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:380ce6ce98967475 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNC(=O)c1ccc(Oc2ccc3c(c2)CC[NH+](C2CCC2)CC3)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized lo... | <SMILES> CNC(=O)c1ccc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)nc1 </SMILES> | {"source_smiles": "CNC(=O)c1ccc(Oc2ccc3c(c2)CC[NH+](C2CCC2)CC3)nc1", "properties": {"plogp": {"source": -4.68, "target": -1.89, "change": 2.79}, "qed": {"source": 0.88, "target": 0.92, "change": 0.04}, "drd2": {"source": 0.08, "target": 0.96, "change": 0.88}, "bbbp": {"source": 0.55, "target": 0.97, "change": 0.42}, "m... | bbbp+drd2+plogp | CNC(=O)c1ccc(Oc2ccc3c(c2)CC[NH+](C2CCC2)CC3)nc1 | CNC(=O)c1ccc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)nc1 | {
"plogp": {
"source": -4.68,
"target": -1.89,
"change": 2.79
},
"qed": {
"source": 0.88,
"target": 0.92,
"change": 0.04
},
"drd2": {
"source": 0.08,
"target": 0.96,
"change": 0.88
},
"bbbp": {
"source": 0.55,
"target": 0.97,
"change": 0.42
},
"mutagenic... | 4 | train | seen | CNC(=O)c1ccc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:2daf10d6fc2035d7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1C(=O)CS(=O)(=O)c2cc(-c3cc4ncn(C)c(=O)c4c(NC4CCOC4)n3)ccc21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient... | <SMILES> CN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(NC4CCOC4)n3)cc2F)CC1 </SMILES> | {"source_smiles": "CN1C(=O)CS(=O)(=O)c2cc(-c3cc4ncn(C)c(=O)c4c(NC4CCOC4)n3)ccc21", "properties": {"plogp": {"source": -1.56, "target": 0.4, "change": 1.96}, "qed": {"source": 0.62, "target": 0.68, "change": 0.06}, "drd2": {"source": 0.0, "target": 0.58, "change": 0.58}, "bbbp": {"source": 0.64, "target": 0.88, "change"... | bbbp+drd2+plogp | CN1C(=O)CS(=O)(=O)c2cc(-c3cc4ncn(C)c(=O)c4c(NC4CCOC4)n3)ccc21 | CN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(NC4CCOC4)n3)cc2F)CC1 | {
"plogp": {
"source": -1.56,
"target": 0.4,
"change": 1.96
},
"qed": {
"source": 0.62,
"target": 0.68,
"change": 0.06
},
"drd2": {
"source": 0,
"target": 0.58,
"change": 0.58
},
"bbbp": {
"source": 0.64,
"target": 0.88,
"change": 0.24
},
"mutagenicity":... | 5 | train | seen | CN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(NC4CCOC4)n3)cc2F)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:e62d522dd54cbf12 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNCC(=O)OCOC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient ... | <SMILES> C=CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 </SMILES> | {"source_smiles": "CNCC(=O)OCOC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1", "properties": {"plogp": {"source": -0.41, "target": 0.83, "change": 1.24}, "qed": {"source": 0.45, "target": 0.82, "change": 0.37}, "drd2": {"source": 0.01, "target": 0.4, "change": 0.39}, "bbbp": {"source": 0.4, "target": 0.61, "change":... | bbbp+drd2+plogp | CNCC(=O)OCOC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | C=CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | {
"plogp": {
"source": -0.41,
"target": 0.83,
"change": 1.24
},
"qed": {
"source": 0.45,
"target": 0.82,
"change": 0.37
},
"drd2": {
"source": 0.01,
"target": 0.4,
"change": 0.39
},
"bbbp": {
"source": 0.4,
"target": 0.61,
"change": 0.21
},
"mutagenicity... | 0 | train | seen | C=CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:e95b6dd4f2916601 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#CC(Cc1ccc(N2CCN(CCO)CC2)cc1F)NC(=O)C1NC2CCC1C2 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized l... | <SMILES> CN1CCC(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)CC1 </SMILES> | {"source_smiles": "N#CC(Cc1ccc(N2CCN(CCO)CC2)cc1F)NC(=O)C1NC2CCC1C2", "properties": {"plogp": {"source": -3.01, "target": -1.89, "change": 1.12}, "qed": {"source": 0.61, "target": 0.82, "change": 0.21}, "drd2": {"source": 0.46, "target": 0.68, "change": 0.22}, "bbbp": {"source": 0.76, "target": 0.98, "change": 0.22}, "... | bbbp+drd2+plogp | N#CC(Cc1ccc(N2CCN(CCO)CC2)cc1F)NC(=O)C1NC2CCC1C2 | CN1CCC(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)CC1 | {
"plogp": {
"source": -3.01,
"target": -1.89,
"change": 1.12
},
"qed": {
"source": 0.61,
"target": 0.82,
"change": 0.21
},
"drd2": {
"source": 0.46,
"target": 0.68,
"change": 0.22
},
"bbbp": {
"source": 0.76,
"target": 0.98,
"change": 0.22
},
"mutagenic... | 2 | train | seen | CN1CCC(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:90d244607d815790 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2ccccc2)CCN(C(=NC#N)N2CCOCC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffi... | <SMILES> Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2ccccc2)CCN(Cc2ccco2)CC1 </SMILES> | {"source_smiles": "Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2ccccc2)CCN(C(=NC#N)N2CCOCC2)CC1", "properties": {"plogp": {"source": 0.14, "target": 1.78, "change": 1.64}, "qed": {"source": 0.24, "target": 0.28, "change": 0.04}, "drd2": {"source": 0.05, "target": 0.38, "change": 0.33}, "bbbp": {"source": 0.62, "target": 0.96, "c... | bbbp+drd2+plogp | Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2ccccc2)CCN(C(=NC#N)N2CCOCC2)CC1 | Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2ccccc2)CCN(Cc2ccco2)CC1 | {
"plogp": {
"source": 0.14,
"target": 1.78,
"change": 1.64
},
"qed": {
"source": 0.24,
"target": 0.28,
"change": 0.04
},
"drd2": {
"source": 0.05,
"target": 0.38,
"change": 0.33
},
"bbbp": {
"source": 0.62,
"target": 0.96,
"change": 0.34
},
"mutagenicit... | 4 | train | seen | Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2ccccc2)CCN(Cc2ccco2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:7656f0bb229a46ec | 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]c(-c5ccccc5)c(-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": -24.56, "change": 3.91}, "qed": {"source": 0.3, "target": 0.32, "change": 0.02}, "drd2": {"source": 0.04, "target": 0.49, "change": 0.45}, "bbbp": {"source": 0.... | bbbp+drd2+plogp | CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1c4[nH]c(-c5ccccc5)c(-c5ccccc5)c4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -28.47,
"target": -24.56,
"change": 3.91
},
"qed": {
"source": 0.3,
"target": 0.32,
"change": 0.02
},
"drd2": {
"source": 0.04,
"target": 0.49,
"change": 0.45
},
"bbbp": {
"source": 0.64,
"target": 0.85,
"change": 0.21
},
"mutageni... | 1 | train | seen | Oc1ccc2c3c1OC1c4[nH]c(-c5ccccc5)c(-c5ccccc5)c4CC4(O)C(C2)N(CC2CC2)CCC314 | bbbp+drd2+plogp |
mumoinstruct:train:b394e2e52c7dab8d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(c4ccncc4)CC3)c(F)cc2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penaliz... | <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccc(CN5CCN(c6ccccc6F)CC5)cc4)CC3)c(F)cc2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cn(C2CC2)c2cc(N3CCN(c4ccncc4)CC3)c(F)cc2c1=O", "properties": {"plogp": {"source": 1.18, "target": 2.36, "change": 1.18}, "qed": {"source": 0.72, "target": 0.3, "change": -0.42}, "drd2": {"source": 0.05, "target": 0.25, "change": 0.2}, "bbbp": {"source": 0.31, "target": 0.7, "change": 0.39}, "... | bbbp+drd2+plogp | O=C(O)c1cn(C2CC2)c2cc(N3CCN(c4ccncc4)CC3)c(F)cc2c1=O | O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccc(CN5CCN(c6ccccc6F)CC5)cc4)CC3)c(F)cc2c1=O | {
"plogp": {
"source": 1.18,
"target": 2.36,
"change": 1.18
},
"qed": {
"source": 0.72,
"target": 0.3,
"change": -0.42
},
"drd2": {
"source": 0.05,
"target": 0.25,
"change": 0.2
},
"bbbp": {
"source": 0.31,
"target": 0.7,
"change": 0.39
},
"mutagenicity"... | 4 | train | seen | O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccc(CN5CCN(c6ccccc6F)CC5)cc4)CC3)c(F)cc2c1=O | bbbp+drd2+plogp |
mumoinstruct:train:339a4a4d90817df1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CC[S+]([O-])CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficien... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CC[S+]([O-])CC3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.32, "target": 1.06, "change": 1.38}, "qed": {"source": 0.47, "target": 0.56, "change": 0.09}, "drd2": {"source": 0.02, "target": 0.57, "change": 0.55}, "bbbp": {"source": 0.49, "target": 0.86, "chan... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC[S+]([O-])CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.32,
"target": 1.06,
"change": 1.38
},
"qed": {
"source": 0.47,
"target": 0.56,
"change": 0.09
},
"drd2": {
"source": 0.02,
"target": 0.57,
"change": 0.55
},
"bbbp": {
"source": 0.49,
"target": 0.86,
"change": 0.37
},
"mutagenici... | 4 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:e9271d1f18e350eb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(OCC(O)CN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pena... | <SMILES> Fc1ccc(Cn2c(NC3CCN(Cc4ccccc4)CC3)nc3ccccc32)cc1 </SMILES> | {"source_smiles": "COc1ccc(OCC(O)CN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1", "properties": {"plogp": {"source": 1.95, "target": 3.34, "change": 1.39}, "qed": {"source": 0.33, "target": 0.46, "change": 0.13}, "drd2": {"source": 0.2, "target": 0.73, "change": 0.53}, "bbbp": {"source": 0.53, "target": 0.97, "change": 0.44... | bbbp+drd2+plogp | COc1ccc(OCC(O)CN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 | Fc1ccc(Cn2c(NC3CCN(Cc4ccccc4)CC3)nc3ccccc32)cc1 | {
"plogp": {
"source": 1.95,
"target": 3.34,
"change": 1.39
},
"qed": {
"source": 0.33,
"target": 0.46,
"change": 0.13
},
"drd2": {
"source": 0.2,
"target": 0.73,
"change": 0.53
},
"bbbp": {
"source": 0.53,
"target": 0.97,
"change": 0.44
},
"mutagenicity... | 5 | train | seen | Fc1ccc(Cn2c(NC3CCN(Cc4ccccc4)CC3)nc3ccccc32)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:09a02645b97fb2d8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-w... | <SMILES> Cc1[nH]c2c(c1C)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 </SMILES> | {"source_smiles": "NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -29.03, "target": -19.67, "change": 9.36}, "qed": {"source": 0.25, "target": 0.73, "change": 0.48}, "drd2": {"source": 0.03, "target": 0.87, "change": 0.84}, "bbbp": {"source":... | bbbp+drd2+plogp | NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Cc1[nH]c2c(c1C)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | {
"plogp": {
"source": -29.03,
"target": -19.67,
"change": 9.36
},
"qed": {
"source": 0.25,
"target": 0.73,
"change": 0.48
},
"drd2": {
"source": 0.03,
"target": 0.87,
"change": 0.84
},
"bbbp": {
"source": 0.62,
"target": 0.97,
"change": 0.35
},
"mutagen... | 5 | train | seen | Cc1[nH]c2c(c1C)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | bbbp+drd2+plogp |
mumoinstruct:train:f70a7ede71600f4d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCN1CCN(c2cccc3c2CN(C(CCCNS(=O)(=O)c2c[nH]cn2)c2ccc(OC)c(OC)c2)C3=O)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition c... | <SMILES> CCN1CCN(c2cccc3c2CN(C(CCCNCc2cccs2)c2ccc(OC)c(OC)c2)C3=O)CC1 </SMILES> | {"source_smiles": "CCN1CCN(c2cccc3c2CN(C(CCCNS(=O)(=O)c2c[nH]cn2)c2ccc(OC)c(OC)c2)C3=O)CC1", "properties": {"plogp": {"source": 0.0, "target": 1.94, "change": 1.94}, "qed": {"source": 0.31, "target": 0.32, "change": 0.01}, "drd2": {"source": 0.14, "target": 0.54, "change": 0.4}, "bbbp": {"source": 0.48, "target": 0.82,... | bbbp+drd2+plogp | CCN1CCN(c2cccc3c2CN(C(CCCNS(=O)(=O)c2c[nH]cn2)c2ccc(OC)c(OC)c2)C3=O)CC1 | CCN1CCN(c2cccc3c2CN(C(CCCNCc2cccs2)c2ccc(OC)c(OC)c2)C3=O)CC1 | {
"plogp": {
"source": 0,
"target": 1.94,
"change": 1.94
},
"qed": {
"source": 0.31,
"target": 0.32,
"change": 0.01
},
"drd2": {
"source": 0.14,
"target": 0.54,
"change": 0.4
},
"bbbp": {
"source": 0.48,
"target": 0.82,
"change": 0.34
},
"mutagenicity": ... | 4 | train | seen | CCN1CCN(c2cccc3c2CN(C(CCCNCc2cccs2)c2ccc(OC)c(OC)c2)C3=O)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:cca98831c52b67d1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NNC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your ... | <SMILES> OC(CNCCOc1ccc(F)cc1)COc1ccccc1 </SMILES> | {"source_smiles": "NNC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1", "properties": {"plogp": {"source": -0.55, "target": 1.03, "change": 1.58}, "qed": {"source": 0.18, "target": 0.7, "change": 0.52}, "drd2": {"source": 0.32, "target": 0.85, "change": 0.53}, "bbbp": {"source": 0.33, "target": 0.8, "change": 0.47}, "mutagenicity"... | bbbp+drd2+plogp | NNC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1 | OC(CNCCOc1ccc(F)cc1)COc1ccccc1 | {
"plogp": {
"source": -0.55,
"target": 1.03,
"change": 1.58
},
"qed": {
"source": 0.18,
"target": 0.7,
"change": 0.52
},
"drd2": {
"source": 0.32,
"target": 0.85,
"change": 0.53
},
"bbbp": {
"source": 0.33,
"target": 0.8,
"change": 0.47
},
"mutagenicity... | 1 | train | seen | OC(CNCCOc1ccc(F)cc1)COc1ccccc1 | bbbp+drd2+plogp |
mumoinstruct:train:356c1b51960c9357 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(Nc4ccc(N5CCC(O)C5)nc4)c3c2)cc(Cl)c1O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeff... | <SMILES> COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(Nc4ccc(CN5CCN(C)CC5)cc4)c3c2)cc(Cl)c1O </SMILES> | {"source_smiles": "COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(Nc4ccc(N5CCC(O)C5)nc4)c3c2)cc(Cl)c1O", "properties": {"plogp": {"source": 2.14, "target": 3.39, "change": 1.25}, "qed": {"source": 0.27, "target": 0.24, "change": -0.03}, "drd2": {"source": 0.01, "target": 0.28, "change": 0.27}, "bbbp": {"source": 0.2, "target": 0.75, "... | bbbp+drd2+plogp | COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(Nc4ccc(N5CCC(O)C5)nc4)c3c2)cc(Cl)c1O | COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(Nc4ccc(CN5CCN(C)CC5)cc4)c3c2)cc(Cl)c1O | {
