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:6592278f33d94868 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)Nc1nc(-c2ccc(OCCN3CCOCC3)cc2)cc2ncn(C)c(=O)c12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalize... | <SMILES> CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(NC(C)C)n3)cc2)CC1 </SMILES> | {"source_smiles": "CC(C)Nc1nc(-c2ccc(OCCN3CCOCC3)cc2)cc2ncn(C)c(=O)c12", "properties": {"plogp": {"source": 0.84, "target": 1.84, "change": 1.0}, "qed": {"source": 0.63, "target": 0.69, "change": 0.06}, "drd2": {"source": 0.02, "target": 0.47, "change": 0.45}, "bbbp": {"source": 0.59, "target": 0.93, "change": 0.34}, "... | bbbp+drd2+plogp | CC(C)Nc1nc(-c2ccc(OCCN3CCOCC3)cc2)cc2ncn(C)c(=O)c12 | CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(NC(C)C)n3)cc2)CC1 | {
"plogp": {
"source": 0.84,
"target": 1.84,
"change": 1
},
"qed": {
"source": 0.63,
"target": 0.69,
"change": 0.06
},
"drd2": {
"source": 0.02,
"target": 0.47,
"change": 0.45
},
"bbbp": {
"source": 0.59,
"target": 0.93,
"change": 0.34
},
"mutagenicity":... | 5 | train | seen | CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(NC(C)C)n3)cc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:cfd3d737d22ec029 | 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(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coe... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.0, "target": 1.43, "change": 1.43}, "qed": {"source": 0.41, "target": 0.53, "change": 0.12}, "drd2": {"source": 0.1, "target": 0.57, "change": 0.47}, "bbbp": {"source": 0.51, "target": 0.81, ... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": 0,
"target": 1.43,
"change": 1.43
},
"qed": {
"source": 0.41,
"target": 0.53,
"change": 0.12
},
"drd2": {
"source": 0.1,
"target": 0.57,
"change": 0.47
},
"bbbp": {
"source": 0.51,
"target": 0.81,
"change": 0.3
},
"mutagenicity": {... | 4 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:412209270401deb7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccn(C)n5)C4)CC3C(=O)O)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (p... | <SMILES> COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5c(OC)ccc(F)c5F)C4)CC3C(=O)O)c2c1 </SMILES> | {"source_smiles": "COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccn(C)n5)C4)CC3C(=O)O)c2c1", "properties": {"plogp": {"source": 0.1, "target": 1.22, "change": 1.12}, "qed": {"source": 0.51, "target": 0.38, "change": -0.13}, "drd2": {"source": 0.16, "target": 0.44, "change": 0.28}, "bbbp": {"source": 0.71, "target": 0.91, "change": ... | bbbp+drd2+plogp | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccn(C)n5)C4)CC3C(=O)O)c2c1 | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5c(OC)ccc(F)c5F)C4)CC3C(=O)O)c2c1 | {
"plogp": {
"source": 0.1,
"target": 1.22,
"change": 1.12
},
"qed": {
"source": 0.51,
"target": 0.38,
"change": -0.13
},
"drd2": {
"source": 0.16,
"target": 0.44,
"change": 0.28
},
"bbbp": {
"source": 0.71,
"target": 0.91,
"change": 0.2
},
"mutagenicity... | 4 | train | seen | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5c(OC)ccc(F)c5F)C4)CC3C(=O)O)c2c1 | bbbp+drd2+plogp |
mumoinstruct:train:ea1ee5a268b9b306 | 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)Nc1nn[nH]n1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pena... | <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C </SMILES> | {"source_smiles": "Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)Nc1nn[nH]n1", "properties": {"plogp": {"source": -1.36, "target": 0.32, "change": 1.68}, "qed": {"source": 0.47, "target": 0.9, "change": 0.43}, "drd2": {"source": 0.02, "target": 0.24, "change": 0.22}, "bbbp": {"source": 0.4, "target": 0.82, "change": 0.42... | bbbp+drd2+plogp | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)Nc1nn[nH]n1 | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C | {
"plogp": {
"source": -1.36,
"target": 0.32,
"change": 1.68
},
"qed": {
"source": 0.47,
"target": 0.9,
"change": 0.43
},
"drd2": {
"source": 0.02,
"target": 0.24,
"change": 0.22
},
"bbbp": {
"source": 0.4,
"target": 0.82,
"change": 0.42
},
"mutagenicity... | 4 | train | seen | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C | bbbp+drd2+plogp |
mumoinstruct:train:7eb858abcbe6a16d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#Cc1cc(Nc2nc(NC3CC3)c3ncc(C#N)n3n2)c(Cl)c(NN2CCOCC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pena... | <SMILES> N#Cc1cc(Nc2nc(NC3CC3)c3ncc(C#N)n3n2)c(Cl)c(C2CCN(CCC(F)(F)F)CC2)c1 </SMILES> | {"source_smiles": "N#Cc1cc(Nc2nc(NC3CC3)c3ncc(C#N)n3n2)c(Cl)c(NN2CCOCC2)c1", "properties": {"plogp": {"source": -0.23, "target": 1.52, "change": 1.75}, "qed": {"source": 0.51, "target": 0.44, "change": -0.07}, "drd2": {"source": 0.02, "target": 0.46, "change": 0.44}, "bbbp": {"source": 0.36, "target": 0.79, "change": 0... | bbbp+drd2+plogp | N#Cc1cc(Nc2nc(NC3CC3)c3ncc(C#N)n3n2)c(Cl)c(NN2CCOCC2)c1 | N#Cc1cc(Nc2nc(NC3CC3)c3ncc(C#N)n3n2)c(Cl)c(C2CCN(CCC(F)(F)F)CC2)c1 | {
"plogp": {
"source": -0.23,
"target": 1.52,
"change": 1.75
},
"qed": {
"source": 0.51,
"target": 0.44,
"change": -0.07
},
"drd2": {
"source": 0.02,
"target": 0.46,
"change": 0.44
},
"bbbp": {
"source": 0.36,
"target": 0.79,
"change": 0.43
},
"mutagenic... | 2 | train | seen | N#Cc1cc(Nc2nc(NC3CC3)c3ncc(C#N)n3n2)c(Cl)c(C2CCN(CCC(F)(F)F)CC2)c1 | bbbp+drd2+plogp |
mumoinstruct:train:fe2141af3a10ec94 | 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(N4CCC(CO)C4)n3)ccc21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (... | <SMILES> CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)cc2C)CC1 </SMILES> | {"source_smiles": "CN1C(=O)C(=O)c2cc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)ccc21", "properties": {"plogp": {"source": -1.1, "target": 0.56, "change": 1.66}, "qed": {"source": 0.63, "target": 0.63, "change": 0.0}, "drd2": {"source": 0.0, "target": 0.46, "change": 0.46}, "bbbp": {"source": 0.34, "target": 0.86, "change": 0... | bbbp+drd2+plogp | CN1C(=O)C(=O)c2cc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)ccc21 | CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)cc2C)CC1 | {
"plogp": {
"source": -1.1,
"target": 0.56,
"change": 1.66
},
"qed": {
"source": 0.63,
"target": 0.63,
"change": 0
},
"drd2": {
"source": 0,
"target": 0.46,
"change": 0.46
},
"bbbp": {
"source": 0.34,
"target": 0.86,
"change": 0.52
},
"mutagenicity": {
... | 0 | train | seen | CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)cc2C)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:34c9345283d6f579 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octano... | <SMILES> O=C(Oc1cccc2[nH]c3c(c12)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5)c1ccccc1 </SMILES> | {"source_smiles": "N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -29.18, "target": -18.28, "change": 10.9}, "qed": {"source": 0.16, "target": 0.26, "change": 0.1}, "drd2": {"source": 0.03, "target": 0.52, "change": 0.49}, "bbbp": {"source... | bbbp+drd2+plogp | N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | O=C(Oc1cccc2[nH]c3c(c12)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5)c1ccccc1 | {
"plogp": {
"source": -29.18,
"target": -18.28,
"change": 10.9
},
"qed": {
"source": 0.16,
"target": 0.26,
"change": 0.1
},
"drd2": {
"source": 0.03,
"target": 0.52,
"change": 0.49
},
"bbbp": {
"source": 0.3,
"target": 0.77,
"change": 0.47
},
"mutagenic... | 1 | train | seen | O=C(Oc1cccc2[nH]c3c(c12)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5)c1ccccc1 | bbbp+drd2+plogp |
mumoinstruct:train:42b08870b34cc375 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCC(O)CO)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pena... | <SMILES> CN1CCN(CCNC(=O)c2ccc3c(c2)C(=O)c2ccc(Nc4ccc(F)cc4F)cc2CC3)CC1 </SMILES> | {"source_smiles": "O=C(NCC(O)CO)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2", "properties": {"plogp": {"source": -2.66, "target": -1.56, "change": 1.1}, "qed": {"source": 0.46, "target": 0.53, "change": 0.07}, "drd2": {"source": 0.04, "target": 0.43, "change": 0.39}, "bbbp": {"source": 0.63, "target": 0.92, "change": 0.... | bbbp+drd2+plogp | O=C(NCC(O)CO)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2 | CN1CCN(CCNC(=O)c2ccc3c(c2)C(=O)c2ccc(Nc4ccc(F)cc4F)cc2CC3)CC1 | {
"plogp": {
"source": -2.66,
"target": -1.56,
"change": 1.1
},
"qed": {
"source": 0.46,
"target": 0.53,
"change": 0.07
},
"drd2": {
"source": 0.04,
"target": 0.43,
"change": 0.39
},
"bbbp": {
"source": 0.63,
"target": 0.92,
"change": 0.29
},
"mutagenici... | 2 | train | seen | CN1CCN(CCNC(=O)c2ccc3c(c2)C(=O)c2ccc(Nc4ccc(F)cc4F)cc2CC3)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:0d1b75535d06c60d | 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(CCCNC(=O)c2cccs2)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": 1.71, "change": 1.71}, "qed": {"source": 0.31, "target": 0.34, "change": 0.03}, "drd2": {"source": 0.14, "target": 0.35, "change": 0.21}, "bbbp": {"source": 0.48, "target": 0.72... | bbbp+drd2+plogp | CCN1CCN(c2cccc3c2CN(C(CCCNS(=O)(=O)c2c[nH]cn2)c2ccc(OC)c(OC)c2)C3=O)CC1 | CCN1CCN(c2cccc3c2CN(C(CCCNC(=O)c2cccs2)c2ccc(OC)c(OC)c2)C3=O)CC1 | {
"plogp": {
"source": 0,
"target": 1.71,
"change": 1.71
},
"qed": {
"source": 0.31,
"target": 0.34,
"change": 0.03
},
"drd2": {
"source": 0.14,
"target": 0.35,
"change": 0.21
},
"bbbp": {
"source": 0.48,
"target": 0.72,
"change": 0.24
},
"mutagenicity":... | 0 | train | seen | CCN1CCN(c2cccc3c2CN(C(CCCNC(=O)c2cccs2)c2ccc(OC)c(OC)c2)C3=O)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:9de575312f2b9819 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCC4(CC3)CNC4)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient ... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCC4(CC3)CNC4)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": 0.03, "target": 1.15, "change": 1.12}, "qed": {"source": 0.57, "target": 0.57, "change": 0.0}, "drd2": {"source": 0.08, "target": 0.46, "change": 0.38}, "bbbp": {"source": 0.54, "target": 0.84, "change":... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CCC4(CC3)CNC4)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": 0.03,
