target": 0.4,
"change": 0.34
},
"bbbp": {
"source": 0.5,
"target": 0.72,
"change": 0.22
},
"mutagenicity"... | 4 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C(CC)CC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
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