"plogp": {
"source": 2.14,
"target": 3.39,
"change": 1.25
},
"qed": {
"source": 0.27,
"target": 0.24,
"change": -0.03
},
"drd2": {
"source": 0.01,
"target": 0.28,
"change": 0.27
},
"bbbp": {
"source": 0.2,
"target": 0.75,
"change": 0.55
},
"mutagenicit... | 1 | train | seen | COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(Nc4ccc(CN5CCN(C)CC5)cc4)c3c2)cc(Cl)c1O | bbbp+drd2+plogp |
mumoinstruct:train:cc67d8cfbb5f8d2e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(NS(C)(=O)=O)c1ccc(-c2cc3ncn(C)c(=O)c3c(NC3CCOC3)n2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pe... | <SMILES> CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(NC4CCOC4)n3)cc2)CC1 </SMILES> | {"source_smiles": "CC(NS(C)(=O)=O)c1ccc(-c2cc3ncn(C)c(=O)c3c(NC3CCOC3)n2)cc1", "properties": {"plogp": {"source": -0.77, "target": 0.73, "change": 1.5}, "qed": {"source": 0.6, "target": 0.67, "change": 0.07}, "drd2": {"source": 0.0, "target": 0.68, "change": 0.68}, "bbbp": {"source": 0.61, "target": 0.89, "change": 0.2... | bbbp+drd2+plogp | CC(NS(C)(=O)=O)c1ccc(-c2cc3ncn(C)c(=O)c3c(NC3CCOC3)n2)cc1 | CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(NC4CCOC4)n3)cc2)CC1 | {
"plogp": {
"source": -0.77,
"target": 0.73,
"change": 1.5
},
"qed": {
"source": 0.6,
"target": 0.67,
"change": 0.07
},
"drd2": {
"source": 0,
"target": 0.68,
"change": 0.68
},
"bbbp": {
"source": 0.61,
"target": 0.89,
"change": 0.28
},
"mutagenicity": ... | 5 | train | seen | CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(NC4CCOC4)n3)cc2)CC1 | 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> COc1ccc(OCC2CNCCC2c2ccc(F)cc2)cc1O </SMILES> | {"source_smiles": "COc1cc(OCC2CNCCC2c2ccc(F)cc2)ccc1OC1OC(C(=O)O)C(O)C(O)C1O", "properties": {"plogp": {"source": -2.14, "target": 0.91, "change": 3.05}, "qed": {"source": 0.35, "target": 0.88, "change": 0.53}, "drd2": {"source": 0.04, "target": 0.49, "change": 0.45}, "bbbp": {"source": 0.37, "target": 0.93, "change": ... | bbbp+drd2+plogp | COc1cc(OCC2CNCCC2c2ccc(F)cc2)ccc1OC1OC(C(=O)O)C(O)C(O)C1O | COc1ccc(OCC2CNCCC2c2ccc(F)cc2)cc1O | {
"plogp": {
"source": -2.14,
"target": 0.91,
"change": 3.05
},
"qed": {
"source": 0.35,
"target": 0.88,
"change": 0.53
},
"drd2": {
"source": 0.04,
"target": 0.49,
"change": 0.45
},
"bbbp": {
"source": 0.37,
"target": 0.93,
"change": 0.56
},
"mutagenici... | 5 | train | seen | COc1ccc(OCC2CNCCC2c2ccc(F)cc2)cc1O | bbbp+drd2+plogp |
mumoinstruct:train:a1563d94f063f44e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCn1ncnn1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient ... | <SMILES> COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCC(F)(F)CC1 </SMILES> | {"source_smiles": "COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCn1ncnn1", "properties": {"plogp": {"source": 0.74, "target": 2.44, "change": 1.7}, "qed": {"source": 0.34, "target": 0.32, "change": -0.02}, "drd2": {"source": 0.01, "target": 0.23, "change": 0.22}, "bbbp": {"source": 0.55, "target": 0.85, "change"... | bbbp+drd2+plogp | COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCn1ncnn1 | COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCC(F)(F)CC1 | {
"plogp": {
"source": 0.74,
"target": 2.44,
"change": 1.7
},
"qed": {
"source": 0.34,
"target": 0.32,
"change": -0.02
},
"drd2": {
"source": 0.01,
"target": 0.23,
"change": 0.22
},
"bbbp": {
"source": 0.55,
"target": 0.85,
"change": 0.3
},
"mutagenicity... | 1 | train | seen | COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCC(F)(F)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:258cbd34ce4a0295 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(N2CCOCC2)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (... | <SMILES> O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccnc2ccccc12 </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(N2CCOCC2)nc1", "properties": {"plogp": {"source": 0.71, "target": 1.79, "change": 1.08}, "qed": {"source": 0.6, "target": 0.57, "change": -0.03}, "drd2": {"source": 0.46, "target": 0.98, "change": 0.52}, "bbbp": {"source": 0.67, "target": 0.91, "change":... | bbbp+drd2+plogp | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(N2CCOCC2)nc1 | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccnc2ccccc12 | {
"plogp": {
"source": 0.71,
"target": 1.79,
"change": 1.08
},
"qed": {
"source": 0.6,
"target": 0.57,
"change": -0.03
},
"drd2": {
"source": 0.46,
"target": 0.98,
"change": 0.52
},
"bbbp": {
"source": 0.67,
"target": 0.91,
"change": 0.24
},
"mutagenicit... | 1 | train | seen | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccnc2ccccc12 | bbbp+drd2+plogp |
mumoinstruct:train:fd14eb8ec0632a66 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1c(Nc2c(C#N)cncc2C=CCCN2CCC(O)CC2)ccc2[nH]ccc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized ... | <SMILES> Cc1c(Nc2c(C#N)cncc2C=CCCN2CCC(c3ccccc3)CC2)ccc2[nH]ccc12 </SMILES> | {"source_smiles": "Cc1c(Nc2c(C#N)cncc2C=CCCN2CCC(O)CC2)ccc2[nH]ccc12", "properties": {"plogp": {"source": 1.63, "target": 3.42, "change": 1.79}, "qed": {"source": 0.57, "target": 0.32, "change": -0.25}, "drd2": {"source": 0.31, "target": 0.75, "change": 0.44}, "bbbp": {"source": 0.69, "target": 0.89, "change": 0.2}, "m... | bbbp+drd2+plogp | Cc1c(Nc2c(C#N)cncc2C=CCCN2CCC(O)CC2)ccc2[nH]ccc12 | Cc1c(Nc2c(C#N)cncc2C=CCCN2CCC(c3ccccc3)CC2)ccc2[nH]ccc12 | {
"plogp": {
"source": 1.63,
"target": 3.42,
"change": 1.79
},
"qed": {
"source": 0.57,
"target": 0.32,
"change": -0.25
},
"drd2": {
"source": 0.31,
"target": 0.75,
"change": 0.44
},
"bbbp": {
"source": 0.69,
"target": 0.89,
"change": 0.2
},
"mutagenicit... | 1 | train | seen | Cc1c(Nc2c(C#N)cncc2C=CCCN2CCC(c3ccccc3)CC2)ccc2[nH]ccc12 | bbbp+drd2+plogp |
mumoinstruct:train:b4053e17479c2ada | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(O)CC3)cc21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)... | <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(O)CC3)cc21", "properties": {"plogp": {"source": 0.51, "target": 1.67, "change": 1.16}, "qed": {"source": 0.89, "target": 0.7, "change": -0.19}, "drd2": {"source": 0.0, "target": 0.68, "change": 0.68}, "bbbp": {"source": 0.36, "target": 0.56, "change": 0.2}, "mutageni... | bbbp+drd2+plogp | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(O)CC3)cc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | {
"plogp": {
"source": 0.51,
"target": 1.67,
"change": 1.16
},
"qed": {
"source": 0.89,
"target": 0.7,
"change": -0.19
},
"drd2": {
"source": 0,
"target": 0.68,
"change": 0.68
},
"bbbp": {
"source": 0.36,
"target": 0.56,
"change": 0.2
},
"mutagenicity": ... | 5 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | bbbp+drd2+plogp |
mumoinstruct:train:268957959731f8f0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CC(C)=NO)CC3)cc21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalize... | <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CC(C)=NO)CC3)cc21", "properties": {"plogp": {"source": 0.21, "target": 1.67, "change": 1.46}, "qed": {"source": 0.46, "target": 0.7, "change": 0.24}, "drd2": {"source": 0.03, "target": 0.68, "change": 0.65}, "bbbp": {"source": 0.34, "target": 0.56, "change": 0.22}, "... | bbbp+drd2+plogp | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CC(C)=NO)CC3)cc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | {
"plogp": {
"source": 0.21,
"target": 1.67,
"change": 1.46
},
"qed": {
"source": 0.46,
"target": 0.7,
"change": 0.24
},
"drd2": {
"source": 0.03,
"target": 0.68,
"change": 0.65
},
"bbbp": {
"source": 0.34,
"target": 0.56,
"change": 0.22
},
"mutagenicity... | 0 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | bbbp+drd2+plogp |
mumoinstruct:train:d594c3d864e45f6a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CC1OC(CO)C(O)C(O)C1O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coef... | <SMILES> CN(C)c1cccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)c1 </SMILES> | {"source_smiles": "O=C(CC1OC(CO)C(O)C(O)C1O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -23.42, "target": -19.66, "change": 3.76}, "qed": {"source": 0.23, "target": 0.6, "change": 0.37}, "drd2": {"source": 0.03, "target": 0.48, "change": 0.45}, "bbbp": {"source": 0.32, "target": 0.9... | bbbp+drd2+plogp | O=C(CC1OC(CO)C(O)C(O)C1O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | CN(C)c1cccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)c1 | {
"plogp": {
"source": -23.42,
"target": -19.66,
"change": 3.76
},
"qed": {
"source": 0.23,
"target": 0.6,
"change": 0.37
},
"drd2": {
"source": 0.03,
"target": 0.48,
"change": 0.45
},
"bbbp": {
"source": 0.32,
"target": 0.9,
"change": 0.58
},
"mutagenic... | 5 | train | seen | CN(C)c1cccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)c1 | bbbp+drd2+plogp |
mumoinstruct:train:079fda36a1519640 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)CC1CC(O)C(O)CN1C3 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized... | <SMILES> COc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)CC1CN(C2CC2)CN1C3 </SMILES> | {"source_smiles": "COc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)CC1CC(O)C(O)CN1C3", "properties": {"plogp": {"source": -0.22, "target": 1.16, "change": 1.38}, "qed": {"source": 0.65, "target": 0.61, "change": -0.04}, "drd2": {"source": 0.06, "target": 0.28, "change": 0.22}, "bbbp": {"source": 0.71, "target": 0.98, "change": 0.27},... | bbbp+drd2+plogp | COc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)CC1CC(O)C(O)CN1C3 | COc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)CC1CN(C2CC2)CN1C3 | {
"plogp": {
"source": -0.22,
"target": 1.16,
"change": 1.38
},
"qed": {
"source": 0.65,
"target": 0.61,
"change": -0.04
},
"drd2": {
"source": 0.06,
"target": 0.28,
"change": 0.22
},
"bbbp": {
"source": 0.71,
"target": 0.98,
"change": 0.27
},
"mutagenic... | 1 | train | seen | COc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)CC1CN(C2CC2)CN1C3 | bbbp+drd2+plogp |
mumoinstruct:train:58b36c60e7ad35ca | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cnc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partit... | <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc[nH]5)CC4)cccc3[nH]2)cc1 </SMILES> | {"source_smiles": "CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cnc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1", "properties": {"plogp": {"source": 1.39, "target": 2.69, "change": 1.3}, "qed": {"source": 0.32, "target": 0.48, "change": 0.16}, "drd2": {"source": 0.17, "target": 0.95, "change": 0.78}, "bbbp": {"source": 0.51, "target":... | bbbp+drd2+plogp | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cnc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1 | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc[nH]5)CC4)cccc3[nH]2)cc1 | {
"plogp": {
"source": 1.39,
"target": 2.69,
"change": 1.3
},
"qed": {
"source": 0.32,
"target": 0.48,
"change": 0.16
},
"drd2": {
"source": 0.17,
"target": 0.95,
"change": 0.78
},
"bbbp": {
"source": 0.51,
"target": 0.89,
"change": 0.38
},
"mutagenicity... | 1 | train | seen | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc[nH]5)CC4)cccc3[nH]2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:43480ac08d6aa557 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(CO)C(=O)O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pen... | <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN </SMILES> | {"source_smiles": "Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(CO)C(=O)O", "properties": {"plogp": {"source": -1.79, "target": -0.6, "change": 1.19}, "qed": {"source": 0.4, "target": 0.78, "change": 0.38}, "drd2": {"source": 0.02, "target": 0.37, "change": 0.35}, "bbbp": {"source": 0.11, "target": 0.69, "change": 0.... | bbbp+drd2+plogp | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(CO)C(=O)O | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN | {
"plogp": {
"source": -1.79,
"target": -0.6,
"change": 1.19
},
"qed": {
"source": 0.4,
"target": 0.78,
"change": 0.38
},
"drd2": {
"source": 0.02,
"target": 0.37,
"change": 0.35
},
"bbbp": {
"source": 0.11,
"target": 0.69,
"change": 0.58
},
"mutagenicit... | 2 | train | seen | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN | bbbp+drd2+plogp |
mumoinstruct:train:28958b11f417221f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NCCc1ccc(O)c2nc(O)sc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your response should ... | <SMILES> CCCN(CCC)CCc1ccc(O)c2nc(O)sc12 </SMILES> | {"source_smiles": "NCCc1ccc(O)c2nc(O)sc12", "properties": {"plogp": {"source": -0.7, "target": 0.98, "change": 1.68}, "qed": {"source": 0.7, "target": 0.82, "change": 0.12}, "drd2": {"source": 0.48, "target": 0.9, "change": 0.42}, "bbbp": {"source": 0.43, "target": 0.91, "change": 0.48}, "mutagenicity": {"source": 0.41... | bbbp+drd2+plogp | NCCc1ccc(O)c2nc(O)sc12 | CCCN(CCC)CCc1ccc(O)c2nc(O)sc12 | {
"plogp": {
"source": -0.7,
"target": 0.98,
"change": 1.68
},