"target": 1.15,
"change": 1.12
},
"qed": {
"source": 0.57,
"target": 0.57,
"change": 0
},
"drd2": {
"source": 0.08,
"target": 0.46,
"change": 0.38
},
"bbbp": {
"source": 0.54,
"target": 0.84,
"change": 0.3
},
"mutagenicity": ... | 0 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:e4a17b82e995cb62 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1C2CCN(CC2)C1Cc1cccnc1)c1ccc(CO)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Yo... | <SMILES> O=C(NC1C2CCN(CC2)C1Cc1cccnc1)c1ccc(Cl)c(Cl)c1 </SMILES> | {"source_smiles": "O=C(NC1C2CCN(CC2)C1Cc1cccnc1)c1ccc(CO)cc1", "properties": {"plogp": {"source": -0.99, "target": 0.24, "change": 1.23}, "qed": {"source": 0.86, "target": 0.86, "change": 0.0}, "drd2": {"source": 0.38, "target": 0.7, "change": 0.32}, "bbbp": {"source": 0.76, "target": 0.97, "change": 0.21}, "mutagenici... | bbbp+drd2+plogp | O=C(NC1C2CCN(CC2)C1Cc1cccnc1)c1ccc(CO)cc1 | O=C(NC1C2CCN(CC2)C1Cc1cccnc1)c1ccc(Cl)c(Cl)c1 | {
"plogp": {
"source": -0.99,
"target": 0.24,
"change": 1.23
},
"qed": {
"source": 0.86,
"target": 0.86,
"change": 0
},
"drd2": {
"source": 0.38,
"target": 0.7,
"change": 0.32
},
"bbbp": {
"source": 0.76,
"target": 0.97,
"change": 0.21
},
"mutagenicity":... | 5 | train | seen | O=C(NC1C2CCN(CC2)C1Cc1cccnc1)c1ccc(Cl)c(Cl)c1 | bbbp+drd2+plogp |
mumoinstruct:train:9143c6805ddfb93b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCCc1cccc(C=NNC(=O)CN2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)c1O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pena... | <SMILES> CCCc1cccc(C=NNC(=O)CN2CCN(Cc3ccc(F)cc3)CC2)c1O </SMILES> | {"source_smiles": "CCCc1cccc(C=NNC(=O)CN2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)c1O", "properties": {"plogp": {"source": 0.1, "target": 1.32, "change": 1.22}, "qed": {"source": 0.37, "target": 0.52, "change": 0.15}, "drd2": {"source": 0.07, "target": 0.54, "change": 0.47}, "bbbp": {"source": 0.51, "target": 0.85, "change": 0.34... | bbbp+drd2+plogp | CCCc1cccc(C=NNC(=O)CN2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)c1O | CCCc1cccc(C=NNC(=O)CN2CCN(Cc3ccc(F)cc3)CC2)c1O | {
"plogp": {
"source": 0.1,
"target": 1.32,
"change": 1.22
},
"qed": {
"source": 0.37,
"target": 0.52,
"change": 0.15
},
"drd2": {
"source": 0.07,
"target": 0.54,
"change": 0.47
},
"bbbp": {
"source": 0.51,
"target": 0.85,
"change": 0.34
},
"mutagenicity... | 4 | train | seen | CCCc1cccc(C=NNC(=O)CN2CCN(Cc3ccc(F)cc3)CC2)c1O | bbbp+drd2+plogp |
mumoinstruct:train:381313f01cb184a1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pen... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CCCS(C)(=O)=O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)c(Cl)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.45, "target": 0.62, "change": 1.07}, "qed": {"source": 0.59, "target": 0.43, "change": -0.16}, "drd2": {"source": 0.01, "target": 0.32, "change": 0.31}, "bbbp": {"source": 0.34, "target": 0.72, "change": ... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(CCCS(C)(=O)=O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.45,
"target": 0.62,
"change": 1.07
},
"qed": {
"source": 0.59,
"target": 0.43,
"change": -0.16
},
"drd2": {
"source": 0.01,
"target": 0.32,
"change": 0.31
},
"bbbp": {
"source": 0.34,
"target": 0.72,
"change": 0.38
},
"mutagenic... | 5 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(CCCS(C)(=O)=O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:f4eb980d804f4f22 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1c(N2CCC(O)(CN)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penal... | <SMILES> COc1c(N2CCN(C)C(c3ccccc3)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 </SMILES> | {"source_smiles": "COc1c(N2CCC(O)(CN)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12", "properties": {"plogp": {"source": -1.13, "target": 0.98, "change": 2.11}, "qed": {"source": 0.7, "target": 0.64, "change": -0.06}, "drd2": {"source": 0.04, "target": 0.26, "change": 0.22}, "bbbp": {"source": 0.43, "target": 0.72, "change": 0.2... | bbbp+drd2+plogp | COc1c(N2CCC(O)(CN)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 | COc1c(N2CCN(C)C(c3ccccc3)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 | {
"plogp": {
"source": -1.13,
"target": 0.98,
"change": 2.11
},
"qed": {
"source": 0.7,
"target": 0.64,
"change": -0.06
},
"drd2": {
"source": 0.04,
"target": 0.26,
"change": 0.22
},
"bbbp": {
"source": 0.43,
"target": 0.72,
"change": 0.29
},
"mutagenici... | 4 | train | seen | COc1c(N2CCN(C)C(c3ccccc3)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 | bbbp+drd2+plogp |
mumoinstruct:train:0fd4b67975d2353f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OC(COc1cccc2ncccc12)CN1CCNCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your response ... | <SMILES> OC(COc1cccc2ncccc12)CN1CCN(C2c3ccccc3-c3ccccc32)CC1 </SMILES> | {"source_smiles": "OC(COc1cccc2ncccc12)CN1CCNCC1", "properties": {"plogp": {"source": -0.36, "target": 1.81, "change": 2.17}, "qed": {"source": 0.85, "target": 0.47, "change": -0.38}, "drd2": {"source": 0.03, "target": 0.54, "change": 0.51}, "bbbp": {"source": 0.68, "target": 0.89, "change": 0.21}, "mutagenicity": {"so... | bbbp+drd2+plogp | OC(COc1cccc2ncccc12)CN1CCNCC1 | OC(COc1cccc2ncccc12)CN1CCN(C2c3ccccc3-c3ccccc32)CC1 | {
"plogp": {
"source": -0.36,
"target": 1.81,
"change": 2.17
},
"qed": {
"source": 0.85,
"target": 0.47,
"change": -0.38
},
"drd2": {
"source": 0.03,
"target": 0.54,
"change": 0.51
},
"bbbp": {
"source": 0.68,
"target": 0.89,
"change": 0.21
},
"mutagenic... | 1 | train | seen | OC(COc1cccc2ncccc12)CN1CCN(C2c3ccccc3-c3ccccc32)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:357286c153731a49 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(O)C3)nc21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Y... | <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)nc21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(O)C3)nc21", "properties": {"plogp": {"source": -0.66, "target": 1.14, "change": 1.8}, "qed": {"source": 0.85, "target": 0.7, "change": -0.15}, "drd2": {"source": 0.0, "target": 0.22, "change": 0.22}, "bbbp": {"source": 0.17, "target": 0.63, "change": 0.46}, "mutagenic... | bbbp+drd2+plogp | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(O)C3)nc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)nc21 | {
"plogp": {
"source": -0.66,
"target": 1.14,
"change": 1.8
},
"qed": {
"source": 0.85,
"target": 0.7,
"change": -0.15
},
"drd2": {
"source": 0,
"target": 0.22,
"change": 0.22
},
"bbbp": {
"source": 0.17,
"target": 0.63,
"change": 0.46
},
"mutagenicity":... | 2 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)nc21 | bbbp+drd2+plogp |
mumoinstruct:train:d26399e73d467d53 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Y... | <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccccc4)CC3)c(F)cc2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O", "properties": {"plogp": {"source": 0.27, "target": 1.82, "change": 1.55}, "qed": {"source": 0.89, "target": 0.68, "change": -0.21}, "drd2": {"source": 0.08, "target": 0.96, "change": 0.88}, "bbbp": {"source": 0.29, "target": 0.64, "change": 0.35}, "mutagen... | bbbp+drd2+plogp | O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O | O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccccc4)CC3)c(F)cc2c1=O | {
"plogp": {
"source": 0.27,
"target": 1.82,
"change": 1.55
},
"qed": {
"source": 0.89,
"target": 0.68,
"change": -0.21
},
"drd2": {
"source": 0.08,
"target": 0.96,
"change": 0.88
},
"bbbp": {
"source": 0.29,
"target": 0.64,
"change": 0.35
},
"mutagenici... | 4 | train | seen | O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccccc4)CC3)c(F)cc2c1=O | bbbp+drd2+plogp |
mumoinstruct:train:074bf62127e563cf | 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(N(C)C)CC2)ccc2[nH]ccc12 </SMILES> | {"source_smiles": "Cc1c(Nc2c(C#N)cncc2C=CCCN2CCC(O)C2)ccc2[nH]ccc12", "properties": {"plogp": {"source": 0.81, "target": 1.97, "change": 1.16}, "qed": {"source": 0.6, "target": 0.56, "change": -0.04}, "drd2": {"source": 0.18, "target": 0.58, "change": 0.4}, "bbbp": {"source": 0.53, "target": 0.94, "change": 0.41}, "mut... | bbbp+drd2+plogp | Cc1c(Nc2c(C#N)cncc2C=CCCN2CCC(O)C2)ccc2[nH]ccc12 | Cc1c(Nc2c(C#N)cncc2C=CCCN2CCC(N(C)C)CC2)ccc2[nH]ccc12 | {
"plogp": {
"source": 0.81,
"target": 1.97,
"change": 1.16
},
"qed": {
"source": 0.6,
"target": 0.56,
"change": -0.04
},
"drd2": {
"source": 0.18,
"target": 0.58,
"change": 0.4
},
"bbbp": {
"source": 0.53,
"target": 0.94,
"change": 0.41
},
"mutagenicity... | 4 | train | seen | Cc1c(Nc2c(C#N)cncc2C=CCCN2CCC(N(C)C)CC2)ccc2[nH]ccc12 | bbbp+drd2+plogp |
mumoinstruct:train:e026116dbffa3346 | 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)N1CCCN(C(=O)N2CCOCC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficien... | <SMILES> CCN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1 </SMILES> | {"source_smiles": "O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCCN(C(=O)N2CCOCC2)CC1", "properties": {"plogp": {"source": -2.9, "target": 1.07, "change": 3.97}, "qed": {"source": 0.6, "target": 0.74, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.22, "change": 0.21}, "bbbp": {"source": 0.59, "target": 0.88, "change... | bbbp+drd2+plogp | O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCCN(C(=O)N2CCOCC2)CC1 | CCN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1 | {
"plogp": {
"source": -2.9,
"target": 1.07,
"change": 3.97
},
"qed": {
"source": 0.6,
"target": 0.74,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0.22,
"change": 0.21
},
"bbbp": {
"source": 0.59,
"target": 0.88,
"change": 0.29
},
"mutagenicity... | 5 | train | seen | CCN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:fe52c85ec65ed25d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(CN1CCOCC1)[NH+]1CCC(Oc2cccc(C#N)c2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Yo... | <SMILES> CC(CN1CCOCC1)[NH+]1CCC(Oc2cccc(-c3ccccc3Cl)c2)CC1 </SMILES> | {"source_smiles": "CC(CN1CCOCC1)[NH+]1CCC(Oc2cccc(C#N)c2)CC1", "properties": {"plogp": {"source": -2.06, "target": -0.02, "change": 2.04}, "qed": {"source": 0.86, "target": 0.78, "change": -0.08}, "drd2": {"source": 0.03, "target": 0.35, "change": 0.32}, "bbbp": {"source": 0.42, "target": 0.69, "change": 0.27}, "mutage... | bbbp+drd2+plogp | CC(CN1CCOCC1)[NH+]1CCC(Oc2cccc(C#N)c2)CC1 | CC(CN1CCOCC1)[NH+]1CCC(Oc2cccc(-c3ccccc3Cl)c2)CC1 | {
"plogp": {
"source": -2.06,
"target": -0.02,
"change": 2.04
},
"qed": {
"source": 0.86,
"target": 0.78,
"change": -0.08
},
"drd2": {
"source": 0.03,
"target": 0.35,
"change": 0.32
},
"bbbp": {
"source": 0.42,
"target": 0.69,
"change": 0.27
},
"mutageni... | 0 | train | seen | CC(CN1CCOCC1)[NH+]1CCC(Oc2cccc(-c3ccccc3Cl)c2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:7dc63c4db39bad21 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NCC(O)CNc1cc(-c2cccc(NCc3cccc(F)c3)n2)c(Cl)cn1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized log... | <SMILES> CN1CCN(CCNc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1 </SMILES> | {"source_smiles": "NCC(O)CNc1cc(-c2cccc(NCc3cccc(F)c3)n2)c(Cl)cn1", "properties": {"plogp": {"source": 0.85, "target": 2.08, "change": 1.23}, "qed": {"source": 0.46, "target": 0.53, "change": 0.07}, "drd2": {"source": 0.03, "target": 0.37, "change": 0.34}, "bbbp": {"source": 0.48, "target": 0.86, "change": 0.38}, "muta... | bbbp+drd2+plogp | NCC(O)CNc1cc(-c2cccc(NCc3cccc(F)c3)n2)c(Cl)cn1 | CN1CCN(CCNc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1 | {
"plogp": {
"source": 0.85,
"target": 2.08,
"change": 1.23
},
"qed": {
"source": 0.46,
"target": 0.53,
"change": 0.07
},
"drd2": {
"source": 0.03,
"target": 0.37,
"change": 0.34
},
"bbbp": {
"source": 0.48,
"target": 0.86,
"change": 0.38
},
"mutagenicit... | 0 | train | seen | CN1CCN(CCNc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:92b7911472e4933e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(OC6OC(C(N)=O)C(O)C(O)C6O)c4OC2C(O)C=CC3C1C5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (... | <SMILES> Cc1ccc2c3c1OC1C(O)C=CC4C(C2)N(C)CCC341 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(OC6OC(C(N)=O)C(O)C(O)C6O)c4OC2C(O)C=CC3C1C5", "properties": {"plogp": {"source": -30.78, "target": -27.41, "change": 3.37}, "qed": {"source": 0.33, "target": 0.74, "change": 0.41}, "drd2": {"source": 0.02, "target": 0.36, "change": 0.34}, "bbbp": {"source": 0.55, "target": 0.99, "chan... | bbbp+drd2+plogp | CN1CCC23c4c5ccc(OC6OC(C(N)=O)C(O)C(O)C6O)c4OC2C(O)C=CC3C1C5 | Cc1ccc2c3c1OC1C(O)C=CC4C(C2)N(C)CCC341 | {
"plogp": {
"source": -30.78,
"target": -27.41,
"change": 3.37
},
"qed": {
"source": 0.33,
"target": 0.74,
"change": 0.41
},
"drd2": {
"source": 0.02,
"target": 0.36,
"change": 0.34
},
"bbbp": {
"source": 0.55,
"target": 0.99,
"change": 0.44
},
"mutagen... | 1 | train | seen | Cc1ccc2c3c1OC1C(O)C=CC4C(C2)N(C)CCC341 | bbbp+drd2+plogp |
mumoinstruct:train:a1b1d70d2cef0230 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1C(=O)CS(=O)(=O)c2cc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)ccc21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffici... | <SMILES> CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)cc2C)CC1 </SMILES> | {"source_smiles": "CN1C(=O)CS(=O)(=O)c2cc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)ccc21", "properties": {"plogp": {"source": -1.79, "target": 0.56, "change": 2.35}, "qed": {"source": 0.59, "target": 0.63, "change": 0.04}, "drd2": {"source": 0.0, "target": 0.46, "change": 0.46}, "bbbp": {"source": 0.49, "target": 0.86, "cha... | bbbp+drd2+plogp | CN1C(=O)CS(=O)(=O)c2cc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)ccc21 | CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)cc2C)CC1 | {
"plogp": {
"source": -1.79,
"target": 0.56,
"change": 2.35
},
"qed": {
"source": 0.59,
"target": 0.63,
"change": 0.04
},
"drd2": {
"source": 0,
"target": 0.46,
"change": 0.46
},
"bbbp": {
"source": 0.49,
"target": 0.86,
"change": 0.37
},
"mutagenicity"... | 0 | train | seen | CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)cc2C)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:7c50c5b8905969c0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C(=O)CNc1ccc(NS(C)(=O)=O)cc1)C(CN1CCC(O)C1)c1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penal... | <SMILES> CN(C(=O)CNc1ccc(Cl)c(Cl)c1)C(CN1CCC(O)C1)c1ccccc1 </SMILES> | {"source_smiles": "CN(C(=O)CNc1ccc(NS(C)(=O)=O)cc1)C(CN1CCC(O)C1)c1ccccc1", "properties": {"plogp": {"source": -0.4, "target": 1.05, "change": 1.45}, "qed": {"source": 0.54, "target": 0.72, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.39, "change": 0.39}, "bbbp": {"source": 0.32, "target": 0.8, "change": 0.48},... | bbbp+drd2+plogp | CN(C(=O)CNc1ccc(NS(C)(=O)=O)cc1)C(CN1CCC(O)C1)c1ccccc1 | CN(C(=O)CNc1ccc(Cl)c(Cl)c1)C(CN1CCC(O)C1)c1ccccc1 | {
"plogp": {
"source": -0.4,
"target": 1.05,
"change": 1.45
},
"qed": {
"source": 0.54,
"target": 0.72,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0.39,
"change": 0.39
},
"bbbp": {
"source": 0.32,
"target": 0.8,
"change": 0.48
},
"mutagenicity": ... | 4 | train | seen | CN(C(=O)CNc1ccc(Cl)c(Cl)c1)C(CN1CCC(O)C1)c1ccccc1 | bbbp+drd2+plogp |
mumoinstruct:train:f1860c7b2756b2d8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Nc1cccc(S(=O)(=O)N2CCN(c3ccc(N4CC(Cn5ccnn5)OC4=O)cc3F)CC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient ... | <SMILES> Cc1ccc(CN2CCN(c3ccc(N4CC(Cn5ccnn5)OC4=O)cc3F)CC2)s1 </SMILES> | {"source_smiles": "Nc1cccc(S(=O)(=O)N2CCN(c3ccc(N4CC(Cn5ccnn5)OC4=O)cc3F)CC2)c1", "properties": {"plogp": {"source": -0.63, "target": 0.47, "change": 1.1}, "qed": {"source": 0.5, "target": 0.57, "change": 0.07}, "drd2": {"source": 0.0, "target": 0.23, "change": 0.23}, "bbbp": {"source": 0.46, "target": 0.79, "change": ... | bbbp+drd2+plogp | Nc1cccc(S(=O)(=O)N2CCN(c3ccc(N4CC(Cn5ccnn5)OC4=O)cc3F)CC2)c1 | Cc1ccc(CN2CCN(c3ccc(N4CC(Cn5ccnn5)OC4=O)cc3F)CC2)s1 | {
"plogp": {
"source": -0.63,
"target": 0.47,
"change": 1.1
},
"qed": {
"source": 0.5,
"target": 0.57,
"change": 0.07
},
"drd2": {
"source": 0,
"target": 0.23,
"change": 0.23
},
"bbbp": {
"source": 0.46,
"target": 0.79,
"change": 0.33
},
"mutagenicity": ... | 5 | train | seen | Cc1ccc(CN2CCN(c3ccc(N4CC(Cn5ccnn5)OC4=O)cc3F)CC2)s1 | bbbp+drd2+plogp |
mumoinstruct:train:2315c21f4fbd6f0c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(CCc1ccccc1)N(C)CC[NH+](C)C </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your response ... | <SMILES> CCCN(C)C(C)CCc1ccccc1 </SMILES> | {"source_smiles": "CC(CCc1ccccc1)N(C)CC[NH+](C)C", "properties": {"plogp": {"source": -1.35, "target": 1.75, "change": 3.1}, "qed": {"source": 0.74, "target": 0.69, "change": -0.05}, "drd2": {"source": 0.11, "target": 0.46, "change": 0.35}, "bbbp": {"source": 0.78, "target": 0.99, "change": 0.21}, "mutagenicity": {"sou... | bbbp+drd2+plogp | CC(CCc1ccccc1)N(C)CC[NH+](C)C | CCCN(C)C(C)CCc1ccccc1 | {
"plogp": {
"source": -1.35,
"target": 1.75,
"change": 3.1
},
"qed": {
"source": 0.74,
"target": 0.69,
"change": -0.05
},
"drd2": {
"source": 0.11,
"target": 0.46,
"change": 0.35
},
"bbbp": {
"source": 0.78,
"target": 0.99,
"change": 0.21
},
"mutagenici... | 4 | train | seen | CCCN(C)C(C)CCc1ccccc1 | bbbp+drd2+plogp |
mumoinstruct:train:d4575bdec8e77c89 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1cnc(N2CCOCC2)cn1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (... | <SMILES> CC(C)CC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1cnc(N2CCOCC2)cn1", "properties": {"plogp": {"source": 0.14, "target": 1.25, "change": 1.11}, "qed": {"source": 0.59, "target": 0.74, "change": 0.15}, "drd2": {"source": 0.3, "target": 0.83, "change": 0.53}, "bbbp": {"source": 0.68, "target": 0.97, "change": ... | bbbp+drd2+plogp | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1cnc(N2CCOCC2)cn1 | CC(C)CC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | {
"plogp": {
"source": 0.14,
"target": 1.25,
"change": 1.11
},
"qed": {
"source": 0.59,
"target": 0.74,
"change": 0.15
},
"drd2": {
"source": 0.3,
"target": 0.83,
"change": 0.53
},
"bbbp": {
"source": 0.68,
"target": 0.97,
"change": 0.29
},
"mutagenicity... | 1 | train | seen | CC(C)CC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:8800eb9aef0ec6f3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=S(=O)(c1ccc(OCC(O)CN2CCN(c3ccc(F)cc3)CC2)cc1)N1CCOCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pena... | <SMILES> OC(COc1ccc(F)cc1)CN1CCN(c2ccc(F)cc2)CC1 </SMILES> | {"source_smiles": "O=S(=O)(c1ccc(OCC(O)CN2CCN(c3ccc(F)cc3)CC2)cc1)N1CCOCC1", "properties": {"plogp": {"source": -0.07, "target": 1.12, "change": 1.19}, "qed": {"source": 0.61, "target": 0.87, "change": 0.26}, "drd2": {"source": 0.05, "target": 0.41, "change": 0.36}, "bbbp": {"source": 0.42, "target": 0.91, "change": 0.... | bbbp+drd2+plogp | O=S(=O)(c1ccc(OCC(O)CN2CCN(c3ccc(F)cc3)CC2)cc1)N1CCOCC1 | OC(COc1ccc(F)cc1)CN1CCN(c2ccc(F)cc2)CC1 | {
"plogp": {
"source": -0.07,
"target": 1.12,
"change": 1.19
},
"qed": {
"source": 0.61,
"target": 0.87,
"change": 0.26
},
"drd2": {
"source": 0.05,
"target": 0.41,
"change": 0.36
},
"bbbp": {
"source": 0.42,
"target": 0.91,
"change": 0.49
},
"mutagenici... | 4 | train | seen | OC(COc1ccc(F)cc1)CN1CCN(c2ccc(F)cc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:d5f7ec06ddf7d98f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)Cc1ccc(-c2cc3ccncc3cc2OC2CCNCC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP... | <SMILES> FC(F)(F)Oc1ccc(-c2cc3ccncc3cc2OC2CCNCC2)cc1 </SMILES> | {"source_smiles": "NS(=O)(=O)Cc1ccc(-c2cc3ccncc3cc2OC2CCNCC2)cc1", "properties": {"plogp": {"source": 1.02, "target": 2.57, "change": 1.55}, "qed": {"source": 0.69, "target": 0.69, "change": 0.0}, "drd2": {"source": 0.19, "target": 0.49, "change": 0.3}, "bbbp": {"source": 0.69, "target": 0.94, "change": 0.25}, "mutagen... | bbbp+drd2+plogp | NS(=O)(=O)Cc1ccc(-c2cc3ccncc3cc2OC2CCNCC2)cc1 | FC(F)(F)Oc1ccc(-c2cc3ccncc3cc2OC2CCNCC2)cc1 | {