"qed": {
"source": 0.7,
"target": 0.82,
"change": 0.12
},
"drd2": {
"source": 0.48,
"target": 0.9,
"change": 0.42
},
"bbbp": {
"source": 0.43,
"target": 0.91,
"change": 0.48
},
"mutagenicity"... | 2 | train | seen | CCCN(CCC)CCc1ccc(O)c2nc(O)sc12 | bbbp+drd2+plogp |
mumoinstruct:train:6109eec44684090e | 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(NCC2CCN(CCc3c[nH]c4ccc(-n5cnnc5)cc34)C2)cc1 </SMILES> | {"source_smiles": "OC1CCN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1", "properties": {"plogp": {"source": -0.59, "target": 1.15, "change": 1.74}, "qed": {"source": 0.76, "target": 0.51, "change": -0.25}, "drd2": {"source": 0.18, "target": 0.39, "change": 0.21}, "bbbp": {"source": 0.52, "target": 0.95, "change": 0.43}, "mutagenici... | bbbp+drd2+plogp | OC1CCN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1 | c1ccc(NCC2CCN(CCc3c[nH]c4ccc(-n5cnnc5)cc34)C2)cc1 | {
"plogp": {
"source": -0.59,
"target": 1.15,
"change": 1.74
},
"qed": {
"source": 0.76,
"target": 0.51,
"change": -0.25
},
"drd2": {
"source": 0.18,
"target": 0.39,
"change": 0.21
},
"bbbp": {
"source": 0.52,
"target": 0.95,
"change": 0.43
},
"mutagenic... | 2 | train | seen | c1ccc(NCC2CCN(CCc3c[nH]c4ccc(-n5cnnc5)cc34)C2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:8e81744b63088e26 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccn[nH]5)C4)CC3C(=O)O)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (p... | <SMILES> COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5cc(F)cc(F)c5F)C4)CC3C(=O)O)c2c1 </SMILES> | {"source_smiles": "COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccn[nH]5)C4)CC3C(=O)O)c2c1", "properties": {"plogp": {"source": 0.09, "target": 1.32, "change": 1.23}, "qed": {"source": 0.47, "target": 0.38, "change": -0.09}, "drd2": {"source": 0.29, "target": 0.71, "change": 0.42}, "bbbp": {"source": 0.62, "target": 0.92, "change":... | bbbp+drd2+plogp | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccn[nH]5)C4)CC3C(=O)O)c2c1 | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5cc(F)cc(F)c5F)C4)CC3C(=O)O)c2c1 | {
"plogp": {
"source": 0.09,
"target": 1.32,
"change": 1.23
},
"qed": {
"source": 0.47,
"target": 0.38,
"change": -0.09
},
"drd2": {
"source": 0.29,
"target": 0.71,
"change": 0.42
},
"bbbp": {
"source": 0.62,
"target": 0.92,
"change": 0.3
},
"mutagenicit... | 5 | train | seen | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5cc(F)cc(F)c5F)C4)CC3C(=O)O)c2c1 | bbbp+drd2+plogp |
mumoinstruct:train:a0e77810b16285db | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COS(=O)(=O)c1ccc(CN2CCN(c3ccc(OC(C)C)c(NC(=O)c4cnccn4)c3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffici... | <SMILES> CC(C)Oc1ccc(N2CCN(Cc3ccc(Cl)cc3)CC2)cc1NC(=O)c1cnccn1 </SMILES> | {"source_smiles": "COS(=O)(=O)c1ccc(CN2CCN(c3ccc(OC(C)C)c(NC(=O)c4cnccn4)c3)CC2)cc1", "properties": {"plogp": {"source": 1.28, "target": 2.54, "change": 1.26}, "qed": {"source": 0.42, "target": 0.55, "change": 0.13}, "drd2": {"source": 0.03, "target": 0.41, "change": 0.38}, "bbbp": {"source": 0.44, "target": 0.7, "chan... | bbbp+drd2+plogp | COS(=O)(=O)c1ccc(CN2CCN(c3ccc(OC(C)C)c(NC(=O)c4cnccn4)c3)CC2)cc1 | CC(C)Oc1ccc(N2CCN(Cc3ccc(Cl)cc3)CC2)cc1NC(=O)c1cnccn1 | {
"plogp": {
"source": 1.28,
"target": 2.54,
"change": 1.26
},
"qed": {
"source": 0.42,
"target": 0.55,
"change": 0.13
},
"drd2": {
"source": 0.03,
"target": 0.41,
"change": 0.38
},
"bbbp": {
"source": 0.44,
"target": 0.7,
"change": 0.26
},
"mutagenicity... | 0 | train | seen | CC(C)Oc1ccc(N2CCN(Cc3ccc(Cl)cc3)CC2)cc1NC(=O)c1cnccn1 | bbbp+drd2+plogp |
mumoinstruct:train:23a3ceb0590dc963 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#Cc1ccnc(N2CCN(C3CNC(C(=O)N4CCSC4)C3)CC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)... | <SMILES> O=C(C1CC(N2CCN(c3nccc4ccccc34)CC2)CN1)N1CCSC1 </SMILES> | {"source_smiles": "N#Cc1ccnc(N2CCN(C3CNC(C(=O)N4CCSC4)C3)CC2)c1", "properties": {"plogp": {"source": -1.96, "target": -0.85, "change": 1.11}, "qed": {"source": 0.82, "target": 0.85, "change": 0.03}, "drd2": {"source": 0.09, "target": 0.66, "change": 0.57}, "bbbp": {"source": 0.62, "target": 0.91, "change": 0.29}, "muta... | bbbp+drd2+plogp | N#Cc1ccnc(N2CCN(C3CNC(C(=O)N4CCSC4)C3)CC2)c1 | O=C(C1CC(N2CCN(c3nccc4ccccc34)CC2)CN1)N1CCSC1 | {
"plogp": {
"source": -1.96,
"target": -0.85,
"change": 1.11
},
"qed": {
"source": 0.82,
"target": 0.85,
"change": 0.03
},
"drd2": {
"source": 0.09,
"target": 0.66,
"change": 0.57
},
"bbbp": {
"source": 0.62,
"target": 0.91,
"change": 0.29
},
"mutagenic... | 5 | train | seen | O=C(C1CC(N2CCN(c3nccc4ccccc34)CC2)CN1)N1CCSC1 | bbbp+drd2+plogp |
mumoinstruct:train:a4029a33fc4284b0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC12CCC3c4cc(C=O)c(O)c(C=O)c4CCC3C1CCC2=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Yo... | <SMILES> CC12CCC3c4cc(Br)c(O)c(Br)c4CCC3C1CCC2=O </SMILES> | {"source_smiles": "CC12CCC3c4cc(C=O)c(O)c(C=O)c4CCC3C1CCC2=O", "properties": {"plogp": {"source": -0.35, "target": 1.17, "change": 1.52}, "qed": {"source": 0.85, "target": 0.61, "change": -0.24}, "drd2": {"source": 0.02, "target": 0.24, "change": 0.22}, "bbbp": {"source": 0.65, "target": 0.91, "change": 0.26}, "mutagen... | bbbp+drd2+plogp | CC12CCC3c4cc(C=O)c(O)c(C=O)c4CCC3C1CCC2=O | CC12CCC3c4cc(Br)c(O)c(Br)c4CCC3C1CCC2=O | {
"plogp": {
"source": -0.35,
"target": 1.17,
"change": 1.52
},
"qed": {
"source": 0.85,
"target": 0.61,
"change": -0.24
},
"drd2": {
"source": 0.02,
"target": 0.24,
"change": 0.22
},
"bbbp": {
"source": 0.65,
"target": 0.91,
"change": 0.26
},
"mutagenic... | 0 | train | seen | CC12CCC3c4cc(Br)c(O)c(Br)c4CCC3C1CCC2=O | bbbp+drd2+plogp |
mumoinstruct:train:a69d16a17650aa87 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N=C(N)NCCOCCOCCNC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (p... | <SMILES> O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccc(Br)cc1 </SMILES> | {"source_smiles": "N=C(N)NCCOCCOCCNC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -21.71, "target": -19.07, "change": 2.64}, "qed": {"source": 0.13, "target": 0.57, "change": 0.44}, "drd2": {"source": 0.04, "target": 0.95, "change": 0.91}, "bbbp": {"source": 0.48, "target": 0.82, "chang... | bbbp+drd2+plogp | N=C(N)NCCOCCOCCNC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccc(Br)cc1 | {
"plogp": {
"source": -21.71,
"target": -19.07,
"change": 2.64
},
"qed": {
"source": 0.13,
"target": 0.57,
"change": 0.44
},
"drd2": {
"source": 0.04,
"target": 0.95,
"change": 0.91
},
"bbbp": {
"source": 0.48,
"target": 0.82,
"change": 0.34
},
"mutagen... | 4 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccc(Br)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:8362ee2652ba8a60 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cc(C(=O)NCCO)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized lo... | <SMILES> CCn1cc(C(=O)NCCc2ccccc2)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)NCCO)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21", "properties": {"plogp": {"source": -0.34, "target": 1.35, "change": 1.69}, "qed": {"source": 0.8, "target": 0.65, "change": -0.15}, "drd2": {"source": 0.13, "target": 0.48, "change": 0.35}, "bbbp": {"source": 0.59, "target": 0.84, "change": 0.25}, "mu... | bbbp+drd2+plogp | CCn1cc(C(=O)NCCO)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 | CCn1cc(C(=O)NCCc2ccccc2)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 | {
"plogp": {
"source": -0.34,
"target": 1.35,
"change": 1.69
},
"qed": {
"source": 0.8,
"target": 0.65,
"change": -0.15
},
"drd2": {
"source": 0.13,
"target": 0.48,
"change": 0.35
},
"bbbp": {
"source": 0.59,
"target": 0.84,
"change": 0.25
},
"mutagenici... | 0 | train | seen | CCn1cc(C(=O)NCCc2ccccc2)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 | bbbp+drd2+plogp |
mumoinstruct:train:96046095516277b7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(CO)(CO)CO)CC3)c(F)cc2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pena... | <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccc(CN5CCNCC5)cc4)CC3)c(F)cc2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(CO)(CO)CO)CC3)c(F)cc2c1=O", "properties": {"plogp": {"source": -1.49, "target": 1.01, "change": 2.5}, "qed": {"source": 0.48, "target": 0.5, "change": 0.02}, "drd2": {"source": 0.05, "target": 0.7, "change": 0.65}, "bbbp": {"source": 0.24, "target": 0.51, "change": 0.27}... | bbbp+drd2+plogp | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(CO)(CO)CO)CC3)c(F)cc2c1=O | O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccc(CN5CCNCC5)cc4)CC3)c(F)cc2c1=O | {
"plogp": {
"source": -1.49,
"target": 1.01,
"change": 2.5
},
"qed": {
"source": 0.48,
"target": 0.5,
"change": 0.02
},
"drd2": {
"source": 0.05,
"target": 0.7,
"change": 0.65
},
"bbbp": {
"source": 0.24,
"target": 0.51,
"change": 0.27
},
"mutagenicity"... | 4 | train | seen | O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccc(CN5CCNCC5)cc4)CC3)c(F)cc2c1=O | bbbp+drd2+plogp |
mumoinstruct:train:f951f2acb7a7465d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1cnc(N2CCOCC2)cn1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (... | <SMILES> O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccccc1 </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1cnc(N2CCOCC2)cn1", "properties": {"plogp": {"source": 0.14, "target": 1.64, "change": 1.5}, "qed": {"source": 0.59, "target": 0.75, "change": 0.16}, "drd2": {"source": 0.3, "target": 1.0, "change": 0.7}, "bbbp": {"source": 0.68, "target": 0.94, "change": 0.2... | bbbp+drd2+plogp | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1cnc(N2CCOCC2)cn1 | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccccc1 | {
"plogp": {
"source": 0.14,
"target": 1.64,
"change": 1.5
},
"qed": {
"source": 0.59,
"target": 0.75,
"change": 0.16
},
"drd2": {
"source": 0.3,
"target": 1,
"change": 0.7
},
"bbbp": {
"source": 0.68,
"target": 0.94,
"change": 0.26
},
"mutagenicity": {
... | 0 | train | seen | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccccc1 | bbbp+drd2+plogp |
mumoinstruct:train:4487cf0d2778acd4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=S1(=O)CC(N2CCN(CCO)CC2)CN1Cc1cn(Cc2cccc(Cl)c2)nn1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalize... | <SMILES> Cc1cccc(CN2CCN(C3CN(Cc4cn(Cc5ccc(Cl)cc5)nn4)S(=O)(=O)C3)CC2)c1 </SMILES> | {"source_smiles": "O=S1(=O)CC(N2CCN(CCO)CC2)CN1Cc1cn(Cc2cccc(Cl)c2)nn1", "properties": {"plogp": {"source": -1.76, "target": 0.13, "change": 1.89}, "qed": {"source": 0.63, "target": 0.48, "change": -0.15}, "drd2": {"source": 0.05, "target": 0.28, "change": 0.23}, "bbbp": {"source": 0.59, "target": 0.83, "change": 0.24}... | bbbp+drd2+plogp | O=S1(=O)CC(N2CCN(CCO)CC2)CN1Cc1cn(Cc2cccc(Cl)c2)nn1 | Cc1cccc(CN2CCN(C3CN(Cc4cn(Cc5ccc(Cl)cc5)nn4)S(=O)(=O)C3)CC2)c1 | {
"plogp": {
"source": -1.76,
"target": 0.13,
"change": 1.89
},
"qed": {
"source": 0.63,
"target": 0.48,
"change": -0.15
},
"drd2": {
"source": 0.05,
"target": 0.28,
"change": 0.23
},
"bbbp": {
"source": 0.59,
"target": 0.83,
"change": 0.24
},
"mutagenic... | 0 | train | seen | Cc1cccc(CN2CCN(C3CN(Cc4cn(Cc5ccc(Cl)cc5)nn4)S(=O)(=O)C3)CC2)c1 | bbbp+drd2+plogp |
mumoinstruct:train:957858a5e0e7d515 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1C(=O)C(=O)c2cc(-c3cc4ncn(C)c(=O)c4c(NC4CCOC4)n3)ccc21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pen... | <SMILES> CN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(NC4CCOC4)n3)cc2F)CC1 </SMILES> | {"source_smiles": "CN1C(=O)C(=O)c2cc(-c3cc4ncn(C)c(=O)c4c(NC4CCOC4)n3)ccc21", "properties": {"plogp": {"source": -0.87, "target": 0.4, "change": 1.27}, "qed": {"source": 0.66, "target": 0.68, "change": 0.02}, "drd2": {"source": 0.0, "target": 0.58, "change": 0.58}, "bbbp": {"source": 0.49, "target": 0.88, "change": 0.3... | bbbp+drd2+plogp | CN1C(=O)C(=O)c2cc(-c3cc4ncn(C)c(=O)c4c(NC4CCOC4)n3)ccc21 | CN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(NC4CCOC4)n3)cc2F)CC1 | {
"plogp": {
"source": -0.87,
"target": 0.4,
"change": 1.27
},
"qed": {
"source": 0.66,
"target": 0.68,
"change": 0.02
},
"drd2": {
"source": 0,
"target": 0.58,
"change": 0.58
},
"bbbp": {
"source": 0.49,
"target": 0.88,
"change": 0.39
},
"mutagenicity":... | 5 | train | seen | CN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(NC4CCOC4)n3)cc2F)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:6f47f812e30d03c5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(CCCn1ncnn1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penaliz... | <SMILES> CC(CCCN1CCc2ccccc2C1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 </SMILES> | {"source_smiles": "CC(CCCn1ncnn1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1", "properties": {"plogp": {"source": 0.66, "target": 2.63, "change": 1.97}, "qed": {"source": 0.51, "target": 0.37, "change": -0.14}, "drd2": {"source": 0.0, "target": 0.43, "change": 0.43}, "bbbp": {"source": 0.5, "target": 0.83, "change": 0.33}, ... | bbbp+drd2+plogp | CC(CCCn1ncnn1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 | CC(CCCN1CCc2ccccc2C1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 | {
"plogp": {
"source": 0.66,
"target": 2.63,
"change": 1.97
},
"qed": {
"source": 0.51,
"target": 0.37,
"change": -0.14
},
"drd2": {
"source": 0,