"plogp": {
"source": 1.02,
"target": 2.57,
"change": 1.55
},
"qed": {
"source": 0.69,
"target": 0.69,
"change": 0
},
"drd2": {
"source": 0.19,
"target": 0.49,
"change": 0.3
},
"bbbp": {
"source": 0.69,
"target": 0.94,
"change": 0.25
},
"mutagenicity": ... | 2 | train | seen | FC(F)(F)Oc1ccc(-c2cc3ccncc3cc2OC2CCNCC2)cc1 | 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> Cc1ccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)cc1 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -19.33, "change": 2.27}, "qed": {"source": 0.34, "target": 0.65, "change": 0.31}, "drd2": {"source": 0.06, "target": 0.47, "change": 0.41}, "bbbp": {"source": 0.52, "target": 0.77, "cha... | bbbp+drd2+plogp | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | Cc1ccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)cc1 | {
"plogp": {
"source": -21.6,
"target": -19.33,
"change": 2.27
},
"qed": {
"source": 0.34,
"target": 0.65,
"change": 0.31
},
"drd2": {
"source": 0.06,
"target": 0.47,
"change": 0.41
},
"bbbp": {
"source": 0.52,
"target": 0.77,
"change": 0.25
},
"mutageni... | 1 | train | seen | Cc1ccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:a3a7d2e8dd7fb0e1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)CNCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
... | <SMILES> Clc1ccc2c(NCCCN3CCN(CCCNCc4ccnc5ccccc45)CC3)ccnc2c1 </SMILES> | {"source_smiles": "O=C(O)CNCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1", "properties": {"plogp": {"source": 0.98, "target": 2.68, "change": 1.7}, "qed": {"source": 0.48, "target": 0.28, "change": -0.2}, "drd2": {"source": 0.22, "target": 0.43, "change": 0.21}, "bbbp": {"source": 0.73, "target": 0.94, "change": 0.21}, "mutageni... | bbbp+drd2+plogp | O=C(O)CNCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1 | Clc1ccc2c(NCCCN3CCN(CCCNCc4ccnc5ccccc45)CC3)ccnc2c1 | {
"plogp": {
"source": 0.98,
"target": 2.68,
"change": 1.7
},
"qed": {
"source": 0.48,
"target": 0.28,
"change": -0.2
},
"drd2": {
"source": 0.22,
"target": 0.43,
"change": 0.21
},
"bbbp": {
"source": 0.73,
"target": 0.94,
"change": 0.21
},
"mutagenicity... | 1 | train | seen | Clc1ccc2c(NCCCN3CCN(CCCNCc4ccnc5ccccc45)CC3)ccnc2c1 | bbbp+drd2+plogp |
mumoinstruct:train:11bc1dae9d8ac1f9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(C[NH+]2CCC(OCC[NH+]3CCCC3)CC2)s1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
You... | <SMILES> COc1ccc(C[NH+]2CCC(OCCc3ccc4c(c3)CCC4)CC2)s1 </SMILES> | {"source_smiles": "COc1ccc(C[NH+]2CCC(OCC[NH+]3CCCC3)CC2)s1", "properties": {"plogp": {"source": -4.05, "target": -0.13, "change": 3.92}, "qed": {"source": 0.74, "target": 0.81, "change": 0.07}, "drd2": {"source": 0.03, "target": 0.23, "change": 0.2}, "bbbp": {"source": 0.51, "target": 0.94, "change": 0.43}, "mutagenic... | bbbp+drd2+plogp | COc1ccc(C[NH+]2CCC(OCC[NH+]3CCCC3)CC2)s1 | COc1ccc(C[NH+]2CCC(OCCc3ccc4c(c3)CCC4)CC2)s1 | {
"plogp": {
"source": -4.05,
"target": -0.13,
"change": 3.92
},
"qed": {
"source": 0.74,
"target": 0.81,
"change": 0.07
},
"drd2": {
"source": 0.03,
"target": 0.23,
"change": 0.2
},
"bbbp": {
"source": 0.51,
"target": 0.94,
"change": 0.43
},
"mutagenici... | 4 | train | seen | COc1ccc(C[NH+]2CCC(OCCc3ccc4c(c3)CCC4)CC2)s1 | bbbp+drd2+plogp |
mumoinstruct:train:58bb15214d3a7d99 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2cc(F)c(C(=O)N3CC4(CN(C)C4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffici... | <SMILES> CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(CC4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2cc(F)c(C(=O)N3CC4(CN(C)C4)C3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.34, "target": 0.99, "change": 1.33}, "qed": {"source": 0.59, "target": 0.54, "change": -0.05}, "drd2": {"source": 0.16, "target": 0.47, "change": 0.31}, "bbbp": {"source": 0.59, "target": 0.86, "c... | bbbp+drd2+plogp | CCc1ncnc(-c2cc(F)c(C(=O)N3CC4(CN(C)C4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(CC4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.34,
"target": 0.99,
"change": 1.33
},
"qed": {
"source": 0.59,
"target": 0.54,
"change": -0.05
},
"drd2": {
"source": 0.16,
"target": 0.47,
"change": 0.31
},
"bbbp": {
"source": 0.59,
"target": 0.86,
"change": 0.27
},
"mutagenic... | 1 | train | seen | CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(CC4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:514681af32be94cf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Nc1ccccc1-c1ccccc1)c1ccc(C[NH+]2CCOCC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized log... | <SMILES> O=C(Nc1ccccc1-c1ccccc1)c1ccc(CN2CCOCC2)cc1 </SMILES> | {"source_smiles": "O=C(Nc1ccccc1-c1ccccc1)c1ccc(C[NH+]2CCOCC2)cc1", "properties": {"plogp": {"source": 0.82, "target": 3.12, "change": 2.3}, "qed": {"source": 0.72, "target": 0.72, "change": 0.0}, "drd2": {"source": 0.01, "target": 0.23, "change": 0.22}, "bbbp": {"source": 0.66, "target": 0.96, "change": 0.3}, "mutagen... | bbbp+drd2+plogp | O=C(Nc1ccccc1-c1ccccc1)c1ccc(C[NH+]2CCOCC2)cc1 | O=C(Nc1ccccc1-c1ccccc1)c1ccc(CN2CCOCC2)cc1 | {
"plogp": {
"source": 0.82,
"target": 3.12,
"change": 2.3
},
"qed": {
"source": 0.72,
"target": 0.72,
"change": 0
},
"drd2": {
"source": 0.01,
"target": 0.23,
"change": 0.22
},
"bbbp": {
"source": 0.66,
"target": 0.96,
"change": 0.3
},
"mutagenicity": {... | 4 | train | seen | O=C(Nc1ccccc1-c1ccccc1)c1ccc(CN2CCOCC2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:e2090d06e1d38e63 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC1C[NH+](Cc2coc(-c3ccccc3)n2)CCN1CC(C)O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Yo... | <SMILES> CCC1C[NH+](Cc2coc(-c3ccccc3)n2)CCN1Cc1ccc(OC)c(Br)c1 </SMILES> | {"source_smiles": "CCC1C[NH+](Cc2coc(-c3ccccc3)n2)CCN1CC(C)O", "properties": {"plogp": {"source": -2.35, "target": 0.02, "change": 2.37}, "qed": {"source": 0.84, "target": 0.57, "change": -0.27}, "drd2": {"source": 0.02, "target": 0.22, "change": 0.2}, "bbbp": {"source": 0.33, "target": 0.63, "change": 0.3}, "mutagenic... | bbbp+drd2+plogp | CCC1C[NH+](Cc2coc(-c3ccccc3)n2)CCN1CC(C)O | CCC1C[NH+](Cc2coc(-c3ccccc3)n2)CCN1Cc1ccc(OC)c(Br)c1 | {
"plogp": {
"source": -2.35,
"target": 0.02,
"change": 2.37
},
"qed": {
"source": 0.84,
"target": 0.57,
"change": -0.27
},
"drd2": {
"source": 0.02,
"target": 0.22,
"change": 0.2
},
"bbbp": {
"source": 0.33,
"target": 0.63,
"change": 0.3
},
"mutagenicit... | 1 | train | seen | CCC1C[NH+](Cc2coc(-c3ccccc3)n2)CCN1Cc1ccc(OC)c(Br)c1 | bbbp+drd2+plogp |
mumoinstruct:train:81e8dda56c222e27 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octano... | <SMILES> Cc1[nH]c2c(c1-c1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 </SMILES> | {"source_smiles": "N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -29.18, "target": -18.58, "change": 10.6}, "qed": {"source": 0.16, "target": 0.55, "change": 0.39}, "drd2": {"source": 0.03, "target": 0.93, "change": 0.9}, "bbbp": {"source... | bbbp+drd2+plogp | N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Cc1[nH]c2c(c1-c1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | {
"plogp": {
"source": -29.18,
"target": -18.58,
"change": 10.6
},
"qed": {
"source": 0.16,
"target": 0.55,
"change": 0.39
},
"drd2": {
"source": 0.03,
"target": 0.93,
"change": 0.9
},
"bbbp": {
"source": 0.3,
"target": 0.94,
"change": 0.64
},
"mutagenic... | 5 | train | seen | Cc1[nH]c2c(c1-c1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | 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(CCN(C)C)c4ccccc43)CC2)C(C)C)c1 </SMILES> | {"source_smiles": "COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(CC(=O)NCCO)c4ccccc43)CC2)C(C)C)c1", "properties": {"plogp": {"source": 0.63, "target": 1.69, "change": 1.06}, "qed": {"source": 0.37, "target": 0.37, "change": 0.0}, "drd2": {"source": 0.06, "target": 0.27, "change": 0.21}, "bbbp": {"source": 0.39, "target": 0.9, "chan... | 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(CCN(C)C)c4ccccc43)CC2)C(C)C)c1 | {
"plogp": {
"source": 0.63,
"target": 1.69,
"change": 1.06
},
"qed": {
"source": 0.37,
"target": 0.37,
"change": 0
},
"drd2": {
"source": 0.06,
"target": 0.27,
"change": 0.21
},
"bbbp": {
"source": 0.39,
"target": 0.9,
"change": 0.51
},
"mutagenicity": ... | 1 | train | seen | COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(CCN(C)C)c4ccccc43)CC2)C(C)C)c1 | bbbp+drd2+plogp |
mumoinstruct:train:173399197629495a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)CC1NC(C(=O)NCCC(C)(O)CO)C(c2cccc(Cl)c2F)C12C(=O)Nc1cc(Cl)ccc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition co... | <SMILES> CN1CCC(NC(=O)C2NC(CC(C)(C)C)C3(C(=O)Nc4cc(Cl)ccc43)C2c2cccc(Cl)c2F)CC1 </SMILES> | {"source_smiles": "CC(C)(C)CC1NC(C(=O)NCCC(C)(O)CO)C(c2cccc(Cl)c2F)C12C(=O)Nc1cc(Cl)ccc12", "properties": {"plogp": {"source": -0.72, "target": 0.29, "change": 1.01}, "qed": {"source": 0.35, "target": 0.49, "change": 0.14}, "drd2": {"source": 0.04, "target": 0.29, "change": 0.25}, "bbbp": {"source": 0.57, "target": 0.9... | bbbp+drd2+plogp | CC(C)(C)CC1NC(C(=O)NCCC(C)(O)CO)C(c2cccc(Cl)c2F)C12C(=O)Nc1cc(Cl)ccc12 | CN1CCC(NC(=O)C2NC(CC(C)(C)C)C3(C(=O)Nc4cc(Cl)ccc43)C2c2cccc(Cl)c2F)CC1 | {
"plogp": {
"source": -0.72,
"target": 0.29,
"change": 1.01
},
"qed": {
"source": 0.35,
"target": 0.49,
"change": 0.14
},
"drd2": {
"source": 0.04,
"target": 0.29,
"change": 0.25
},
"bbbp": {
"source": 0.57,
"target": 0.91,
"change": 0.34
},