"target": 0.43,
"change": 0.43
},
"bbbp": {
"source": 0.5,
"target": 0.83,
"change": 0.33
},
"mutagenicity":... | 1 | train | seen | CC(CCCN1CCc2ccccc2C1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:6acd4631c08da9a3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNc1nc(Nc2ccc(C(=O)N3CCC(O)C3)cc2OC)ncc1Br </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Y... | <SMILES> CNc1nc(Nc2ccc(C(=O)N3CCN(CC(F)(F)F)CC3)cc2OC)ncc1Br </SMILES> | {"source_smiles": "CNc1nc(Nc2ccc(C(=O)N3CCC(O)C3)cc2OC)ncc1Br", "properties": {"plogp": {"source": 0.26, "target": 1.41, "change": 1.15}, "qed": {"source": 0.68, "target": 0.63, "change": -0.05}, "drd2": {"source": 0.01, "target": 0.25, "change": 0.24}, "bbbp": {"source": 0.37, "target": 0.78, "change": 0.41}, "mutagen... | bbbp+drd2+plogp | CNc1nc(Nc2ccc(C(=O)N3CCC(O)C3)cc2OC)ncc1Br | CNc1nc(Nc2ccc(C(=O)N3CCN(CC(F)(F)F)CC3)cc2OC)ncc1Br | {
"plogp": {
"source": 0.26,
"target": 1.41,
"change": 1.15
},
"qed": {
"source": 0.68,
"target": 0.63,
"change": -0.05
},
"drd2": {
"source": 0.01,
"target": 0.25,
"change": 0.24
},
"bbbp": {
"source": 0.37,
"target": 0.78,
"change": 0.41
},
"mutagenici... | 0 | train | seen | CNc1nc(Nc2ccc(C(=O)N3CCN(CC(F)(F)F)CC3)cc2OC)ncc1Br | bbbp+drd2+plogp |
mumoinstruct:train:e62eca1e7445110e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1c(Nc2c(C#N)cncc2C=CCCN2CCC(O)C2)ccc2[nH]ccc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized l... | <SMILES> Cc1c(Nc2c(C#N)cncc2C=CCCN2CCN(c3ccccc3)CC2)ccc2[nH]ccc12 </SMILES> | {"source_smiles": "Cc1c(Nc2c(C#N)cncc2C=CCCN2CCC(O)C2)ccc2[nH]ccc12", "properties": {"plogp": {"source": 0.81, "target": 2.75, "change": 1.94}, "qed": {"source": 0.6, "target": 0.37, "change": -0.23}, "drd2": {"source": 0.18, "target": 0.63, "change": 0.45}, "bbbp": {"source": 0.53, "target": 0.77, "change": 0.24}, "mu... | bbbp+drd2+plogp | Cc1c(Nc2c(C#N)cncc2C=CCCN2CCC(O)C2)ccc2[nH]ccc12 | Cc1c(Nc2c(C#N)cncc2C=CCCN2CCN(c3ccccc3)CC2)ccc2[nH]ccc12 | {
"plogp": {
"source": 0.81,
"target": 2.75,
"change": 1.94
},
"qed": {
"source": 0.6,
"target": 0.37,
"change": -0.23
},
"drd2": {
"source": 0.18,
"target": 0.63,
"change": 0.45
},
"bbbp": {
"source": 0.53,
"target": 0.77,
"change": 0.24
},
"mutagenicit... | 2 | train | seen | Cc1c(Nc2c(C#N)cncc2C=CCCN2CCN(c3ccccc3)CC2)ccc2[nH]ccc12 | bbbp+drd2+plogp |
mumoinstruct:train:a8acf4edec8f838c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(C(C)=O)ccc1OCCCN1CC[NH+](C)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your r... | <SMILES> COc1cc(C(C)=O)ccc1OCCCN1CCC(C(c2ccccc2)c2ccccc2)CC1 </SMILES> | {"source_smiles": "COc1cc(C(C)=O)ccc1OCCCN1CC[NH+](C)CC1", "properties": {"plogp": {"source": -1.21, "target": 3.8, "change": 5.01}, "qed": {"source": 0.59, "target": 0.27, "change": -0.32}, "drd2": {"source": 0.02, "target": 0.32, "change": 0.3}, "bbbp": {"source": 0.65, "target": 0.91, "change": 0.26}, "mutagenicity"... | bbbp+drd2+plogp | COc1cc(C(C)=O)ccc1OCCCN1CC[NH+](C)CC1 | COc1cc(C(C)=O)ccc1OCCCN1CCC(C(c2ccccc2)c2ccccc2)CC1 | {
"plogp": {
"source": -1.21,
"target": 3.8,
"change": 5.01
},
"qed": {
"source": 0.59,
"target": 0.27,
"change": -0.32
},
"drd2": {
"source": 0.02,
"target": 0.32,
"change": 0.3
},
"bbbp": {
"source": 0.65,
"target": 0.91,
"change": 0.26
},
"mutagenicit... | 1 | train | seen | COc1cc(C(C)=O)ccc1OCCCN1CCC(C(c2ccccc2)c2ccccc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:15a147ddeb310d16 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NCC(N)=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penaliz... | <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN(C)C </SMILES> | {"source_smiles": "Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NCC(N)=O", "properties": {"plogp": {"source": -1.51, "target": -0.19, "change": 1.32}, "qed": {"source": 0.53, "target": 0.83, "change": 0.3}, "drd2": {"source": 0.01, "target": 0.36, "change": 0.35}, "bbbp": {"source": 0.37, "target": 0.8, "change": 0.43},... | bbbp+drd2+plogp | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NCC(N)=O | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN(C)C | {
"plogp": {
"source": -1.51,
"target": -0.19,
"change": 1.32
},
"qed": {
"source": 0.53,
"target": 0.83,
"change": 0.3
},
"drd2": {
"source": 0.01,
"target": 0.36,
"change": 0.35
},
"bbbp": {
"source": 0.37,
"target": 0.8,
"change": 0.43
},
"mutagenicit... | 2 | train | seen | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN(C)C | bbbp+drd2+plogp |
mumoinstruct:train:365fa79167b0b885 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC1(C(=O)NC(CS(N)(=O)=O)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient... | <SMILES> CN(C)CCC(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1 </SMILES> | {"source_smiles": "NC1(C(=O)NC(CS(N)(=O)=O)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1", "properties": {"plogp": {"source": -1.25, "target": 0.07, "change": 1.32}, "qed": {"source": 0.41, "target": 0.51, "change": 0.1}, "drd2": {"source": 0.0, "target": 0.21, "change": 0.21}, "bbbp": {"source": 0.62, "target": 0.83, "change"... | bbbp+drd2+plogp | NC1(C(=O)NC(CS(N)(=O)=O)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 | CN(C)CCC(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1 | {
"plogp": {
"source": -1.25,
"target": 0.07,
"change": 1.32
},
"qed": {
"source": 0.41,
"target": 0.51,
"change": 0.1
},
"drd2": {
"source": 0,
"target": 0.21,
"change": 0.21
},
"bbbp": {
"source": 0.62,
"target": 0.83,
"change": 0.21
},
"mutagenicity":... | 5 | train | seen | CN(C)CCC(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:4b50b4a42196b0d5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient... | <SMILES> O=C(Cc1cc2ccccc2cn1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -19.5, "change": 2.1}, "qed": {"source": 0.34, "target": 0.49, "change": 0.15}, "drd2": {"source": 0.06, "target": 0.62, "change": 0.56}, "bbbp": {"source": 0.52, "target": 0.83, "chang... | bbbp+drd2+plogp | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | O=C(Cc1cc2ccccc2cn1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -21.6,
"target": -19.5,
"change": 2.1
},
"qed": {
"source": 0.34,
"target": 0.49,
"change": 0.15
},
"drd2": {
"source": 0.06,
"target": 0.62,
"change": 0.56
},
"bbbp": {
"source": 0.52,
"target": 0.83,
"change": 0.31
},
"mutagenici... | 5 | train | seen | O=C(Cc1cc2ccccc2cn1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | bbbp+drd2+plogp |
mumoinstruct:train:e3c479adbea16d1b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC(C)N1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized l... | <SMILES> C=CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 </SMILES> | {"source_smiles": "CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC(C)N1", "properties": {"plogp": {"source": -0.3, "target": 0.83, "change": 1.13}, "qed": {"source": 0.88, "target": 0.82, "change": -0.06}, "drd2": {"source": 0.02, "target": 0.4, "change": 0.38}, "bbbp": {"source": 0.34, "target": 0.61, "change": 0.27}, "mu... | bbbp+drd2+plogp | CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC(C)N1 | C=CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | {
"plogp": {
"source": -0.3,
"target": 0.83,
"change": 1.13
},
"qed": {
"source": 0.88,
"target": 0.82,
"change": -0.06
},
"drd2": {
"source": 0.02,
"target": 0.4,
"change": 0.38
},
"bbbp": {
"source": 0.34,
"target": 0.61,
"change": 0.27
},
"mutagenicit... | 5 | train | seen | C=CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:a74e4218f611c0b6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(C(O)CO)N1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pen... | <SMILES> O=C1OC(COc2ccon2)CN1c1cc(F)c(C2=CCN(Cc3ccccc3)CC2)c(F)c1 </SMILES> | {"source_smiles": "O=C(C(O)CO)N1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1", "properties": {"plogp": {"source": -1.68, "target": 1.34, "change": 3.02}, "qed": {"source": 0.63, "target": 0.5, "change": -0.13}, "drd2": {"source": 0.02, "target": 0.44, "change": 0.42}, "bbbp": {"source": 0.58, "target": 0.91, "change": 0... | bbbp+drd2+plogp | O=C(C(O)CO)N1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 | O=C1OC(COc2ccon2)CN1c1cc(F)c(C2=CCN(Cc3ccccc3)CC2)c(F)c1 | {
"plogp": {
"source": -1.68,
"target": 1.34,
"change": 3.02
},
"qed": {
"source": 0.63,
"target": 0.5,
"change": -0.13
},
"drd2": {
"source": 0.02,
"target": 0.44,
"change": 0.42
},
"bbbp": {
"source": 0.58,
"target": 0.91,
"change": 0.33
},
"mutagenici... | 5 | train | seen | O=C1OC(COc2ccon2)CN1c1cc(F)c(C2=CCN(Cc3ccccc3)CC2)c(F)c1 | bbbp+drd2+plogp |
mumoinstruct:train:5aeaa908d12d98c1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OCCOc1cccc(CN2CCC(Nc3ccc4[nH]ncc4c3)C2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Yo... | <SMILES> Clc1cccc(CN2CCC(Nc3ccc4[nH]ncc4c3)C2)c1 </SMILES> | {"source_smiles": "OCCOc1cccc(CN2CCC(Nc3ccc4[nH]ncc4c3)C2)c1", "properties": {"plogp": {"source": 0.66, "target": 1.69, "change": 1.03}, "qed": {"source": 0.61, "target": 0.76, "change": 0.15}, "drd2": {"source": 0.4, "target": 0.66, "change": 0.26}, "bbbp": {"source": 0.77, "target": 0.98, "change": 0.21}, "mutagenici... | bbbp+drd2+plogp | OCCOc1cccc(CN2CCC(Nc3ccc4[nH]ncc4c3)C2)c1 | Clc1cccc(CN2CCC(Nc3ccc4[nH]ncc4c3)C2)c1 | {
"plogp": {
"source": 0.66,
"target": 1.69,
"change": 1.03
},
"qed": {
"source": 0.61,
"target": 0.76,
"change": 0.15
},
"drd2": {
"source": 0.4,
"target": 0.66,
"change": 0.26
},
"bbbp": {
"source": 0.77,
"target": 0.98,
"change": 0.21
},
"mutagenicity... | 5 | train | seen | Clc1cccc(CN2CCC(Nc3ccc4[nH]ncc4c3)C2)c1 | bbbp+drd2+plogp |
mumoinstruct:train:dfacfb0099255a3e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C=CCc1ccccc1OCC(O)CN1CCN(CCO)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your respon... | <SMILES> C=CCc1ccccc1OCC(O)CN1CCN(c2ccccc2)CC1 </SMILES> | {"source_smiles": "C=CCc1ccccc1OCC(O)CN1CCN(CCO)CC1", "properties": {"plogp": {"source": -0.53, "target": 1.2, "change": 1.73}, "qed": {"source": 0.66, "target": 0.74, "change": 0.08}, "drd2": {"source": 0.0, "target": 0.44, "change": 0.44}, "bbbp": {"source": 0.63, "target": 0.87, "change": 0.24}, "mutagenicity": {"so... | bbbp+drd2+plogp | C=CCc1ccccc1OCC(O)CN1CCN(CCO)CC1 | C=CCc1ccccc1OCC(O)CN1CCN(c2ccccc2)CC1 | {
"plogp": {
"source": -0.53,
"target": 1.2,
"change": 1.73
},
"qed": {
"source": 0.66,
"target": 0.74,
"change": 0.08
},
"drd2": {
"source": 0,
"target": 0.44,
"change": 0.44
},
"bbbp": {
"source": 0.63,
"target": 0.87,
"change": 0.24
},
"mutagenicity":... | 0 | train | seen | C=CCc1ccccc1OCC(O)CN1CCN(c2ccccc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:fed0d0ba9e8c02e2 | 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)C2CCCO2)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)C2CCCO2)CC1", "properties": {"plogp": {"source": 0.05, "target": 1.32, "change": 1.27}, "qed": {"source": 0.64, "target": 0.7, "change": 0.06}, "drd2": {"source": 0.01, "target": 0.57, "change": 0.56}, "bbbp": {"source": 0.62, "target": 0.88, "change":... | bbbp+drd2+plogp | O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CCCO2)CC1 | CCCN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1 | {
"plogp": {
"source": 0.05,
"target": 1.32,
"change": 1.27
},
"qed": {
"source": 0.64,
"target": 0.7,
"change": 0.06
},
"drd2": {
"source": 0.01,
"target": 0.57,
"change": 0.56
},
"bbbp": {
"source": 0.62,
"target": 0.88,
"change": 0.26
},
"mutagenicity... | 1 | train | seen | CCCN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:637fb0164359438d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1NC1CCC(NC(=O)C2CCCN2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffi... | <SMILES> CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1NC1CCC(CN2CCN(C)CC2)CC1 </SMILES> | {"source_smiles": "CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1NC1CCC(NC(=O)C2CCCN2)CC1", "properties": {"plogp": {"source": 1.62, "target": 2.68, "change": 1.06}, "qed": {"source": 0.32, "target": 0.39, "change": 0.07}, "drd2": {"source": 0.05, "target": 0.32, "change": 0.27}, "bbbp": {"source": 0.37, "target": 0.77, "c... | bbbp+drd2+plogp | CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1NC1CCC(NC(=O)C2CCCN2)CC1 | CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1NC1CCC(CN2CCN(C)CC2)CC1 | {
"plogp": {
"source": 1.62,
"target": 2.68,
"change": 1.06
},
"qed": {
"source": 0.32,
"target": 0.39,
"change": 0.07
},
"drd2": {
"source": 0.05,
"target": 0.32,
"change": 0.27
},
"bbbp": {
"source": 0.37,
"target": 0.77,
"change": 0.4
},
"mutagenicity... | 1 | train | seen | CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1NC1CCC(CN2CCN(C)CC2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:7fbe4a68042f9946 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC(c2cc3c(-c4nc(NCc5ccc(S(N)(=O)=O)cc5)ccc4Cl)ccnc3[nH]2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffici... | <SMILES> CN1CCC(c2cc3c(-c4nc(NCc5cccc(F)c5)ccc4Cl)ccnc3[nH]2)CC1 </SMILES> | {"source_smiles": "CN1CCC(c2cc3c(-c4nc(NCc5ccc(S(N)(=O)=O)cc5)ccc4Cl)ccnc3[nH]2)CC1", "properties": {"plogp": {"source": 1.77, "target": 2.91, "change": 1.14}, "qed": {"source": 0.35, "target": 0.4, "change": 0.05}, "drd2": {"source": 0.43, "target": 0.84, "change": 0.41}, "bbbp": {"source": 0.65, "target": 0.88, "chan... | bbbp+drd2+plogp | CN1CCC(c2cc3c(-c4nc(NCc5ccc(S(N)(=O)=O)cc5)ccc4Cl)ccnc3[nH]2)CC1 | CN1CCC(c2cc3c(-c4nc(NCc5cccc(F)c5)ccc4Cl)ccnc3[nH]2)CC1 | {
"plogp": {
"source": 1.77,
"target": 2.91,
"change": 1.14
},
"qed": {
"source": 0.35,
"target": 0.4,
"change": 0.05
},
"drd2": {
"source": 0.43,
"target": 0.84,
"change": 0.41
},
"bbbp": {
"source": 0.65,
"target": 0.88,
"change": 0.23
},
"mutagenicity... | 5 | train | seen | CN1CCC(c2cc3c(-c4nc(NCc5cccc(F)c5)ccc4Cl)ccnc3[nH]2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:ae3459815756380d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CC(O)c2ncnc(N3CCN(C(=O)C(c4ccc(Cl)cc4)C4COCCN4)CC3)c21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pe... | <SMILES> CC1CC(O)c2ncnc(N3CCN(C(=O)C(CN4CCC(F)CC4)c4ccc(Cl)cc4)CC3)c21 </SMILES> | {"source_smiles": "CC1CC(O)c2ncnc(N3CCN(C(=O)C(c4ccc(Cl)cc4)C4COCCN4)CC3)c21", "properties": {"plogp": {"source": -1.26, "target": 0.06, "change": 1.32}, "qed": {"source": 0.71, "target": 0.68, "change": -0.03}, "drd2": {"source": 0.07, "target": 0.72, "change": 0.65}, "bbbp": {"source": 0.63, "target": 0.94, "change":... | bbbp+drd2+plogp | CC1CC(O)c2ncnc(N3CCN(C(=O)C(c4ccc(Cl)cc4)C4COCCN4)CC3)c21 | CC1CC(O)c2ncnc(N3CCN(C(=O)C(CN4CCC(F)CC4)c4ccc(Cl)cc4)CC3)c21 | {
"plogp": {
"source": -1.26,
"target": 0.06,
"change": 1.32
},
"qed": {
"source": 0.71,
"target": 0.68,
"change": -0.03
},
"drd2": {
"source": 0.07,
"target": 0.72,
"change": 0.65
},
"bbbp": {
"source": 0.63,
"target": 0.94,
"change": 0.31
},
"mutagenic... | 0 | train | seen | CC1CC(O)c2ncnc(N3CCN(C(=O)C(CN4CCC(F)CC4)c4ccc(Cl)cc4)CC3)c21 | bbbp+drd2+plogp |
mumoinstruct:train:52f701ed5e8ec85e | 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)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
... | <SMILES> CC(C)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 </SMILES> | {"source_smiles": "NC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1", "properties": {"plogp": {"source": 0.01, "target": 1.26, "change": 1.25}, "qed": {"source": 0.89, "target": 0.85, "change": -0.04}, "drd2": {"source": 0.01, "target": 0.44, "change": 0.43}, "bbbp": {"source": 0.35, "target": 0.68, "change": 0.33}, "mutage... | bbbp+drd2+plogp | NC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 | CC(C)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | {
"plogp": {
"source": 0.01,
"target": 1.26,
"change": 1.25
},
"qed": {
"source": 0.89,
"target": 0.85,
"change": -0.04
},
"drd2": {
"source": 0.01,
"target": 0.44,
"change": 0.43
},
"bbbp": {
"source": 0.35,
"target": 0.68,
"change": 0.33
},
"mutagenici... | 1 | train | seen | CC(C)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:729de6ec61f3b002 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNC(=O)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coe... | <SMILES> Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CC(F)F)CC1 </SMILES> | {"source_smiles": "Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNC(=O)C1", "properties": {"plogp": {"source": 2.1, "target": 3.57, "change": 1.47}, "qed": {"source": 0.29, "target": 0.23, "change": -0.06}, "drd2": {"source": 0.01, "target": 0.37, "change": 0.36}, "bbbp": {"source": 0.39, "target": 0.64,... | bbbp+drd2+plogp | Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNC(=O)C1 | Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CC(F)F)CC1 | {
"plogp": {
"source": 2.1,
"target": 3.57,
"change": 1.47
},
"qed": {
"source": 0.29,
"target": 0.23,
"change": -0.06
},
"drd2": {
"source": 0.01,
"target": 0.37,
"change": 0.36
},
"bbbp": {
"source": 0.39,
"target": 0.64,
"change": 0.25
},
"mutagenicit... | 5 | train | seen | Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CC(F)F)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:c247807435b62907 | 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)C2CCCO2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient ... | <SMILES> O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(CC2CC2)CC1 </SMILES> | {"source_smiles": "O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CCCO2)CC1", "properties": {"plogp": {"source": 0.05, "target": 1.23, "change": 1.18}, "qed": {"source": 0.64, "target": 0.69, "change": 0.05}, "drd2": {"source": 0.01, "target": 0.73, "change": 0.72}, "bbbp": {"source": 0.62, "target": 0.94, "change"... | bbbp+drd2+plogp | O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CCCO2)CC1 | O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(CC2CC2)CC1 | {
"plogp": {
"source": 0.05,
"target": 1.23,
"change": 1.18
},
"qed": {
"source": 0.64,
"target": 0.69,
"change": 0.05
},
"drd2": {
"source": 0.01,
"target": 0.73,
"change": 0.72
},
"bbbp": {
"source": 0.62,
"target": 0.94,
"change": 0.32
},
"mutagenicit... | 5 | train | seen | O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(CC2CC2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:0e60f17a8fa37b8a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your resp... | <SMILES> OC(CN1CCC(OCc2ccccc2F)CC1)(Cn1cncn1)c1ccc(F)cc1F </SMILES> | {"source_smiles": "OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F", "properties": {"plogp": {"source": -0.69, "target": 0.62, "change": 1.31}, "qed": {"source": 0.75, "target": 0.58, "change": -0.17}, "drd2": {"source": 0.01, "target": 0.34, "change": 0.33}, "bbbp": {"source": 0.67, "target": 0.91, "change": 0.24}, "mutagenicity":... | bbbp+drd2+plogp | OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F | OC(CN1CCC(OCc2ccccc2F)CC1)(Cn1cncn1)c1ccc(F)cc1F | {
"plogp": {
"source": -0.69,
"target": 0.62,
"change": 1.31
},
"qed": {
"source": 0.75,
"target": 0.58,
"change": -0.17
},
"drd2": {
"source": 0.01,
"target": 0.34,
"change": 0.33
},
"bbbp": {
"source": 0.67,
"target": 0.91,
"change": 0.24
},
"mutagenic... | 0 | train | seen | OC(CN1CCC(OCc2ccccc2F)CC1)(Cn1cncn1)c1ccc(F)cc1F | bbbp+drd2+plogp |
mumoinstruct:train:5724a9ac54497d66 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2nccc(C(O)CN3CCC(NC(=O)c4cc5cccnc5[nH]4)CC3)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pena... | <SMILES> CCc1cc(OC)c(C(=O)NC2CCN(CC(O)c3ccnc4ccc(OC)cc34)CC2)cc1Br </SMILES> | {"source_smiles": "COc1ccc2nccc(C(O)CN3CCC(NC(=O)c4cc5cccnc5[nH]4)CC3)c2c1", "properties": {"plogp": {"source": 0.62, "target": 1.67, "change": 1.05}, "qed": {"source": 0.42, "target": 0.44, "change": 0.02}, "drd2": {"source": 0.42, "target": 0.73, "change": 0.31}, "bbbp": {"source": 0.22, "target": 0.43, "change": 0.2... | bbbp+drd2+plogp | COc1ccc2nccc(C(O)CN3CCC(NC(=O)c4cc5cccnc5[nH]4)CC3)c2c1 | CCc1cc(OC)c(C(=O)NC2CCN(CC(O)c3ccnc4ccc(OC)cc34)CC2)cc1Br | {
"plogp": {
"source": 0.62,
"target": 1.67,
"change": 1.05
},
"qed": {
"source": 0.42,
"target": 0.44,
"change": 0.02
},
"drd2": {
"source": 0.42,
"target": 0.73,
"change": 0.31
},
"bbbp": {
"source": 0.22,
"target": 0.43,
"change": 0.21
},
"mutagenicit... | 0 | train | seen | CCc1cc(OC)c(C(=O)NC2CCN(CC(O)c3ccnc4ccc(OC)cc34)CC2)cc1Br | bbbp+drd2+plogp |
mumoinstruct:train:10a7c6ded8a7cf35 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(CC(=O)NCCO)c4ccccc43)CC2)C(C)C)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffic... | <SMILES> COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4cccnc4)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": 2.31, "change": 1.68}, "qed": {"source": 0.37, "target": 0.26, "change": -0.11}, "drd2": {"source": 0.06, "target": 0.27, "change": 0.21}, "bbbp": {"source": 0.39, "target": 0.73, "c... | bbbp+drd2+plogp | COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(CC(=O)NCCO)c4ccccc43)CC2)C(C)C)c1 | COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4cccnc4)c4ccccc43)CC2)C(C)C)c1 | {
"plogp": {
"source": 0.63,
"target": 2.31,
"change": 1.68
},
"qed": {
"source": 0.37,
"target": 0.26,
"change": -0.11
},
"drd2": {
"source": 0.06,
"target": 0.27,
"change": 0.21
},
"bbbp": {
"source": 0.39,
"target": 0.73,
"change": 0.34
},
"mutagenici... | 1 | train | seen | COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4cccnc4)c4ccccc43)CC2)C(C)C)c1 | bbbp+drd2+plogp |
mumoinstruct:train:7438e7db5d207240 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OCC1CCN(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> CN(Cc1ccccc1)C1CCN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1 </SMILES> | {"source_smiles": "OCC1CCN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1", "properties": {"plogp": {"source": -0.42, "target": 0.93, "change": 1.35}, "qed": {"source": 0.75, "target": 0.52, "change": -0.23}, "drd2": {"source": 0.21, "target": 0.84, "change": 0.63}, "bbbp": {"source": 0.73, "target": 0.94, "change": 0.21}, "mutagenic... | bbbp+drd2+plogp | OCC1CCN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1 | CN(Cc1ccccc1)C1CCN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1 | {
"plogp": {
"source": -0.42,
"target": 0.93,
"change": 1.35
},
"qed": {
"source": 0.75,
"target": 0.52,
"change": -0.23
},
"drd2": {
"source": 0.21,
"target": 0.84,
"change": 0.63
},
"bbbp": {
"source": 0.73,
"target": 0.94,
"change": 0.21
},
"mutagenic... | 2 | train | seen | CN(Cc1ccccc1)C1CCN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1 | bbbp+drd2+plogp |
mumoinstruct:train:faea8710df6b6bd2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(C)O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(C)O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.22, "target": 1.06, "change": 1.28}, "qed": {"source": 0.53, "target": 0.56, "change": 0.03}, "drd2": {"source": 0.23, "target": 0.57, "change": 0.34}, "bbbp": {"source": 0.35, "target": 0.86, "chang... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(C)O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.22,
"target": 1.06,
"change": 1.28
},
"qed": {
"source": 0.53,
"target": 0.56,
"change": 0.03
},
"drd2": {
"source": 0.23,
"target": 0.57,
"change": 0.34
},
"bbbp": {
"source": 0.35,
"target": 0.86,
"change": 0.51
},
"mutagenici... | 1 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:d534e7d5cb0cd8f9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC(CC[NH3+])N1CCN(C(=O)CC2CCCCO2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your r... | <SMILES> CCC(CCc1cccc(Br)c1)N1CCN(C(=O)CC2CCCCO2)CC1 </SMILES> | {"source_smiles": "CCC(CC[NH3+])N1CCN(C(=O)CC2CCCCO2)CC1", "properties": {"plogp": {"source": -1.89, "target": 1.38, "change": 3.27}, "qed": {"source": 0.78, "target": 0.64, "change": -0.14}, "drd2": {"source": 0.0, "target": 0.32, "change": 0.32}, "bbbp": {"source": 0.76, "target": 0.98, "change": 0.22}, "mutagenicity... | bbbp+drd2+plogp | CCC(CC[NH3+])N1CCN(C(=O)CC2CCCCO2)CC1 | CCC(CCc1cccc(Br)c1)N1CCN(C(=O)CC2CCCCO2)CC1 | {
"plogp": {
"source": -1.89,
"target": 1.38,
"change": 3.27
},
"qed": {
"source": 0.78,
"target": 0.64,
"change": -0.14
},
"drd2": {
"source": 0,
"target": 0.32,
"change": 0.32
},
"bbbp": {
"source": 0.76,
"target": 0.98,
"change": 0.22
},
"mutagenicity... | 4 | train | seen | CCC(CCc1cccc(Br)c1)N1CCN(C(=O)CC2CCCCO2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:c76e65f915177f36 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCCc1ccc(OC)c(C(N)C[NH3+])c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your response s... | <SMILES> CCCc1ccc(OC)c(C(N)Cc2cccc(Br)c2)c1 </SMILES> | {"source_smiles": "CCCc1ccc(OC)c(C(N)C[NH3+])c1", "properties": {"plogp": {"source": -1.11, "target": 2.41, "change": 3.52}, "qed": {"source": 0.76, "target": 0.82, "change": 0.06}, "drd2": {"source": 0.01, "target": 0.27, "change": 0.26}, "bbbp": {"source": 0.49, "target": 0.78, "change": 0.29}, "mutagenicity": {"sour... | bbbp+drd2+plogp | CCCc1ccc(OC)c(C(N)C[NH3+])c1 | CCCc1ccc(OC)c(C(N)Cc2cccc(Br)c2)c1 | {
"plogp": {
"source": -1.11,
"target": 2.41,
"change": 3.52
},
"qed": {
"source": 0.76,
"target": 0.82,
"change": 0.06
},
"drd2": {
"source": 0.01,
"target": 0.27,
"change": 0.26
},
"bbbp": {
"source": 0.49,
"target": 0.78,
"change": 0.29
},
"mutagenici... | 5 | train | seen | CCCc1ccc(OC)c(C(N)Cc2cccc(Br)c2)c1 | bbbp+drd2+plogp |
mumoinstruct:train:9f824e5a22af4ede | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC([NH3+])(CO)CCCN1CC[NH+]2CCCC2C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your resp... | <SMILES> CC([NH3+])(CCCN1CC[NH+]2CCCC2C1)Cc1ccc(O)cc1 </SMILES> | {"source_smiles": "CC([NH3+])(CO)CCCN1CC[NH+]2CCCC2C1", "properties": {"plogp": {"source": -6.17, "target": -3.88, "change": 2.29}, "qed": {"source": 0.53, "target": 0.7, "change": 0.17}, "drd2": {"source": 0.02, "target": 0.57, "change": 0.55}, "bbbp": {"source": 0.13, "target": 0.39, "change": 0.26}, "mutagenicity": ... | bbbp+drd2+plogp | CC([NH3+])(CO)CCCN1CC[NH+]2CCCC2C1 | CC([NH3+])(CCCN1CC[NH+]2CCCC2C1)Cc1ccc(O)cc1 | {
"plogp": {
"source": -6.17,
"target": -3.88,
"change": 2.29
},
"qed": {
"source": 0.53,
"target": 0.7,
"change": 0.17
},
"drd2": {
"source": 0.02,
"target": 0.57,
"change": 0.55
},
"bbbp": {
"source": 0.13,
"target": 0.39,
"change": 0.26
},