"mutagenici... | 2 | train | seen | CN1CCC(NC(=O)C2NC(CC(C)(C)C)C3(C(=O)Nc4cc(Cl)ccc43)C2c2cccc(Cl)c2F)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:6b7443f373ffb2c7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cnc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partit... | <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccco5)CC4)cccc3[nH]2)cc1 </SMILES> | {"source_smiles": "CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cnc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1", "properties": {"plogp": {"source": 1.39, "target": 3.09, "change": 1.7}, "qed": {"source": 0.32, "target": 0.48, "change": 0.16}, "drd2": {"source": 0.17, "target": 0.78, "change": 0.61}, "bbbp": {"source": 0.51, "target":... | bbbp+drd2+plogp | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cnc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1 | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccco5)CC4)cccc3[nH]2)cc1 | {
"plogp": {
"source": 1.39,
"target": 3.09,
"change": 1.7
},
"qed": {
"source": 0.32,
"target": 0.48,
"change": 0.16
},
"drd2": {
"source": 0.17,
"target": 0.78,
"change": 0.61
},
"bbbp": {
"source": 0.51,
"target": 0.84,
"change": 0.33
},
"mutagenicity... | 2 | train | seen | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccco5)CC4)cccc3[nH]2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:9c537c165cda898a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CCCS(=O)(=O)C1)c1ccc(Oc2ccc(C#CC3(O)CN4CCC3CC4)cc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient... | <SMILES> O=C(NCc1ccc(F)cc1)c1ccc(Oc2ccc(C#CC3(O)CN4CCC3CC4)cc2)cc1 </SMILES> | {"source_smiles": "O=C(NC1CCCS(=O)(=O)C1)c1ccc(Oc2ccc(C#CC3(O)CN4CCC3CC4)cc2)cc1", "properties": {"plogp": {"source": -1.13, "target": 0.77, "change": 1.9}, "qed": {"source": 0.63, "target": 0.54, "change": -0.09}, "drd2": {"source": 0.02, "target": 0.26, "change": 0.24}, "bbbp": {"source": 0.43, "target": 0.65, "chang... | bbbp+drd2+plogp | O=C(NC1CCCS(=O)(=O)C1)c1ccc(Oc2ccc(C#CC3(O)CN4CCC3CC4)cc2)cc1 | O=C(NCc1ccc(F)cc1)c1ccc(Oc2ccc(C#CC3(O)CN4CCC3CC4)cc2)cc1 | {
"plogp": {
"source": -1.13,
"target": 0.77,
"change": 1.9
},
"qed": {
"source": 0.63,
"target": 0.54,
"change": -0.09
},
"drd2": {
"source": 0.02,
"target": 0.26,
"change": 0.24
},
"bbbp": {
"source": 0.43,
"target": 0.65,
"change": 0.22
},
"mutagenici... | 5 | train | seen | O=C(NCc1ccc(F)cc1)c1ccc(Oc2ccc(C#CC3(O)CN4CCC3CC4)cc2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:788c3e4cf543d9fa | 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]c2ccccc12 </SMILES> | {"source_smiles": "CNS(=O)(=O)c1ccc2c(C(=O)NCC(O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1", "properties": {"plogp": {"source": -0.06, "target": 1.62, "change": 1.68}, "qed": {"source": 0.3, "target": 0.49, "change": 0.19}, "drd2": {"source": 0.37, "target": 0.92, "change": 0.55}, "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]c2ccccc12 | {
"plogp": {
"source": -0.06,
"target": 1.62,
"change": 1.68
},
"qed": {
"source": 0.3,
"target": 0.49,
"change": 0.19
},
"drd2": {
"source": 0.37,
"target": 0.92,
"change": 0.55
},
"bbbp": {
"source": 0.21,
"target": 0.74,
"change": 0.53
},
"mutagenicit... | 1 | train | seen | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c2ccccc12 | bbbp+drd2+plogp |
mumoinstruct:train:759180aa7bc2582b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2[nH]nnc2cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)... | <SMILES> COc1cc(C(=O)NCC2CN(Cc3ccccc3)CCO2)cc(Cl)c1OC </SMILES> | {"source_smiles": "COc1cc2[nH]nnc2cc1C(=O)NCC1CN(Cc2ccccc2)CCO1", "properties": {"plogp": {"source": -0.35, "target": 1.18, "change": 1.53}, "qed": {"source": 0.67, "target": 0.77, "change": 0.1}, "drd2": {"source": 0.06, "target": 0.32, "change": 0.26}, "bbbp": {"source": 0.72, "target": 0.92, "change": 0.2}, "mutagen... | bbbp+drd2+plogp | COc1cc2[nH]nnc2cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 | COc1cc(C(=O)NCC2CN(Cc3ccccc3)CCO2)cc(Cl)c1OC | {
"plogp": {
"source": -0.35,
"target": 1.18,
"change": 1.53
},
"qed": {
"source": 0.67,
"target": 0.77,
"change": 0.1
},
"drd2": {
"source": 0.06,
"target": 0.32,
"change": 0.26
},
"bbbp": {
"source": 0.72,
"target": 0.92,
"change": 0.2
},
"mutagenicity... | 0 | train | seen | COc1cc(C(=O)NCC2CN(Cc3ccccc3)CCO2)cc(Cl)c1OC | bbbp+drd2+plogp |
mumoinstruct:train:c775bfe1d324a400 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(S(=O)(=O)Nc2cc([N+](=O)[O-])ccc2C)cc1N1CCNCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penali... | <SMILES> COc1ccc(S(=O)(=O)Nc2cc(Br)cc(Br)c2Br)cc1N1CCNCC1 </SMILES> | {"source_smiles": "COc1ccc(S(=O)(=O)Nc2cc([N+](=O)[O-])ccc2C)cc1N1CCNCC1", "properties": {"plogp": {"source": 0.88, "target": 1.98, "change": 1.1}, "qed": {"source": 0.56, "target": 0.52, "change": -0.04}, "drd2": {"source": 0.11, "target": 1.0, "change": 0.89}, "bbbp": {"source": 0.54, "target": 0.78, "change": 0.24},... | bbbp+drd2+plogp | COc1ccc(S(=O)(=O)Nc2cc([N+](=O)[O-])ccc2C)cc1N1CCNCC1 | COc1ccc(S(=O)(=O)Nc2cc(Br)cc(Br)c2Br)cc1N1CCNCC1 | {
"plogp": {
"source": 0.88,
"target": 1.98,
"change": 1.1
},
"qed": {
"source": 0.56,
"target": 0.52,
"change": -0.04
},
"drd2": {
"source": 0.11,
"target": 1,
"change": 0.89
},
"bbbp": {
"source": 0.54,
"target": 0.78,
"change": 0.24
},
"mutagenicity":... | 0 | train | seen | COc1ccc(S(=O)(=O)Nc2cc(Br)cc(Br)c2Br)cc1N1CCNCC1 | bbbp+drd2+plogp |
mumoinstruct:train:3df31baf678bbc13 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc([O-])c(CN2CCC(CC[NH3+])CC2)[nH+]1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
You... | <SMILES> Cc1ccc([O-])c(CN2CCC(CCc3cccc(Br)c3)CC2)[nH+]1 </SMILES> | {"source_smiles": "Cc1ccc([O-])c(CN2CCC(CC[NH3+])CC2)[nH+]1", "properties": {"plogp": {"source": -3.45, "target": 0.47, "change": 3.92}, "qed": {"source": 0.8, "target": 0.79, "change": -0.01}, "drd2": {"source": 0.02, "target": 0.5, "change": 0.48}, "bbbp": {"source": 0.58, "target": 0.96, "change": 0.38}, "mutagenici... | bbbp+drd2+plogp | Cc1ccc([O-])c(CN2CCC(CC[NH3+])CC2)[nH+]1 | Cc1ccc([O-])c(CN2CCC(CCc3cccc(Br)c3)CC2)[nH+]1 | {
"plogp": {
"source": -3.45,
"target": 0.47,
"change": 3.92
},
"qed": {
"source": 0.8,
"target": 0.79,
"change": -0.01
},
"drd2": {
"source": 0.02,
"target": 0.5,
"change": 0.48
},
"bbbp": {
"source": 0.58,
"target": 0.96,
"change": 0.38
},
"mutagenicit... | 5 | train | seen | Cc1ccc([O-])c(CN2CCC(CCc3cccc(Br)c3)CC2)[nH+]1 | 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)c4OC2c2[nH]c4ccc(F)cc4c2CC3(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": -26.45, "change": 2.52}, "qed": {"source": 0.27, "target": 0.55, "change": 0.28}, "drd2": {"source": 0.04, "target": 0.99, "change": 0.95}, "bbbp": {"source": 0.55, ... | bbbp+drd2+plogp | CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2C)C4O5 | CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4ccc(F)cc4c2CC3(O)C1C5 | {
"plogp": {
"source": -28.97,
"target": -26.45,
"change": 2.52
},
"qed": {
"source": 0.27,
"target": 0.55,
"change": 0.28
},
"drd2": {
"source": 0.04,
"target": 0.99,
"change": 0.95
},
"bbbp": {
"source": 0.55,
"target": 0.96,
"change": 0.41
},
"mutagen... | 1 | train | seen | CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4ccc(F)cc4c2CC3(O)C1C5 | bbbp+drd2+plogp |
mumoinstruct:train:fcfef53edd38579c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)Nc1cccc(S(=O)(=O)N2CCOc3c(N4CCNCC4)cccc32)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penal... | <SMILES> O=S(=O)(c1cccc(Cl)c1)N1CCOc2c(N3CCNCC3)cccc21 </SMILES> | {"source_smiles": "CS(=O)(=O)Nc1cccc(S(=O)(=O)N2CCOc3c(N4CCNCC4)cccc32)c1", "properties": {"plogp": {"source": -0.29, "target": 0.76, "change": 1.05}, "qed": {"source": 0.7, "target": 0.87, "change": 0.17}, "drd2": {"source": 0.18, "target": 0.9, "change": 0.72}, "bbbp": {"source": 0.58, "target": 0.91, "change": 0.33}... | bbbp+drd2+plogp | CS(=O)(=O)Nc1cccc(S(=O)(=O)N2CCOc3c(N4CCNCC4)cccc32)c1 | O=S(=O)(c1cccc(Cl)c1)N1CCOc2c(N3CCNCC3)cccc21 | {
"plogp": {
"source": -0.29,
"target": 0.76,
"change": 1.05
},
"qed": {
"source": 0.7,
"target": 0.87,
"change": 0.17
},
"drd2": {
"source": 0.18,
"target": 0.9,
"change": 0.72
},
"bbbp": {
"source": 0.58,
"target": 0.91,
"change": 0.33
},
"mutagenicity... | 2 | train | seen | O=S(=O)(c1cccc(Cl)c1)N1CCOc2c(N3CCNCC3)cccc21 | bbbp+drd2+plogp |
mumoinstruct:train:e88f6152b5cc3fde | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCS(=O)(=O)c2cc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)ccc21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient ... | <SMILES> CN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)cc2F)CC1 </SMILES> | {"source_smiles": "CN1CCS(=O)(=O)c2cc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)ccc21", "properties": {"plogp": {"source": -1.39, "target": 0.16, "change": 1.55}, "qed": {"source": 0.62, "target": 0.66, "change": 0.04}, "drd2": {"source": 0.0, "target": 0.44, "change": 0.44}, "bbbp": {"source": 0.6, "target": 0.85, "change":... | bbbp+drd2+plogp | CN1CCS(=O)(=O)c2cc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)ccc21 | CN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)cc2F)CC1 | {
"plogp": {
"source": -1.39,
"target": 0.16,
"change": 1.55
},
"qed": {
"source": 0.62,
"target": 0.66,
"change": 0.04
},
"drd2": {
"source": 0,
"target": 0.44,
"change": 0.44
},
"bbbp": {
"source": 0.6,
"target": 0.85,
"change": 0.25
},
"mutagenicity":... | 5 | train | seen | CN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)cc2F)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:0e41ac1643458ac3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(C=C2Oc3c(ccc(O)c3CN3CCN(CCO)CC3)C2=O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized lo... | <SMILES> Cc1cccc(C=C2Oc3c(ccc(O)c3CN3CCN(c4ccccc4)CC3)C2=O)c1 </SMILES> | {"source_smiles": "Cc1ccc(C=C2Oc3c(ccc(O)c3CN3CCN(CCO)CC3)C2=O)cc1", "properties": {"plogp": {"source": 0.88, "target": 2.5, "change": 1.62}, "qed": {"source": 0.76, "target": 0.62, "change": -0.14}, "drd2": {"source": 0.13, "target": 0.59, "change": 0.46}, "bbbp": {"source": 0.51, "target": 0.82, "change": 0.31}, "mut... | bbbp+drd2+plogp | Cc1ccc(C=C2Oc3c(ccc(O)c3CN3CCN(CCO)CC3)C2=O)cc1 | Cc1cccc(C=C2Oc3c(ccc(O)c3CN3CCN(c4ccccc4)CC3)C2=O)c1 | {
"plogp": {
"source": 0.88,
"target": 2.5,
"change": 1.62