"mutagenici... | 0 | train | seen | CC([NH3+])(CCCN1CC[NH+]2CCCC2C1)Cc1ccc(O)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:1d419c038dfb3b4b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)cc2)CC(C)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (... | <SMILES> CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)cc2C)CC1 </SMILES> | {"source_smiles": "CC1CN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)cc2)CC(C)O1", "properties": {"plogp": {"source": -0.56, "target": 0.56, "change": 1.12}, "qed": {"source": 0.65, "target": 0.63, "change": -0.02}, "drd2": {"source": 0.01, "target": 0.46, "change": 0.45}, "bbbp": {"source": 0.38, "target": 0.86, "change... | bbbp+drd2+plogp | CC1CN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)cc2)CC(C)O1 | CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)cc2C)CC1 | {
"plogp": {
"source": -0.56,
"target": 0.56,
"change": 1.12
},
"qed": {
"source": 0.65,
"target": 0.63,
"change": -0.02
},
"drd2": {
"source": 0.01,
"target": 0.46,
"change": 0.45
},
"bbbp": {
"source": 0.38,
"target": 0.86,
"change": 0.48
},
"mutagenic... | 2 | train | seen | CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)cc2C)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:dc6f566dc919ad59 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CC(C)NC(C)C3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)(F)F)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CC(C)NC(C)C3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.22, "target": 1.06, "change": 1.28}, "qed": {"source": 0.59, "target": 0.43, "change": -0.16}, "drd2": {"source": 0.04, "target": 0.43, "change": 0.39}, "bbbp": {"source": 0.39, "target": 0.7, "change"... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC(C)NC(C)C3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)(F)F)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.22,
"target": 1.06,
"change": 1.28
},
"qed": {
"source": 0.59,
"target": 0.43,
"change": -0.16
},
"drd2": {
"source": 0.04,
"target": 0.43,
"change": 0.39
},
"bbbp": {
"source": 0.39,
"target": 0.7,
"change": 0.31
},
"mutagenici... | 1 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)(F)F)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:69d5122f908f5970 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCN(Cc5ncccn5)C4)cc23)ccn1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pena... | <SMILES> Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCN(CCc5ccccc5C(F)(F)F)C4)cc23)ccn1 </SMILES> | {"source_smiles": "Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCN(Cc5ncccn5)C4)cc23)ccn1", "properties": {"plogp": {"source": 0.63, "target": 2.17, "change": 1.54}, "qed": {"source": 0.51, "target": 0.37, "change": -0.14}, "drd2": {"source": 0.1, "target": 0.89, "change": 0.79}, "bbbp": {"source": 0.58, "target": 0.89, "change": 0.3... | bbbp+drd2+plogp | Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCN(Cc5ncccn5)C4)cc23)ccn1 | Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCN(CCc5ccccc5C(F)(F)F)C4)cc23)ccn1 | {
"plogp": {
"source": 0.63,
"target": 2.17,
"change": 1.54
},
"qed": {
"source": 0.51,
"target": 0.37,
"change": -0.14
},
"drd2": {
"source": 0.1,
"target": 0.89,
"change": 0.79
},
"bbbp": {
"source": 0.58,
"target": 0.89,
"change": 0.31
},
"mutagenicit... | 0 | train | seen | Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCN(CCc5ccccc5C(F)(F)F)C4)cc23)ccn1 | bbbp+drd2+plogp |
mumoinstruct:train:217c01d02895bffd | 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> CN(Cc1ccccc1)C1CCN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1 </SMILES> | {"source_smiles": "OC1CCN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1", "properties": {"plogp": {"source": -0.59, "target": 0.93, "change": 1.52}, "qed": {"source": 0.76, "target": 0.52, "change": -0.24}, "drd2": {"source": 0.18, "target": 0.84, "change": 0.66}, "bbbp": {"source": 0.52, "target": 0.94, "change": 0.42}, "mutagenici... | bbbp+drd2+plogp | OC1CCN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1 | CN(Cc1ccccc1)C1CCN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1 | {
"plogp": {
"source": -0.59,
"target": 0.93,
"change": 1.52
},
"qed": {
"source": 0.76,
"target": 0.52,
"change": -0.24
},
"drd2": {
"source": 0.18,
"target": 0.84,
"change": 0.66
},
"bbbp": {
"source": 0.52,
"target": 0.94,
"change": 0.42
},
"mutagenic... | 5 | train | seen | CN(Cc1ccccc1)C1CCN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1 | bbbp+drd2+plogp |
mumoinstruct:train:73838a7f0d308028 | 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(C4CCC4)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": 1.15, "change": 1.97}, "qed": {"source": 0.61, "target": 0.57, "change": -0.04}, "drd2": {"source": 0.01, "target": 0.46, "change": 0.45}, "bbbp": {"source": 0.44, "target": 0.84, "change": 0... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.82,
"target": 1.15,
"change": 1.97
},
"qed": {
"source": 0.61,
"target": 0.57,
"change": -0.04
},
"drd2": {
"source": 0.01,
"target": 0.46,
"change": 0.45
},
"bbbp": {
"source": 0.44,
"target": 0.84,
"change": 0.4
},
"mutagenici... | 4 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:d9136ffe8ffa4b7f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNS(=O)(=O)c1ccc2c(C(=O)NCC(O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition... | <SMILES> O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2c(F)cccc12 </SMILES> | {"source_smiles": "CNS(=O)(=O)c1ccc2c(C(=O)NCC(O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1", "properties": {"plogp": {"source": -0.06, "target": 0.95, "change": 1.01}, "qed": {"source": 0.3, "target": 0.45, "change": 0.15}, "drd2": {"source": 0.37, "target": 0.88, "change": 0.51}, "bbbp": {"source": 0.21, "target": 0... | bbbp+drd2+plogp | CNS(=O)(=O)c1ccc2c(C(=O)NCC(O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1 | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2c(F)cccc12 | {
"plogp": {
"source": -0.06,
"target": 0.95,
"change": 1.01
},
"qed": {
"source": 0.3,
"target": 0.45,
"change": 0.15
},
"drd2": {
"source": 0.37,
"target": 0.88,
"change": 0.51
},
"bbbp": {
"source": 0.21,
"target": 0.64,
"change": 0.43
},
"mutagenicit... | 4 | train | seen | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2c(F)cccc12 | bbbp+drd2+plogp |
mumoinstruct:train:f189d287126e7522 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient... | <SMILES> O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccnc(Cl)c1 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -19.75, "change": 1.85}, "qed": {"source": 0.34, "target": 0.58, "change": 0.24}, "drd2": {"source": 0.06, "target": 0.89, "change": 0.83}, "bbbp": {"source": 0.52, "target": 0.78, "cha... | bbbp+drd2+plogp | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccnc(Cl)c1 | {
"plogp": {
"source": -21.6,
"target": -19.75,
"change": 1.85
},
"qed": {
"source": 0.34,
"target": 0.58,
"change": 0.24
},
"drd2": {
"source": 0.06,
"target": 0.89,
"change": 0.83
},
"bbbp": {
"source": 0.52,
"target": 0.78,
"change": 0.26
},
"mutageni... | 1 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccnc(Cl)c1 | bbbp+drd2+plogp |
mumoinstruct:train:100ab173e3c0a664 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2c(Nc3cc(OC)c(OC)c(OC)c3)c(C#N)cnc2cc1OCCCN1CCC(O)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (... | <SMILES> COc1cc2c(Nc3ccc(Cl)cc3Cl)c(C#N)cnc2cc1OCCCN1CCC(O)CC1 </SMILES> | {"source_smiles": "COc1cc2c(Nc3cc(OC)c(OC)c(OC)c3)c(C#N)cnc2cc1OCCCN1CCC(O)CC1", "properties": {"plogp": {"source": 1.78, "target": 2.8, "change": 1.02}, "qed": {"source": 0.36, "target": 0.4, "change": 0.04}, "drd2": {"source": 0.05, "target": 0.86, "change": 0.81}, "bbbp": {"source": 0.46, "target": 0.71, "change": 0... | bbbp+drd2+plogp | COc1cc2c(Nc3cc(OC)c(OC)c(OC)c3)c(C#N)cnc2cc1OCCCN1CCC(O)CC1 | COc1cc2c(Nc3ccc(Cl)cc3Cl)c(C#N)cnc2cc1OCCCN1CCC(O)CC1 | {
"plogp": {
"source": 1.78,
"target": 2.8,
"change": 1.02
},
"qed": {
"source": 0.36,
"target": 0.4,
"change": 0.04
},
"drd2": {
"source": 0.05,
"target": 0.86,
"change": 0.81
},
"bbbp": {
"source": 0.46,
"target": 0.71,
"change": 0.25
},
"mutagenicity"... | 5 | train | seen | COc1cc2c(Nc3ccc(Cl)cc3Cl)c(C#N)cnc2cc1OCCCN1CCC(O)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:1224f755858dfa23 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1OC(Cn2ccnn2)CN1c1ccc(N2CCn3c(=O)c4cccnc4n3CC2)c(F)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pen... | <SMILES> Cc1ccc(CN2CCN(c3ccc(N4CC(Cn5ccnn5)OC4=O)cc3F)CC2)s1 </SMILES> | {"source_smiles": "O=C1OC(Cn2ccnn2)CN1c1ccc(N2CCn3c(=O)c4cccnc4n3CC2)c(F)c1", "properties": {"plogp": {"source": -4.65, "target": 0.47, "change": 5.12}, "qed": {"source": 0.45, "target": 0.57, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.23, "change": 0.22}, "bbbp": {"source": 0.59, "target": 0.79, "change": 0... | bbbp+drd2+plogp | O=C1OC(Cn2ccnn2)CN1c1ccc(N2CCn3c(=O)c4cccnc4n3CC2)c(F)c1 | Cc1ccc(CN2CCN(c3ccc(N4CC(Cn5ccnn5)OC4=O)cc3F)CC2)s1 | {
"plogp": {
"source": -4.65,
"target": 0.47,
"change": 5.12
},
"qed": {
"source": 0.45,
"target": 0.57,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0.23,
"change": 0.22
},
"bbbp": {
"source": 0.59,
"target": 0.79,
"change": 0.2
},
"mutagenicit... | 4 | train | seen | Cc1ccc(CN2CCN(c3ccc(N4CC(Cn5ccnn5)OC4=O)cc3F)CC2)s1 | bbbp+drd2+plogp |
mumoinstruct:train:a9b72ffb613cf848 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)CCNC(=O)c1ccc(OC2CCN(C(=O)CO)CC2)c(Cl)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP... | <SMILES> CN(C)CCNC(=O)c1ccc(OC2CCN(C3CCC3)CC2)c(Cl)c1 </SMILES> | {"source_smiles": "CN(C)CCNC(=O)c1ccc(OC2CCN(C(=O)CO)CC2)c(Cl)c1", "properties": {"plogp": {"source": 0.1, "target": 1.55, "change": 1.45}, "qed": {"source": 0.73, "target": 0.79, "change": 0.06}, "drd2": {"source": 0.04, "target": 0.64, "change": 0.6}, "bbbp": {"source": 0.6, "target": 0.96, "change": 0.36}, "mutageni... | bbbp+drd2+plogp | CN(C)CCNC(=O)c1ccc(OC2CCN(C(=O)CO)CC2)c(Cl)c1 | CN(C)CCNC(=O)c1ccc(OC2CCN(C3CCC3)CC2)c(Cl)c1 | {
"plogp": {
"source": 0.1,
"target": 1.55,
"change": 1.45
},
"qed": {
"source": 0.73,
"target": 0.79,
"change": 0.06
},
"drd2": {
"source": 0.04,
"target": 0.64,
"change": 0.6
},
"bbbp": {
"source": 0.6,
"target": 0.96,
"change": 0.36
},
"mutagenicity":... | 5 | train | seen | CN(C)CCNC(=O)c1ccc(OC2CCN(C3CCC3)CC2)c(Cl)c1 | bbbp+drd2+plogp |
mumoinstruct:train:5570b1591d387cdd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccc6[nH]c(=O)c(=O)[nH]c56)CC4)cccc3[nH]2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partit... | <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccccc5)CC4)cccc3[nH]2)cc1 </SMILES> | {"source_smiles": "CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccc6[nH]c(=O)c(=O)[nH]c56)CC4)cccc3[nH]2)cc1", "properties": {"plogp": {"source": 1.92, "target": 3.58, "change": 1.66}, "qed": {"source": 0.31, "target": 0.45, "change": 0.14}, "drd2": {"source": 0.26, "target": 0.98, "change": 0.72}, "bbbp": {"source": 0.55, "target"... | bbbp+drd2+plogp | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccc6[nH]c(=O)c(=O)[nH]c56)CC4)cccc3[nH]2)cc1 | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccccc5)CC4)cccc3[nH]2)cc1 | {
"plogp": {
"source": 1.92,
"target": 3.58,
"change": 1.66
},
"qed": {
"source": 0.31,
"target": 0.45,
"change": 0.14
},
"drd2": {
"source": 0.26,
"target": 0.98,
"change": 0.72
},
"bbbp": {
"source": 0.55,
"target": 0.92,
"change": 0.37
},
"mutagenicit... | 0 | train | seen | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccccc5)CC4)cccc3[nH]2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:aef60cb4d24f41c2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(CNCCNC(=O)c2cnon2)ccc1OCc1ccc(Cl)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
... | <SMILES> COc1cc(CNCCCN(C)C)ccc1OCc1ccc(Cl)nc1 </SMILES> | {"source_smiles": "COc1cc(CNCCNC(=O)c2cnon2)ccc1OCc1ccc(Cl)nc1", "properties": {"plogp": {"source": 0.52, "target": 1.93, "change": 1.41}, "qed": {"source": 0.38, "target": 0.52, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.34, "change": 0.33}, "bbbp": {"source": 0.61, "target": 0.83, "change": 0.22}, "mutagen... | bbbp+drd2+plogp | COc1cc(CNCCNC(=O)c2cnon2)ccc1OCc1ccc(Cl)nc1 | COc1cc(CNCCCN(C)C)ccc1OCc1ccc(Cl)nc1 | {
"plogp": {
"source": 0.52,
"target": 1.93,
"change": 1.41
},
"qed": {
"source": 0.38,
"target": 0.52,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0.34,
"change": 0.33
},
"bbbp": {
"source": 0.61,
"target": 0.83,
"change": 0.22
},
"mutagenicit... | 2 | train | seen | COc1cc(CNCCCN(C)C)ccc1OCc1ccc(Cl)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:f9b690769cc55b88 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=c1[nH]c2ccc(OC3CCN(CCO)CC3)cc2c2c1CSCC2 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Yo... | <SMILES> CCCN1CCC(Oc2ccc3[nH]c(=O)c4c(c3c2)CCSC4)CC1 </SMILES> | {"source_smiles": "O=c1[nH]c2ccc(OC3CCN(CCO)CC3)cc2c2c1CSCC2", "properties": {"plogp": {"source": 0.41, "target": 1.45, "change": 1.04}, "qed": {"source": 0.87, "target": 0.91, "change": 0.04}, "drd2": {"source": 0.12, "target": 0.4, "change": 0.28}, "bbbp": {"source": 0.71, "target": 0.95, "change": 0.24}, "mutagenici... | bbbp+drd2+plogp | O=c1[nH]c2ccc(OC3CCN(CCO)CC3)cc2c2c1CSCC2 | CCCN1CCC(Oc2ccc3[nH]c(=O)c4c(c3c2)CCSC4)CC1 | {
"plogp": {
"source": 0.41,
"target": 1.45,
"change": 1.04
},
"qed": {
"source": 0.87,
"target": 0.91,
"change": 0.04
},
"drd2": {
"source": 0.12,
"target": 0.4,
"change": 0.28
},
"bbbp": {