},
"qed": {
"source": 0.76,
"target": 0.62,
"change": -0.14
},
"drd2": {
"source": 0.13,
"target": 0.59,
"change": 0.46
},
"bbbp": {
"source": 0.51,
"target": 0.82,
"change": 0.31
},
"mutagenicit... | 2 | train | seen | Cc1cccc(C=C2Oc3c(ccc(O)c3CN3CCN(c4ccccc4)CC3)C2=O)c1 | bbbp+drd2+plogp |
mumoinstruct:train:16a18e97245f7611 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(N)C(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(O)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized ... | <SMILES> CCCN1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(O)c1 </SMILES> | {"source_smiles": "CC(N)C(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(O)c1", "properties": {"plogp": {"source": 0.69, "target": 2.18, "change": 1.49}, "qed": {"source": 0.65, "target": 0.71, "change": 0.06}, "drd2": {"source": 0.13, "target": 0.9, "change": 0.77}, "bbbp": {"source": 0.48, "target": 0.88, "change": 0.4}, "mut... | bbbp+drd2+plogp | CC(N)C(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(O)c1 | CCCN1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(O)c1 | {
"plogp": {
"source": 0.69,
"target": 2.18,
"change": 1.49
},
"qed": {
"source": 0.65,
"target": 0.71,
"change": 0.06
},
"drd2": {
"source": 0.13,
"target": 0.9,
"change": 0.77
},
"bbbp": {
"source": 0.48,
"target": 0.88,
"change": 0.4
},
"mutagenicity"... | 2 | train | seen | CCCN1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(O)c1 | bbbp+drd2+plogp |
mumoinstruct:train:dabebfc0c0d7040e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)CNCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
... | <SMILES> Clc1ccc2c(NCCCN3CCN(CCCNCc4ccsc4)CC3)ccnc2c1 </SMILES> | {"source_smiles": "O=C(O)CNCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1", "properties": {"plogp": {"source": 0.98, "target": 2.37, "change": 1.39}, "qed": {"source": 0.48, "target": 0.41, "change": -0.07}, "drd2": {"source": 0.22, "target": 0.58, "change": 0.36}, "bbbp": {"source": 0.73, "target": 0.97, "change": 0.24}, "mutage... | bbbp+drd2+plogp | O=C(O)CNCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1 | Clc1ccc2c(NCCCN3CCN(CCCNCc4ccsc4)CC3)ccnc2c1 | {
"plogp": {
"source": 0.98,
"target": 2.37,
"change": 1.39
},
"qed": {
"source": 0.48,
"target": 0.41,
"change": -0.07
},
"drd2": {
"source": 0.22,
"target": 0.58,
"change": 0.36
},
"bbbp": {
"source": 0.73,
"target": 0.97,
"change": 0.24
},
"mutagenici... | 2 | train | seen | Clc1ccc2c(NCCCN3CCN(CCCNCc4ccsc4)CC3)ccnc2c1 | bbbp+drd2+plogp |
mumoinstruct:train:4d2ca05b0cc943dc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> c1ccc(COc2ccc(CN3CCCN(Cc4ccc(OCc5ccccc5)cc4)CC3)cc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pena... | <SMILES> NC1CCN(Cc2ccc(OCc3ccccc3)cc2)CC1 </SMILES> | {"source_smiles": "c1ccc(COc2ccc(CN3CCCN(Cc4ccc(OCc5ccccc5)cc4)CC3)cc2)cc1", "properties": {"plogp": {"source": 0.99, "target": 2.3, "change": 1.31}, "qed": {"source": 0.25, "target": 0.92, "change": 0.67}, "drd2": {"source": 0.05, "target": 0.56, "change": 0.51}, "bbbp": {"source": 0.63, "target": 0.94, "change": 0.31... | bbbp+drd2+plogp | c1ccc(COc2ccc(CN3CCCN(Cc4ccc(OCc5ccccc5)cc4)CC3)cc2)cc1 | NC1CCN(Cc2ccc(OCc3ccccc3)cc2)CC1 | {
"plogp": {
"source": 0.99,
"target": 2.3,
"change": 1.31
},
"qed": {
"source": 0.25,
"target": 0.92,
"change": 0.67
},
"drd2": {
"source": 0.05,
"target": 0.56,
"change": 0.51
},
"bbbp": {
"source": 0.63,
"target": 0.94,
"change": 0.31
},
"mutagenicity... | 1 | train | seen | NC1CCN(Cc2ccc(OCc3ccccc3)cc2)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(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccnc(Br)c1 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -19.77, "change": 1.83}, "qed": {"source": 0.34, "target": 0.53, "change": 0.19}, "drd2": {"source": 0.06, "target": 0.89, "change": 0.83}, "bbbp": {"source": 0.52, "target": 0.81, "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(Br)c1 | {
"plogp": {
"source": -21.6,
"target": -19.77,
"change": 1.83
},
"qed": {
"source": 0.34,
"target": 0.53,
"change": 0.19
},
"drd2": {
"source": 0.06,
"target": 0.89,
"change": 0.83
},
"bbbp": {
"source": 0.52,
"target": 0.81,
"change": 0.29
},
"mutageni... | 5 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccnc(Br)c1 | bbbp+drd2+plogp |
mumoinstruct:train:24da135c34b6a6b6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(C(O)CS(=O)(=O)CCO)N1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeff... | <SMILES> CN1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 </SMILES> | {"source_smiles": "O=C(C(O)CS(=O)(=O)CCO)N1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1", "properties": {"plogp": {"source": -2.34, "target": 0.04, "change": 2.38}, "qed": {"source": 0.43, "target": 0.78, "change": 0.35}, "drd2": {"source": 0.01, "target": 0.55, "change": 0.54}, "bbbp": {"source": 0.52, "target": 0.97, ... | bbbp+drd2+plogp | O=C(C(O)CS(=O)(=O)CCO)N1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 | CN1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 | {
"plogp": {
"source": -2.34,
"target": 0.04,
"change": 2.38
},
"qed": {
"source": 0.43,
"target": 0.78,
"change": 0.35
},
"drd2": {
"source": 0.01,
"target": 0.55,
"change": 0.54
},
"bbbp": {
"source": 0.52,
"target": 0.97,
"change": 0.45
},
"mutagenici... | 2 | train | seen | CN1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:91bc06f0913953ca | 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)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": "NCC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1", "properties": {"plogp": {"source": 0.14, "target": 1.26, "change": 1.12}, "qed": {"source": 0.89, "target": 0.85, "change": -0.04}, "drd2": {"source": 0.02, "target": 0.44, "change": 0.42}, "bbbp": {"source": 0.38, "target": 0.68, "change": 0.3}, "mutage... | bbbp+drd2+plogp | NCC1CN(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": 0.14,
"target": 1.26,
"change": 1.12
},
"qed": {
"source": 0.89,
"target": 0.85,
"change": -0.04
},
"drd2": {
"source": 0.02,
"target": 0.44,
"change": 0.42
},
"bbbp": {
"source": 0.38,
"target": 0.68,
"change": 0.3
},
"mutagenicit... | 1 | train | seen | CC(C)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:71b69efabbe47d6c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)CNCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
... | <SMILES> CCCNCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1 </SMILES> | {"source_smiles": "O=C(O)CNCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1", "properties": {"plogp": {"source": 0.98, "target": 1.99, "change": 1.01}, "qed": {"source": 0.48, "target": 0.56, "change": 0.08}, "drd2": {"source": 0.22, "target": 0.47, "change": 0.25}, "bbbp": {"source": 0.73, "target": 0.98, "change": 0.25}, "mutagen... | bbbp+drd2+plogp | O=C(O)CNCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1 | CCCNCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1 | {
"plogp": {
"source": 0.98,
"target": 1.99,
"change": 1.01
},
"qed": {
"source": 0.48,
"target": 0.56,
"change": 0.08
},
"drd2": {
"source": 0.22,
"target": 0.47,
"change": 0.25
},
"bbbp": {
"source": 0.73,
"target": 0.98,
"change": 0.25
},
"mutagenicit... | 0 | train | seen | CCCNCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:2d1b38add05fd85d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CCCN(Cc2nccs2)C1)c1ccc2[nH]nc(-c3ccc4c(c3)CCO4)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (p... | <SMILES> O=C(NC1CCCN(Cc2ccccc2C(F)(F)F)C1)c1ccc2[nH]nc(-c3ccc4c(c3)CCO4)c2c1 </SMILES> | {"source_smiles": "O=C(NC1CCCN(Cc2nccs2)C1)c1ccc2[nH]nc(-c3ccc4c(c3)CCO4)c2c1", "properties": {"plogp": {"source": 1.19, "target": 2.31, "change": 1.12}, "qed": {"source": 0.47, "target": 0.36, "change": -0.11}, "drd2": {"source": 0.36, "target": 0.57, "change": 0.21}, "bbbp": {"source": 0.56, "target": 0.9, "change": ... | bbbp+drd2+plogp | O=C(NC1CCCN(Cc2nccs2)C1)c1ccc2[nH]nc(-c3ccc4c(c3)CCO4)c2c1 | O=C(NC1CCCN(Cc2ccccc2C(F)(F)F)C1)c1ccc2[nH]nc(-c3ccc4c(c3)CCO4)c2c1 | {
"plogp": {
"source": 1.19,
"target": 2.31,
"change": 1.12
},
"qed": {
"source": 0.47,
"target": 0.36,
"change": -0.11
},
"drd2": {
"source": 0.36,
"target": 0.57,
"change": 0.21
},
"bbbp": {
"source": 0.56,
"target": 0.9,
"change": 0.34
},
"mutagenicit... | 2 | train | seen | O=C(NC1CCCN(Cc2ccccc2C(F)(F)F)C1)c1ccc2[nH]nc(-c3ccc4c(c3)CCO4)c2c1 | bbbp+drd2+plogp |
mumoinstruct:train:cccb874bc10d449b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)c4cc(O)no4)CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(C)o4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)c4cc(O)no4)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -1.06, "target": 0.35, "change": 1.41}, "qed": {"source": 0.69, "target": 0.76, "change": 0.07}, "drd2": {"source": 0.0, "target": 0.28, "change": 0.28}, "bbbp": {"source": 0.25, "target": 0.55, "change":... | bbbp+drd2+plogp | CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)c4cc(O)no4)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(C)o4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.06,
"target": 0.35,
"change": 1.41
},
"qed": {
"source": 0.69,
"target": 0.76,
"change": 0.07
},
"drd2": {
"source": 0,
"target": 0.28,
"change": 0.28
},
"bbbp": {
"source": 0.25,
"target": 0.55,
"change": 0.3
},
"mutagenicity":... | 5 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(C)o4)CC3)c(F)c2)C(=O)O1 | bbbp+drd2+plogp |
mumoinstruct:train:c95d8a0c2224ea05 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCNN(C(=O)CO)CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penaliz... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Cl)o4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCNN(C(=O)CO)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -5.79, "target": 0.47, "change": 6.26}, "qed": {"source": 0.6, "target": 0.73, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.51, "change": 0.51}, "bbbp": {"source": 0.18, "target": 0.66, "change": 0.48}, ... | bbbp+drd2+plogp | CC(=O)NCC1CN(c2ccc(N3CCNN(C(=O)CO)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Cl)o4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -5.79,
"target": 0.47,
"change": 6.26
},
"qed": {
"source": 0.6,
"target": 0.73,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0.51,
"change": 0.51
},
"bbbp": {
"source": 0.18,
"target": 0.66,
"change": 0.48
},
"mutagenicity":... | 2 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Cl)o4)CC3)c(F)c2)C(=O)O1 | bbbp+drd2+plogp |
mumoinstruct:train:af1592834b9fba44 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCC(=O)N1CCN(c2ccc(N3CC(Cn4ccnn4)OC3=O)cc2F)CC1)c1ccco1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (... | <SMILES> Nc1ccccc1CN1CCN(c2ccc(N3CC(Cn4ccnn4)OC3=O)cc2F)CC1 </SMILES> | {"source_smiles": "O=C(NCC(=O)N1CCN(c2ccc(N3CC(Cn4ccnn4)OC3=O)cc2F)CC1)c1ccco1", "properties": {"plogp": {"source": -0.99, "target": 0.03, "change": 1.02}, "qed": {"source": 0.51, "target": 0.58, "change": 0.07}, "drd2": {"source": 0.0, "target": 0.42, "change": 0.42}, "bbbp": {"source": 0.31, "target": 0.71, "change":... | bbbp+drd2+plogp | O=C(NCC(=O)N1CCN(c2ccc(N3CC(Cn4ccnn4)OC3=O)cc2F)CC1)c1ccco1 | Nc1ccccc1CN1CCN(c2ccc(N3CC(Cn4ccnn4)OC3=O)cc2F)CC1 | {
"plogp": {
"source": -0.99,
"target": 0.03,
"change": 1.02
},
"qed": {
"source": 0.51,
"target": 0.58,
"change": 0.07
},
"drd2": {
"source": 0,
"target": 0.42,
"change": 0.42
},
"bbbp": {
"source": 0.31,
"target": 0.71,
"change": 0.4
},
"mutagenicity":... | 4 | train | seen | Nc1ccccc1CN1CCN(c2ccc(N3CC(Cn4ccnn4)OC3=O)cc2F)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:1b1fc3c08ca2df05 | 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(CC(F)(F)F)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": 0.43, "change": -0.04}, "drd2": {"source": 0.02, "target": 0.43, "change": 0.41}, "bbbp": {"source": 0.49, "target": 0.7, "chan... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC[S+]([O-])CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)(F)F)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.32,
"target": 1.06,
"change": 1.38
},
"qed": {
"source": 0.47,
"target": 0.43,
"change": -0.04
},
"drd2": {
"source": 0.02,
"target": 0.43,
"change": 0.41
},
"bbbp": {
"source": 0.49,
"target": 0.7,
"change": 0.21
},
"mutagenici... | 0 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)(F)F)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:f824d465c1393ea6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OC(CN1CCNCC1)(Cn1cncn1)c1ccc(F)cc1F </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your res... | <SMILES> OC(CN1CCC(OCc2ccc(F)cc2)CC1)(Cn1cncn1)c1ccc(F)cc1F </SMILES> | {"source_smiles": "OC(CN1CCNCC1)(Cn1cncn1)c1ccc(F)cc1F", "properties": {"plogp": {"source": -1.42, "target": 0.69, "change": 2.11}, "qed": {"source": 0.83, "target": 0.58, "change": -0.25}, "drd2": {"source": 0.04, "target": 0.57, "change": 0.53}, "bbbp": {"source": 0.67, "target": 0.88, "change": 0.21}, "mutagenicity"... | bbbp+drd2+plogp | OC(CN1CCNCC1)(Cn1cncn1)c1ccc(F)cc1F | OC(CN1CCC(OCc2ccc(F)cc2)CC1)(Cn1cncn1)c1ccc(F)cc1F | {
"plogp": {
"source": -1.42,
"target": 0.69,
"change": 2.11
},
"qed": {
"source": 0.83,
"target": 0.58,
"change": -0.25
},
"drd2": {
"source": 0.04,
"target": 0.57,
"change": 0.53
},
"bbbp": {
"source": 0.67,
"target": 0.88,
"change": 0.21
},
"mutagenic... | 1 | train | seen | OC(CN1CCC(OCc2ccc(F)cc2)CC1)(Cn1cncn1)c1ccc(F)cc1F | bbbp+drd2+plogp |
mumoinstruct:train:e2e5159ed99abcf9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CO)N1CCN(c2ccc(N3CC(Cn4ccnn4)OC3=O)cc2F)CCN1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized l... | <SMILES> Nc1ccc(CN2CCN(c3ccc(N4CC(Cn5ccnn5)OC4=O)cc3F)CC2)cc1 </SMILES> | {"source_smiles": "O=C(CO)N1CCN(c2ccc(N3CC(Cn4ccnn4)OC3=O)cc2F)CCN1", "properties": {"plogp": {"source": -5.95, "target": 0.08, "change": 6.03}, "qed": {"source": 0.67, "target": 0.58, "change": -0.09}, "drd2": {"source": 0.0, "target": 0.36, "change": 0.36}, "bbbp": {"source": 0.17, "target": 0.55, "change": 0.38}, "m... | bbbp+drd2+plogp | O=C(CO)N1CCN(c2ccc(N3CC(Cn4ccnn4)OC3=O)cc2F)CCN1 | Nc1ccc(CN2CCN(c3ccc(N4CC(Cn5ccnn5)OC4=O)cc3F)CC2)cc1 | {
"plogp": {
"source": -5.95,
"target": 0.08,
"change": 6.03
},
"qed": {
"source": 0.67,
"target": 0.58,
"change": -0.09
},
"drd2": {
"source": 0,
"target": 0.36,
"change": 0.36
},
"bbbp": {
"source": 0.17,
"target": 0.55,
"change": 0.38
},
"mutagenicity... | 1 | train | seen | Nc1ccc(CN2CCN(c3ccc(N4CC(Cn5ccnn5)OC4=O)cc3F)CC2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:017e9c864d391e85 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(Nc4cnc(N5CCC(N)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(NC4CCN(C)CC4)c3c2)cc(Cl)c1O </SMILES> | {"source_smiles": "COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(Nc4cnc(N5CCC(N)C5)nc4)c3c2)cc(Cl)c1O", "properties": {"plogp": {"source": 1.57, "target": 2.72, "change": 1.15}, "qed": {"source": 0.28, "target": 0.48, "change": 0.2}, "drd2": {"source": 0.02, "target": 0.35, "change": 0.33}, "bbbp": {"source": 0.45, "target": 0.9, "ch... | bbbp+drd2+plogp | COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(Nc4cnc(N5CCC(N)C5)nc4)c3c2)cc(Cl)c1O | COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(NC4CCN(C)CC4)c3c2)cc(Cl)c1O | {
"plogp": {
"source": 1.57,
"target": 2.72,
"change": 1.15
},
"qed": {
"source": 0.28,
"target": 0.48,
"change": 0.2
},
"drd2": {
"source": 0.02,
"target": 0.35,
"change": 0.33
},
"bbbp": {
"source": 0.45,
"target": 0.9,
"change": 0.45
},
"mutagenicity"... | 1 | train | seen | COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(NC4CCN(C)CC4)c3c2)cc(Cl)c1O | bbbp+drd2+plogp |
mumoinstruct:train:7d08685c09a202a4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(C2CN(C)Cc3cc(OCCCN4CCN(C(=O)c5cccn5C)CC4)ccc32)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (p... | <SMILES> COc1ccc(C2CN(C)Cc3cc(OCCCN4CCC(C(F)(F)F)CC4)ccc32)cc1 </SMILES> | {"source_smiles": "COc1ccc(C2CN(C)Cc3cc(OCCCN4CCN(C(=O)c5cccn5C)CC4)ccc32)cc1", "properties": {"plogp": {"source": 1.17, "target": 2.26, "change": 1.09}, "qed": {"source": 0.44, "target": 0.52, "change": 0.08}, "drd2": {"source": 0.23, "target": 0.62, "change": 0.39}, "bbbp": {"source": 0.73, "target": 0.97, "change": ... | bbbp+drd2+plogp | COc1ccc(C2CN(C)Cc3cc(OCCCN4CCN(C(=O)c5cccn5C)CC4)ccc32)cc1 | COc1ccc(C2CN(C)Cc3cc(OCCCN4CCC(C(F)(F)F)CC4)ccc32)cc1 | {
"plogp": {
"source": 1.17,
"target": 2.26,
"change": 1.09
},
"qed": {
"source": 0.44,
"target": 0.52,
"change": 0.08
},
"drd2": {
"source": 0.23,
"target": 0.62,
"change": 0.39
},
"bbbp": {
"source": 0.73,
"target": 0.97,
"change": 0.24
},
"mutagenicit... | 2 | train | seen | COc1ccc(C2CN(C)Cc3cc(OCCCN4CCC(C(F)(F)F)CC4)ccc32)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:1763137ce0199505 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC1CCN(c2ccc3c(=O)c(C(=O)O)cn(-c4c(F)cccc4F)c3c2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalize... | <SMILES> CC(C)CN1CCN(c2ccc3c(=O)c(C(=O)O)cn(-c4c(F)cccc4F)c3c2)CC1 </SMILES> | {"source_smiles": "NC1CCN(c2ccc3c(=O)c(C(=O)O)cn(-c4c(F)cccc4F)c3c2)C1", "properties": {"plogp": {"source": 0.27, "target": 1.7, "change": 1.43}, "qed": {"source": 0.72, "target": 0.65, "change": -0.07}, "drd2": {"source": 0.03, "target": 0.61, "change": 0.58}, "bbbp": {"source": 0.41, "target": 0.61, "change": 0.2}, "... | bbbp+drd2+plogp | NC1CCN(c2ccc3c(=O)c(C(=O)O)cn(-c4c(F)cccc4F)c3c2)C1 | CC(C)CN1CCN(c2ccc3c(=O)c(C(=O)O)cn(-c4c(F)cccc4F)c3c2)CC1 | {
"plogp": {
"source": 0.27,
"target": 1.7,
"change": 1.43
},
"qed": {
"source": 0.72,
"target": 0.65,
"change": -0.07
},
"drd2": {
"source": 0.03,
"target": 0.61,
"change": 0.58
},
"bbbp": {
"source": 0.41,
"target": 0.61,
"change": 0.2
},
"mutagenicity... | 2 | train | seen | CC(C)CN1CCN(c2ccc3c(=O)c(C(=O)O)cn(-c4c(F)cccc4F)c3c2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:27a420efbfa6b700 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)C(CN1CCC(C)(c2cccc(O)c2)C(C)C1)NC(=O)C1(C)Cc2ccc(O)cc2CN1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficien... | <SMILES> CC(C)C(CN1CCC(C)(c2cccc(O)c2)C(C)C1)NC(=O)CCc1ccc(F)cc1 </SMILES> | {"source_smiles": "CC(C)C(CN1CCC(C)(c2cccc(O)c2)C(C)C1)NC(=O)C1(C)Cc2ccc(O)cc2CN1", "properties": {"plogp": {"source": -0.2, "target": 1.44, "change": 1.64}, "qed": {"source": 0.5, "target": 0.61, "change": 0.11}, "drd2": {"source": 0.13, "target": 0.58, "change": 0.45}, "bbbp": {"source": 0.68, "target": 0.89, "change... | bbbp+drd2+plogp | CC(C)C(CN1CCC(C)(c2cccc(O)c2)C(C)C1)NC(=O)C1(C)Cc2ccc(O)cc2CN1 | CC(C)C(CN1CCC(C)(c2cccc(O)c2)C(C)C1)NC(=O)CCc1ccc(F)cc1 | {
"plogp": {
"source": -0.2,
"target": 1.44,
"change": 1.64
},
"qed": {
"source": 0.5,
"target": 0.61,
"change": 0.11
},
"drd2": {
"source": 0.13,
"target": 0.58,
"change": 0.45
},
"bbbp": {
"source": 0.68,
"target": 0.89,
"change": 0.21
},
"mutagenicity... | 5 | train | seen | CC(C)C(CN1CCC(C)(c2cccc(O)c2)C(C)C1)NC(=O)CCc1ccc(F)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:1de4921976dd4c05 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cnc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partit... | <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6cccnc6c5)CC4)cccc3[nH]2)cc1 </SMILES> | {"source_smiles": "CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cnc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1", "properties": {"plogp": {"source": 1.39, "target": 3.65, "change": 2.26}, "qed": {"source": 0.32, "target": 0.33, "change": 0.01}, "drd2": {"source": 0.17, "target": 0.45, "change": 0.28}, "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(Cc5ccc6cccnc6c5)CC4)cccc3[nH]2)cc1 | {
"plogp": {
"source": 1.39,
"target": 3.65,
"change": 2.26
},
"qed": {
"source": 0.32,
"target": 0.33,
"change": 0.01
},
"drd2": {
"source": 0.17,
"target": 0.45,
"change": 0.28
},
"bbbp": {
"source": 0.51,
"target": 0.79,
"change": 0.28
},