"source": 0.71,
"target": 0.95,
"change": 0.24
},
"mutagenicity... | 4 | train | seen | CCCN1CCC(Oc2ccc3[nH]c(=O)c4c(c3c2)CCSC4)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:fd763fee1cb73bad | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCN1CCN(C2=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penali... | <SMILES> CCN1CCN(C2=C(Nc3ccc(Br)cc3)C(=O)c3ccccc3C2=O)CC1 </SMILES> | {"source_smiles": "CCN1CCN(C2=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)CC1", "properties": {"plogp": {"source": 0.61, "target": 2.0, "change": 1.39}, "qed": {"source": 0.79, "target": 0.78, "change": -0.01}, "drd2": {"source": 0.01, "target": 0.49, "change": 0.48}, "bbbp": {"source": 0.72, "target": 0.95, "change": 0.23}... | bbbp+drd2+plogp | CCN1CCN(C2=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)CC1 | CCN1CCN(C2=C(Nc3ccc(Br)cc3)C(=O)c3ccccc3C2=O)CC1 | {
"plogp": {
"source": 0.61,
"target": 2,
"change": 1.39
},
"qed": {
"source": 0.79,
"target": 0.78,
"change": -0.01
},
"drd2": {
"source": 0.01,
"target": 0.49,
"change": 0.48
},
"bbbp": {
"source": 0.72,
"target": 0.95,
"change": 0.23
},
"mutagenicity"... | 2 | train | seen | CCN1CCN(C2=C(Nc3ccc(Br)cc3)C(=O)c3ccccc3C2=O)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:b5bbbc8edd7d9bb1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C(=NC)NC#N)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffic... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)F)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCN(C(=NC)NC#N)CC3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.33, "target": 0.84, "change": 1.17}, "qed": {"source": 0.18, "target": 0.55, "change": 0.37}, "drd2": {"source": 0.02, "target": 0.46, "change": 0.44}, "bbbp": {"source": 0.15, "target": 0.76, "c... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CCN(C(=NC)NC#N)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)F)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.33,
"target": 0.84,
"change": 1.17
},
"qed": {
"source": 0.18,
"target": 0.55,
"change": 0.37
},
"drd2": {
"source": 0.02,
"target": 0.46,
"change": 0.44
},
"bbbp": {
"source": 0.15,
"target": 0.76,
"change": 0.61
},
"mutagenici... | 2 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)F)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:c1cd9ddd6fc054a4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your resp... | <SMILES> OC(CN1CCC(OCc2ccc(F)cc2)CC1)(Cn1cncn1)c1ccc(F)cc1F </SMILES> | {"source_smiles": "OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F", "properties": {"plogp": {"source": -0.69, "target": 0.69, "change": 1.38}, "qed": {"source": 0.75, "target": 0.58, "change": -0.17}, "drd2": {"source": 0.01, "target": 0.57, "change": 0.56}, "bbbp": {"source": 0.67, "target": 0.88, "change": 0.21}, "mutagenicity":... | bbbp+drd2+plogp | OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F | OC(CN1CCC(OCc2ccc(F)cc2)CC1)(Cn1cncn1)c1ccc(F)cc1F | {
"plogp": {
"source": -0.69,
"target": 0.69,
"change": 1.38
},
"qed": {
"source": 0.75,
"target": 0.58,
"change": -0.17
},
"drd2": {
"source": 0.01,
"target": 0.57,
"change": 0.56
},
"bbbp": {
"source": 0.67,
"target": 0.88,
"change": 0.21
},
"mutagenic... | 5 | train | seen | OC(CN1CCC(OCc2ccc(F)cc2)CC1)(Cn1cncn1)c1ccc(F)cc1F | bbbp+drd2+plogp |
mumoinstruct:train:c2e041872c052291 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1c(Nc2c(C#N)cncc2C=CCCN2CCC(O)C2)ccc2[nH]ccc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized l... | <SMILES> Cc1c(Nc2c(C#N)cncc2C=CCCN2CCC(c3ccccc3)CC2)ccc2[nH]ccc12 </SMILES> | {"source_smiles": "Cc1c(Nc2c(C#N)cncc2C=CCCN2CCC(O)C2)ccc2[nH]ccc12", "properties": {"plogp": {"source": 0.81, "target": 3.42, "change": 2.61}, "qed": {"source": 0.6, "target": 0.32, "change": -0.28}, "drd2": {"source": 0.18, "target": 0.75, "change": 0.57}, "bbbp": {"source": 0.53, "target": 0.89, "change": 0.36}, "mu... | bbbp+drd2+plogp | Cc1c(Nc2c(C#N)cncc2C=CCCN2CCC(O)C2)ccc2[nH]ccc12 | Cc1c(Nc2c(C#N)cncc2C=CCCN2CCC(c3ccccc3)CC2)ccc2[nH]ccc12 | {
"plogp": {
"source": 0.81,
"target": 3.42,
"change": 2.61
},
"qed": {
"source": 0.6,
"target": 0.32,
"change": -0.28
},
"drd2": {
"source": 0.18,
"target": 0.75,
"change": 0.57
},
"bbbp": {
"source": 0.53,
"target": 0.89,
"change": 0.36
},
"mutagenicit... | 0 | train | seen | Cc1c(Nc2c(C#N)cncc2C=CCCN2CCC(c3ccccc3)CC2)ccc2[nH]ccc12 | bbbp+drd2+plogp |
mumoinstruct:train:29cc607de51e43f2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(C)cc(-c2c(O)nc3cc(Cl)ccc3c2OCC2CN(C)CCO2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized ... | <SMILES> Cc1cc(C)cc(-c2c(O)nc3cc(Cl)ccc3c2OC2CCN(C)CC2)c1 </SMILES> | {"source_smiles": "Cc1cc(C)cc(-c2c(O)nc3cc(Cl)ccc3c2OCC2CN(C)CCO2)c1", "properties": {"plogp": {"source": 1.51, "target": 2.69, "change": 1.18}, "qed": {"source": 0.68, "target": 0.65, "change": -0.03}, "drd2": {"source": 0.12, "target": 0.47, "change": 0.35}, "bbbp": {"source": 0.69, "target": 0.91, "change": 0.22}, "... | bbbp+drd2+plogp | Cc1cc(C)cc(-c2c(O)nc3cc(Cl)ccc3c2OCC2CN(C)CCO2)c1 | Cc1cc(C)cc(-c2c(O)nc3cc(Cl)ccc3c2OC2CCN(C)CC2)c1 | {
"plogp": {
"source": 1.51,
"target": 2.69,
"change": 1.18
},
"qed": {
"source": 0.68,
"target": 0.65,
"change": -0.03
},
"drd2": {
"source": 0.12,
"target": 0.47,
"change": 0.35
},
"bbbp": {
"source": 0.69,
"target": 0.91,
"change": 0.22
},
"mutagenici... | 0 | train | seen | Cc1cc(C)cc(-c2c(O)nc3cc(Cl)ccc3c2OC2CCN(C)CC2)c1 | bbbp+drd2+plogp |
mumoinstruct:train:a4b035c4c182cf4c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OCCN1CCN(CC(O)COc2ccc(Cl)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your respon... | <SMILES> OC(COc1ccc(Cl)cc1)CN1CCN(Cc2cccc(Cl)c2)CC1 </SMILES> | {"source_smiles": "OCCN1CCN(CC(O)COc2ccc(Cl)cc2)CC1", "properties": {"plogp": {"source": -0.23, "target": 1.79, "change": 2.02}, "qed": {"source": 0.78, "target": 0.78, "change": 0.0}, "drd2": {"source": 0.0, "target": 0.27, "change": 0.27}, "bbbp": {"source": 0.64, "target": 0.85, "change": 0.21}, "mutagenicity": {"so... | bbbp+drd2+plogp | OCCN1CCN(CC(O)COc2ccc(Cl)cc2)CC1 | OC(COc1ccc(Cl)cc1)CN1CCN(Cc2cccc(Cl)c2)CC1 | {
"plogp": {
"source": -0.23,
"target": 1.79,
"change": 2.02
},
"qed": {
"source": 0.78,
"target": 0.78,
"change": 0
},
"drd2": {
"source": 0,
"target": 0.27,
"change": 0.27
},
"bbbp": {
"source": 0.64,
"target": 0.85,
"change": 0.21
},
"mutagenicity": {... | 5 | train | seen | OC(COc1ccc(Cl)cc1)CN1CCN(Cc2cccc(Cl)c2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:cd05a62d1cdcb864 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(c1ccc(OCCCN2CCC(Cc3c[nH]cn3)CC2)cc1)N1CCNCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized l... | <SMILES> c1cnc(-c2ccc(OCCCN3CCC(Cc4c[nH]cn4)CC3)cc2)nc1 </SMILES> | {"source_smiles": "O=C(c1ccc(OCCCN2CCC(Cc3c[nH]cn3)CC2)cc1)N1CCNCC1", "properties": {"plogp": {"source": 0.59, "target": 1.64, "change": 1.05}, "qed": {"source": 0.65, "target": 0.61, "change": -0.04}, "drd2": {"source": 0.33, "target": 0.8, "change": 0.47}, "bbbp": {"source": 0.47, "target": 0.83, "change": 0.36}, "mu... | bbbp+drd2+plogp | O=C(c1ccc(OCCCN2CCC(Cc3c[nH]cn3)CC2)cc1)N1CCNCC1 | c1cnc(-c2ccc(OCCCN3CCC(Cc4c[nH]cn4)CC3)cc2)nc1 | {
"plogp": {
"source": 0.59,
"target": 1.64,
"change": 1.05
},
"qed": {
"source": 0.65,
"target": 0.61,
"change": -0.04
},
"drd2": {
"source": 0.33,
"target": 0.8,
"change": 0.47
},
"bbbp": {
"source": 0.47,
"target": 0.83,
"change": 0.36
},
"mutagenicit... | 0 | train | seen | c1cnc(-c2ccc(OCCCN3CCC(Cc4c[nH]cn4)CC3)cc2)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:3c370b3f5db3b5ec | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CC4CC3CN4)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(C4CC4)CC3)c(F)cc2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cn(C2CC2)c2cc(N3CC4CC3CN4)c(F)cc2c1=O", "properties": {"plogp": {"source": -1.71, "target": 0.9, "change": 2.61}, "qed": {"source": 0.89, "target": 0.89, "change": 0.0}, "drd2": {"source": 0.03, "target": 0.47, "change": 0.44}, "bbbp": {"source": 0.32, "target": 0.55, "change": 0.23}, "mutage... | bbbp+drd2+plogp | O=C(O)c1cn(C2CC2)c2cc(N3CC4CC3CN4)c(F)cc2c1=O | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C4CC4)CC3)c(F)cc2c1=O | {
"plogp": {
"source": -1.71,
"target": 0.9,
"change": 2.61
},
"qed": {
"source": 0.89,
"target": 0.89,
"change": 0
},
"drd2": {
"source": 0.03,
"target": 0.47,
"change": 0.44
},
"bbbp": {
"source": 0.32,
"target": 0.55,
"change": 0.23
},
"mutagenicity":... | 5 | train | seen | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C4CC4)CC3)c(F)cc2c1=O | bbbp+drd2+plogp |
mumoinstruct:train:f7459533b53d84f3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NCC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CCO1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized log... | <SMILES> CC(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 </SMILES> | {"source_smiles": "NCC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CCO1", "properties": {"plogp": {"source": -0.63, "target": 1.08, "change": 1.71}, "qed": {"source": 0.85, "target": 0.89, "change": 0.04}, "drd2": {"source": 0.01, "target": 0.32, "change": 0.31}, "bbbp": {"source": 0.4, "target": 0.63, "change": 0.23}, "muta... | bbbp+drd2+plogp | NCC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CCO1 | CC(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | {
"plogp": {
"source": -0.63,
"target": 1.08,
"change": 1.71
},
"qed": {
"source": 0.85,
"target": 0.89,
"change": 0.04
},
"drd2": {
"source": 0.01,
"target": 0.32,
"change": 0.31
},
"bbbp": {
"source": 0.4,
"target": 0.63,
"change": 0.23
},
"mutagenicit... | 0 | train | seen | CC(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:e762730641668b20 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(c2cccc(Nc3nc4c(-c5ccc(N(C)S(C)(=O)=O)cc5)cccn4n3)c2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficien... | <SMILES> CN1CCN(c2cccc(Nc3nc4c(-c5ccc(C(F)(F)F)cc5)cccn4n3)c2)CC1 </SMILES> | {"source_smiles": "CN1CCN(c2cccc(Nc3nc4c(-c5ccc(N(C)S(C)(=O)=O)cc5)cccn4n3)c2)CC1", "properties": {"plogp": {"source": 1.28, "target": 2.58, "change": 1.3}, "qed": {"source": 0.44, "target": 0.48, "change": 0.04}, "drd2": {"source": 0.09, "target": 0.33, "change": 0.24}, "bbbp": {"source": 0.56, "target": 0.85, "change... | bbbp+drd2+plogp | CN1CCN(c2cccc(Nc3nc4c(-c5ccc(N(C)S(C)(=O)=O)cc5)cccn4n3)c2)CC1 | CN1CCN(c2cccc(Nc3nc4c(-c5ccc(C(F)(F)F)cc5)cccn4n3)c2)CC1 | {
"plogp": {
"source": 1.28,
"target": 2.58,
"change": 1.3
},
"qed": {
"source": 0.44,
"target": 0.48,
"change": 0.04
},
"drd2": {
"source": 0.09,
"target": 0.33,
"change": 0.24
},
"bbbp": {
"source": 0.56,
"target": 0.85,
"change": 0.29
},
"mutagenicity... | 4 | train | seen | CN1CCN(c2cccc(Nc3nc4c(-c5ccc(C(F)(F)F)cc5)cccn4n3)c2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:5175168060df8665 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2c(cc1NS(N)(=O)=O)CCC1C2CCC2(C)C(O)CCC12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized log... | <SMILES> COc1cc2c(cc1F)CCC1C2CCC2(C)C(O)CCC12 </SMILES> | {"source_smiles": "COc1cc2c(cc1NS(N)(=O)=O)CCC1C2CCC2(C)C(O)CCC12", "properties": {"plogp": {"source": -0.75, "target": 0.58, "change": 1.33}, "qed": {"source": 0.75, "target": 0.85, "change": 0.1}, "drd2": {"source": 0.01, "target": 0.29, "change": 0.28}, "bbbp": {"source": 0.73, "target": 0.98, "change": 0.25}, "muta... | bbbp+drd2+plogp | COc1cc2c(cc1NS(N)(=O)=O)CCC1C2CCC2(C)C(O)CCC12 | COc1cc2c(cc1F)CCC1C2CCC2(C)C(O)CCC12 | {
"plogp": {
"source": -0.75,
"target": 0.58,
"change": 1.33
},
"qed": {
"source": 0.75,
"target": 0.85,
"change": 0.1
},
"drd2": {
"source": 0.01,
"target": 0.29,
"change": 0.28
},
"bbbp": {
"source": 0.73,
"target": 0.98,
"change": 0.25
},
"mutagenicit... | 2 | train | seen | COc1cc2c(cc1F)CCC1C2CCC2(C)C(O)CCC12 | bbbp+drd2+plogp |
mumoinstruct:train:f6b5da1c6909ff98 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1c2ccc(Oc3ccc(F)cc3F)cc2CCc2ccc(OCC(O)CO)cc21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized l... | <SMILES> O=C1c2ccc(Oc3ccc(F)cc3F)cc2CCc2ccc(OCCN3CCOCC3)cc21 </SMILES> | {"source_smiles": "O=C1c2ccc(Oc3ccc(F)cc3F)cc2CCc2ccc(OCC(O)CO)cc21", "properties": {"plogp": {"source": -2.12, "target": -0.94, "change": 1.18}, "qed": {"source": 0.63, "target": 0.52, "change": -0.11}, "drd2": {"source": 0.04, "target": 0.25, "change": 0.21}, "bbbp": {"source": 0.63, "target": 0.88, "change": 0.25}, ... | bbbp+drd2+plogp | O=C1c2ccc(Oc3ccc(F)cc3F)cc2CCc2ccc(OCC(O)CO)cc21 | O=C1c2ccc(Oc3ccc(F)cc3F)cc2CCc2ccc(OCCN3CCOCC3)cc21 | {
"plogp": {
"source": -2.12,
"target": -0.94,
"change": 1.18
},
"qed": {
"source": 0.63,
"target": 0.52,
"change": -0.11
},
"drd2": {
"source": 0.04,
"target": 0.25,
"change": 0.21
},
"bbbp": {
"source": 0.63,
"target": 0.88,
"change": 0.25
},
"mutageni... | 2 | train | seen | O=C1c2ccc(Oc3ccc(F)cc3F)cc2CCc2ccc(OCCN3CCOCC3)cc21 | bbbp+drd2+plogp |
mumoinstruct:train:c06a0680cc49cd34 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC(=O)N1CCN(c2ccc(N3CC(Cn4ccnn4)OC3=O)cc2F)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penali... | <SMILES> Cc1ccc(CN2CCN(c3ccc(N4CC(Cn5ccnn5)OC4=O)cc3F)CC2)o1 </SMILES> | {"source_smiles": "CC(=O)NCC(=O)N1CCN(c2ccc(N3CC(Cn4ccnn4)OC3=O)cc2F)CC1", "properties": {"plogp": {"source": -1.52, "target": 0.17, "change": 1.69}, "qed": {"source": 0.68, "target": 0.58, "change": -0.1}, "drd2": {"source": 0.0, "target": 0.23, "change": 0.23}, "bbbp": {"source": 0.37, "target": 0.62, "change": 0.25}... | bbbp+drd2+plogp | CC(=O)NCC(=O)N1CCN(c2ccc(N3CC(Cn4ccnn4)OC3=O)cc2F)CC1 | Cc1ccc(CN2CCN(c3ccc(N4CC(Cn5ccnn5)OC4=O)cc3F)CC2)o1 | {
"plogp": {
"source": -1.52,
"target": 0.17,
"change": 1.69
},
"qed": {
"source": 0.68,
"target": 0.58,
"change": -0.1
},
"drd2": {
"source": 0,
"target": 0.23,
"change": 0.23
},
"bbbp": {
"source": 0.37,
"target": 0.62,
"change": 0.25
},
"mutagenicity"... | 2 | train | seen | Cc1ccc(CN2CCN(c3ccc(N4CC(Cn5ccnn5)OC4=O)cc3F)CC2)o1 | bbbp+drd2+plogp |
mumoinstruct:train:77f3b29c8b1c0357 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2cn(C)cc2[N+](=O)[O-])CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficie... | <SMILES> CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccccc2F)CC1 </SMILES> | {"source_smiles": "CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2cn(C)cc2[N+](=O)[O-])CC1", "properties": {"plogp": {"source": -0.06, "target": 1.17, "change": 1.23}, "qed": {"source": 0.5, "target": 0.73, "change": 0.23}, "drd2": {"source": 0.03, "target": 0.37, "change": 0.34}, "bbbp": {"source": 0.18, "target": 0.38, "chan... | bbbp+drd2+plogp | CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2cn(C)cc2[N+](=O)[O-])CC1 | CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccccc2F)CC1 | {
"plogp": {
"source": -0.06,
"target": 1.17,
"change": 1.23
},
"qed": {
"source": 0.5,
"target": 0.73,
"change": 0.23
},
"drd2": {
"source": 0.03,
"target": 0.37,
"change": 0.34
},
"bbbp": {
"source": 0.18,
"target": 0.38,
"change": 0.2
},
"mutagenicity... | 4 | train | seen | CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccccc2F)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:fa5dcb3b18da83fb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNC(=NC#N)N1CCC(CCN2C3CCC2CC(n2c(C)nc4ccccc42)C3)(c2ccccc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficien... | <SMILES> Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2ccccc2)CCN(Cc2ccco2)CC1 </SMILES> | {"source_smiles": "CNC(=NC#N)N1CCC(CCN2C3CCC2CC(n2c(C)nc4ccccc42)C3)(c2ccccc2)CC1", "properties": {"plogp": {"source": 0.12, "target": 1.78, "change": 1.66}, "qed": {"source": 0.3, "target": 0.28, "change": -0.02}, "drd2": {"source": 0.16, "target": 0.38, "change": 0.22}, "bbbp": {"source": 0.64, "target": 0.96, "chang... | bbbp+drd2+plogp | CNC(=NC#N)N1CCC(CCN2C3CCC2CC(n2c(C)nc4ccccc42)C3)(c2ccccc2)CC1 | Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2ccccc2)CCN(Cc2ccco2)CC1 | {
"plogp": {
"source": 0.12,
"target": 1.78,
"change": 1.66
},
"qed": {
"source": 0.3,
"target": 0.28,
"change": -0.02
},
"drd2": {
"source": 0.16,
"target": 0.38,
"change": 0.22
},
"bbbp": {
"source": 0.64,
"target": 0.96,
"change": 0.32
},
"mutagenicit... | 4 | train | seen | Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2ccccc2)CCN(Cc2ccco2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:892b6e6dac0c7626 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CCCOc1ccc2[nH]c3nc(O)nc-3cc2c1)N1CCN(c2ccccn2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penali... | <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)N1CCN(c2ccccn2)CC1", "properties": {"plogp": {"source": 0.78, "target": 1.81, "change": 1.03}, "qed": {"source": 0.45, "target": 0.36, "change": -0.09}, "drd2": {"source": 0.03, "target": 0.24, "change": 0.21}, "bbbp": {"source": 0.57, "target": 0.79, "change": 0.22... | bbbp+drd2+plogp | O=C(CCCOc1ccc2[nH]c3nc(O)nc-3cc2c1)N1CCN(c2ccccn2)CC1 | O=C(CCCOc1ccc2[nH]c3nc(O)nc-3cc2c1)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1 | {
"plogp": {
"source": 0.78,
"target": 1.81,
"change": 1.03
},
"qed": {
"source": 0.45,
"target": 0.36,
"change": -0.09
},
"drd2": {
"source": 0.03,
"target": 0.24,
"change": 0.21
},
"bbbp": {
"source": 0.57,
"target": 0.79,
"change": 0.22
},
"mutagenici... | 2 | train | seen | O=C(CCCOc1ccc2[nH]c3nc(O)nc-3cc2c1)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:525e49360fd78d45 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCC4(CC3)CNCCO4)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)N3CCC4(CC3)CNCCO4)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.26, "target": 1.15, "change": 1.41}, "qed": {"source": 0.53, "target": 0.57, "change": 0.04}, "drd2": {"source": 0.08, "target": 0.46, "change": 0.38}, "bbbp": {"source": 0.58, "target": 0.84, "chan... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CCC4(CC3)CNCCO4)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.26,
"target": 1.15,
"change": 1.41
},
"qed": {
"source": 0.53,
"target": 0.57,
"change": 0.04
},
"drd2": {
"source": 0.08,
"target": 0.46,
"change": 0.38
},
"bbbp": {
"source": 0.58,
"target": 0.84,
"change": 0.26
},
"mutagenici... | 0 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:21488a7df2acbfa9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1c(Nc2c(C#N)cncc2C=CCCN2CCN(S(=O)(=O)C(C)C)CC2)ccc2[nH]ccc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficien... | <SMILES> Cc1c(Nc2c(C#N)cncc2C=CCCN2CCC(c3ccccc3)CC2)ccc2[nH]ccc12 </SMILES> | {"source_smiles": "Cc1c(Nc2c(C#N)cncc2C=CCCN2CCN(S(=O)(=O)C(C)C)CC2)ccc2[nH]ccc12", "properties": {"plogp": {"source": 1.39, "target": 3.42, "change": 2.03}, "qed": {"source": 0.49, "target": 0.32, "change": -0.17}, "drd2": {"source": 0.1, "target": 0.75, "change": 0.65}, "bbbp": {"source": 0.58, "target": 0.89, "chang... | bbbp+drd2+plogp | Cc1c(Nc2c(C#N)cncc2C=CCCN2CCN(S(=O)(=O)C(C)C)CC2)ccc2[nH]ccc12 | Cc1c(Nc2c(C#N)cncc2C=CCCN2CCC(c3ccccc3)CC2)ccc2[nH]ccc12 | {
"plogp": {
"source": 1.39,
"target": 3.42,
"change": 2.03
},
"qed": {
"source": 0.49,
"target": 0.32,
"change": -0.17
},
"drd2": {
"source": 0.1,
"target": 0.75,
"change": 0.65
},
"bbbp": {
"source": 0.58,
"target": 0.89,
"change": 0.31
},
"mutagenicit... | 1 | train | seen | Cc1c(Nc2c(C#N)cncc2C=CCCN2CCC(c3ccccc3)CC2)ccc2[nH]ccc12 | bbbp+drd2+plogp |
mumoinstruct:train:a24b40ae53fd81dc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(O)CC3)c(F)cc2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP... | <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccccc4)CC3)c(F)cc2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cn(C2CC2)c2cc(N3CCN(O)CC3)c(F)cc2c1=O", "properties": {"plogp": {"source": 0.11, "target": 1.82, "change": 1.71}, "qed": {"source": 0.88, "target": 0.68, "change": -0.2}, "drd2": {"source": 0.01, "target": 0.96, "change": 0.95}, "bbbp": {"source": 0.33, "target": 0.64, "change": 0.31}, "mutag... | bbbp+drd2+plogp | O=C(O)c1cn(C2CC2)c2cc(N3CCN(O)CC3)c(F)cc2c1=O | O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccccc4)CC3)c(F)cc2c1=O | {
"plogp": {
"source": 0.11,
"target": 1.82,
"change": 1.71
},
"qed": {
"source": 0.88,
"target": 0.68,
"change": -0.2
},
"drd2": {
"source": 0.01,
"target": 0.96,
"change": 0.95
},
"bbbp": {
"source": 0.33,
"target": 0.64,
"change": 0.31
},
"mutagenicit... | 0 | train | seen | O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccccc4)CC3)c(F)cc2c1=O | bbbp+drd2+plogp |
mumoinstruct:train:e35d2d980cf8f3e0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCC[N+](C)(C)C)cc2)c2ccc(O)cc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (p... | <SMILES> CCCN(CCC)CCOc1ccc(Cn2c(-c3ccc(O)cc3)c(C)c3cc(O)ccc32)cc1 </SMILES> | {"source_smiles": "Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCC[N+](C)(C)C)cc2)c2ccc(O)cc12", "properties": {"plogp": {"source": 2.7, "target": 3.73, "change": 1.03}, "qed": {"source": 0.4, "target": 0.26, "change": -0.14}, "drd2": {"source": 0.03, "target": 0.47, "change": 0.44}, "bbbp": {"source": 0.13, "target": 0.4, "change": 0.... | bbbp+drd2+plogp | Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCC[N+](C)(C)C)cc2)c2ccc(O)cc12 | CCCN(CCC)CCOc1ccc(Cn2c(-c3ccc(O)cc3)c(C)c3cc(O)ccc32)cc1 | {
"plogp": {
"source": 2.7,
"target": 3.73,
"change": 1.03
},
"qed": {
"source": 0.4,
"target": 0.26,
"change": -0.14
},
"drd2": {
"source": 0.03,
"target": 0.47,
"change": 0.44
},
"bbbp": {
"source": 0.13,
"target": 0.4,
"change": 0.27
},
"mutagenicity"... | 2 | train | seen | CCCN(CCC)CCOc1ccc(Cn2c(-c3ccc(O)cc3)c(C)c3cc(O)ccc32)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(CC4CC4)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": 1.06, "change": 1.43}, "qed": {"source": 0.42, "target": 0.56, "change": 0.14}, "drd2": {"source": 0.1, "target": 0.57, "change": 0.47}, "bbbp": {"source": 0.54, "target": 0.86, ... | 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(CC4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.37,
"target": 1.06,
"change": 1.43
},
"qed": {
"source": 0.42,
"target": 0.56,
"change": 0.14
},
"drd2": {
"source": 0.1,
"target": 0.57,
"change": 0.47
},
"bbbp": {
"source": 0.54,
"target": 0.86,
"change": 0.32
},
"mutagenicit... | 5 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:0b8184d17366ba5c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCS(=O)(=O)N1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffi... | <SMILES> CCN(CC)C1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 </SMILES> | {"source_smiles": "CCS(=O)(=O)N1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1", "properties": {"plogp": {"source": 0.55, "target": 1.78, "change": 1.23}, "qed": {"source": 0.57, "target": 0.55, "change": -0.02}, "drd2": {"source": 0.01, "target": 0.4, "change": 0.39}, "bbbp": {"source": 0.58, "target": 0.96, "c... | bbbp+drd2+plogp | CCS(=O)(=O)N1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 | CCN(CC)C1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 | {
"plogp": {
"source": 0.55,
"target": 1.78,
"change": 1.23
},
"qed": {
"source": 0.57,
"target": 0.55,
"change": -0.02
},
"drd2": {
"source": 0.01,
"target": 0.4,
"change": 0.39
},
"bbbp": {
"source": 0.58,
"target": 0.96,
"change": 0.38
},
"mutagenicit... | 0 | train | seen | CCN(CC)C1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:321f04daa07134a8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1cc2c(n1)Nc1ccc(F)cc1N=C2N1CC[N+](C)([O-])CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized lo... | <SMILES> Cn1cc2c(n1)Nc1ccc(F)cc1N=C2N1CCN(CC2CC2)CC1 </SMILES> | {"source_smiles": "Cn1cc2c(n1)Nc1ccc(F)cc1N=C2N1CC[N+](C)([O-])CC1", "properties": {"plogp": {"source": -4.19, "target": -2.95, "change": 1.24}, "qed": {"source": 0.59, "target": 0.9, "change": 0.31}, "drd2": {"source": 0.04, "target": 0.74, "change": 0.7}, "bbbp": {"source": 0.68, "target": 0.99, "change": 0.31}, "mut... | bbbp+drd2+plogp | Cn1cc2c(n1)Nc1ccc(F)cc1N=C2N1CC[N+](C)([O-])CC1 | Cn1cc2c(n1)Nc1ccc(F)cc1N=C2N1CCN(CC2CC2)CC1 | {
"plogp": {
"source": -4.19,
"target": -2.95,
"change": 1.24
},
"qed": {
"source": 0.59,
"target": 0.9,
"change": 0.31
},
"drd2": {
"source": 0.04,
"target": 0.74,
"change": 0.7
},
"bbbp": {
"source": 0.68,
"target": 0.99,
"change": 0.31
},
"mutagenicit... | 5 | train | seen | Cn1cc2c(n1)Nc1ccc(F)cc1N=C2N1CCN(CC2CC2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:7432fb5555db26bf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2C)C4O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water pa... | <SMILES> CN1CCC23c4c5ccc(O)c4OC2c2c(c4ccccc4n2C)CC3(O)C1C5 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2C)C4O5", "properties": {"plogp": {"source": -28.97, "target": -26.54, "change": 2.43}, "qed": {"source": 0.27, "target": 0.62, "change": 0.35}, "drd2": {"source": 0.04, "target": 0.88, "change": 0.84}, "bbbp": {"source": 0.55, ... | bbbp+drd2+plogp | CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2C)C4O5 | CN1CCC23c4c5ccc(O)c4OC2c2c(c4ccccc4n2C)CC3(O)C1C5 | {
"plogp": {
"source": -28.97,
"target": -26.54,
"change": 2.43
},
"qed": {
"source": 0.27,
"target": 0.62,
"change": 0.35
},
"drd2": {
"source": 0.04,
"target": 0.88,
"change": 0.84
},
"bbbp": {
"source": 0.55,
"target": 0.98,
"change": 0.43
},
"mutagen... | 1 | train | seen | CN1CCC23c4c5ccc(O)c4OC2c2c(c4ccccc4n2C)CC3(O)C1C5 | bbbp+drd2+plogp |
mumoinstruct:train:7a39b2c38dc8c3aa | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCNC(=O)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (p... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCC4(CCN(C)CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCNC(=O)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": 0.22, "target": 1.22, "change": 1.0}, "qed": {"source": 0.58, "target": 0.5, "change": -0.08}, "drd2": {"source": 0.0, "target": 0.24, "change": 0.24}, "bbbp": {"source": 0.36, "target": 0.62, "change": 0.... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CCNC(=O)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCC4(CCN(C)CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": 0.22,
"target": 1.22,
"change": 1
},
"qed": {
"source": 0.58,
"target": 0.5,
"change": -0.08
},
"drd2": {
"source": 0,
"target": 0.24,
"change": 0.24
},
"bbbp": {
"source": 0.36,
"target": 0.62,
"change": 0.26
},
"mutagenicity": {
... | 5 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCC4(CCN(C)CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
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