"mutagenicit... | 4 | train | seen | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6cccnc6c5)CC4)cccc3[nH]2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:729286aa5efde077 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CCS(=O)(=O)CC1)c1ccc(Oc2ccc(C#CC3(O)CN4CCC3CC4)cc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient... | <SMILES> O=C(NCc1ccc(F)cc1)c1ccc(Oc2ccc(C#CC3(O)CN4CCC3CC4)cc2)cc1 </SMILES> | {"source_smiles": "O=C(NC1CCS(=O)(=O)CC1)c1ccc(Oc2ccc(C#CC3(O)CN4CCC3CC4)cc2)cc1", "properties": {"plogp": {"source": -0.8, "target": 0.77, "change": 1.57}, "qed": {"source": 0.63, "target": 0.54, "change": -0.09}, "drd2": {"source": 0.04, "target": 0.26, "change": 0.22}, "bbbp": {"source": 0.36, "target": 0.65, "chang... | bbbp+drd2+plogp | O=C(NC1CCS(=O)(=O)CC1)c1ccc(Oc2ccc(C#CC3(O)CN4CCC3CC4)cc2)cc1 | O=C(NCc1ccc(F)cc1)c1ccc(Oc2ccc(C#CC3(O)CN4CCC3CC4)cc2)cc1 | {
"plogp": {
"source": -0.8,
"target": 0.77,
"change": 1.57
},
"qed": {
"source": 0.63,
"target": 0.54,
"change": -0.09
},
"drd2": {
"source": 0.04,
"target": 0.26,
"change": 0.22
},
"bbbp": {
"source": 0.36,
"target": 0.65,
"change": 0.29
},
"mutagenici... | 1 | train | seen | O=C(NCc1ccc(F)cc1)c1ccc(Oc2ccc(C#CC3(O)CN4CCC3CC4)cc2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:efe2acdc590e4a2f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=c1cc(-c2ccccc2)oc2cc(OCCNCCO)cc(O)c12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your... | <SMILES> CCN(CC)CCCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 </SMILES> | {"source_smiles": "O=c1cc(-c2ccccc2)oc2cc(OCCNCCO)cc(O)c12", "properties": {"plogp": {"source": 0.82, "target": 2.34, "change": 1.52}, "qed": {"source": 0.57, "target": 0.6, "change": 0.03}, "drd2": {"source": 0.06, "target": 0.37, "change": 0.31}, "bbbp": {"source": 0.4, "target": 0.86, "change": 0.46}, "mutagenicity"... | bbbp+drd2+plogp | O=c1cc(-c2ccccc2)oc2cc(OCCNCCO)cc(O)c12 | CCN(CC)CCCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 | {
"plogp": {
"source": 0.82,
"target": 2.34,
"change": 1.52
},
"qed": {
"source": 0.57,
"target": 0.6,
"change": 0.03
},
"drd2": {
"source": 0.06,
"target": 0.37,
"change": 0.31
},
"bbbp": {
"source": 0.4,
"target": 0.86,
"change": 0.46
},
"mutagenicity"... | 4 | train | seen | CCN(CC)CCCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 | bbbp+drd2+plogp |
mumoinstruct:train:476ca5fdf43d8b47 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCN(Cc5ccncn5)C4)cc23)ccn1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pena... | <SMILES> Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCN(CCc5ccccc5F)C4)cc23)ccn1 </SMILES> | {"source_smiles": "Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCN(Cc5ccncn5)C4)cc23)ccn1", "properties": {"plogp": {"source": 0.62, "target": 1.74, "change": 1.12}, "qed": {"source": 0.51, "target": 0.45, "change": -0.06}, "drd2": {"source": 0.1, "target": 0.92, "change": 0.82}, "bbbp": {"source": 0.54, "target": 0.87, "change": 0.3... | bbbp+drd2+plogp | Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCN(Cc5ccncn5)C4)cc23)ccn1 | Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCN(CCc5ccccc5F)C4)cc23)ccn1 | {
"plogp": {
"source": 0.62,
"target": 1.74,
"change": 1.12
},
"qed": {
"source": 0.51,
"target": 0.45,
"change": -0.06
},
"drd2": {
"source": 0.1,
"target": 0.92,
"change": 0.82
},
"bbbp": {
"source": 0.54,
"target": 0.87,
"change": 0.33
},
"mutagenicit... | 2 | train | seen | Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCN(CCc5ccccc5F)C4)cc23)ccn1 | bbbp+drd2+plogp |
mumoinstruct:train:cfed9216915fb69d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(N2CCS(=O)(=O)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeff... | <SMILES> O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(Cl)cc1 </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(N2CCS(=O)(=O)CC2)cc1", "properties": {"plogp": {"source": 0.58, "target": 2.04, "change": 1.46}, "qed": {"source": 0.55, "target": 0.69, "change": 0.14}, "drd2": {"source": 0.25, "target": 1.0, "change": 0.75}, "bbbp": {"source": 0.71, "target": 0.93, "c... | bbbp+drd2+plogp | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(N2CCS(=O)(=O)CC2)cc1 | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(Cl)cc1 | {
"plogp": {
"source": 0.58,
"target": 2.04,
"change": 1.46
},
"qed": {
"source": 0.55,
"target": 0.69,
"change": 0.14
},
"drd2": {
"source": 0.25,
"target": 1,
"change": 0.75
},
"bbbp": {
"source": 0.71,
"target": 0.93,
"change": 0.22
},
"mutagenicity":... | 0 | train | seen | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(Cl)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:c896ed259db38093 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)c4cccc(O)c4O)CC3)c(F)cc2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient... | <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccc(CN5CCN(c6ccccc6F)CC5)cc4)CC3)c(F)cc2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)c4cccc(O)c4O)CC3)c(F)cc2c1=O", "properties": {"plogp": {"source": 0.81, "target": 2.36, "change": 1.55}, "qed": {"source": 0.5, "target": 0.3, "change": -0.2}, "drd2": {"source": 0.02, "target": 0.25, "change": 0.23}, "bbbp": {"source": 0.28, "target": 0.7, "change": ... | bbbp+drd2+plogp | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)c4cccc(O)c4O)CC3)c(F)cc2c1=O | O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccc(CN5CCN(c6ccccc6F)CC5)cc4)CC3)c(F)cc2c1=O | {
"plogp": {
"source": 0.81,
"target": 2.36,
"change": 1.55
},
"qed": {
"source": 0.5,
"target": 0.3,
"change": -0.2
},
"drd2": {
"source": 0.02,
"target": 0.25,
"change": 0.23
},
"bbbp": {
"source": 0.28,
"target": 0.7,
"change": 0.42
},
"mutagenicity":... | 2 | train | seen | O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccc(CN5CCN(c6ccccc6F)CC5)cc4)CC3)c(F)cc2c1=O | bbbp+drd2+plogp |
mumoinstruct:train:58de1d3158b22b60 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(c1cc2cc(Nc3nccc(-c4ccccn4)n3)ccc2[nH]1)N1CCCOCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penaliz... | <SMILES> CN1CCC(N2CCN(C(=O)c3cc4cc(Nc5nccc(-c6ccccn6)n5)ccc4[nH]3)CC2)CC1 </SMILES> | {"source_smiles": "O=C(c1cc2cc(Nc3nccc(-c4ccccn4)n3)ccc2[nH]1)N1CCCOCC1", "properties": {"plogp": {"source": -1.84, "target": 1.43, "change": 3.27}, "qed": {"source": 0.53, "target": 0.44, "change": -0.09}, "drd2": {"source": 0.01, "target": 0.28, "change": 0.27}, "bbbp": {"source": 0.51, "target": 0.73, "change": 0.22... | bbbp+drd2+plogp | O=C(c1cc2cc(Nc3nccc(-c4ccccn4)n3)ccc2[nH]1)N1CCCOCC1 | CN1CCC(N2CCN(C(=O)c3cc4cc(Nc5nccc(-c6ccccn6)n5)ccc4[nH]3)CC2)CC1 | {
"plogp": {
"source": -1.84,
"target": 1.43,
"change": 3.27
},
"qed": {
"source": 0.53,
"target": 0.44,
"change": -0.09
},
"drd2": {
"source": 0.01,
"target": 0.28,
"change": 0.27
},
"bbbp": {
"source": 0.51,
"target": 0.73,
"change": 0.22
},
"mutagenic... | 1 | train | seen | CN1CCC(N2CCN(C(=O)c3cc4cc(Nc5nccc(-c6ccccn6)n5)ccc4[nH]3)CC2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:2ffbaefc9b10677a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccccc1OCC(O)CN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penali... | <SMILES> Fc1ccc(Cn2c(NC3CCN(Cc4ccccc4)CC3)nc3ccccc32)cc1 </SMILES> | {"source_smiles": "COc1ccccc1OCC(O)CN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1", "properties": {"plogp": {"source": 1.94, "target": 3.34, "change": 1.4}, "qed": {"source": 0.33, "target": 0.46, "change": 0.13}, "drd2": {"source": 0.35, "target": 0.73, "change": 0.38}, "bbbp": {"source": 0.67, "target": 0.97, "change": 0.3}, ... | bbbp+drd2+plogp | COc1ccccc1OCC(O)CN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 | Fc1ccc(Cn2c(NC3CCN(Cc4ccccc4)CC3)nc3ccccc32)cc1 | {
"plogp": {
"source": 1.94,
"target": 3.34,
"change": 1.4
},
"qed": {
"source": 0.33,
"target": 0.46,
"change": 0.13
},
"drd2": {
"source": 0.35,
"target": 0.73,
"change": 0.38
},
"bbbp": {
"source": 0.67,
"target": 0.97,
"change": 0.3
},
"mutagenicity"... | 1 | train | seen | Fc1ccc(Cn2c(NC3CCN(Cc4ccccc4)CC3)nc3ccccc32)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:b6c9c74a26a8a689 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)Nc1nc(-c2ccc(CO)cc2)cc2ncn(C)c(=O)c12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Y... | <SMILES> CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(NC(C)C)n3)cc2)CC1 </SMILES> | {"source_smiles": "CC(C)Nc1nc(-c2ccc(CO)cc2)cc2ncn(C)c(=O)c12", "properties": {"plogp": {"source": 0.82, "target": 1.84, "change": 1.02}, "qed": {"source": 0.77, "target": 0.69, "change": -0.08}, "drd2": {"source": 0.0, "target": 0.47, "change": 0.47}, "bbbp": {"source": 0.5, "target": 0.93, "change": 0.43}, "mutagenic... | bbbp+drd2+plogp | CC(C)Nc1nc(-c2ccc(CO)cc2)cc2ncn(C)c(=O)c12 | CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(NC(C)C)n3)cc2)CC1 | {
"plogp": {
"source": 0.82,
"target": 1.84,
"change": 1.02
},
"qed": {
"source": 0.77,
"target": 0.69,
"change": -0.08
},
"drd2": {
"source": 0,
"target": 0.47,
"change": 0.47
},
"bbbp": {
"source": 0.5,
"target": 0.93,
"change": 0.43
},
"mutagenicity":... | 1 | train | seen | CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(NC(C)C)n3)cc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:caadfcd7f305b165 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(C2=NC(C)(C)CN2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coe... | <SMILES> Cc1cc(C2CCN(CCCF)CC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 </SMILES> | {"source_smiles": "Cc1cc(C2=NC(C)(C)CN2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12", "properties": {"plogp": {"source": 0.48, "target": 1.79, "change": 1.31}, "qed": {"source": 0.28, "target": 0.22, "change": -0.06}, "drd2": {"source": 0.05, "target": 0.93, "change": 0.88}, "bbbp": {"source": 0.31, "target": 0.67... | bbbp+drd2+plogp | Cc1cc(C2=NC(C)(C)CN2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 | Cc1cc(C2CCN(CCCF)CC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 | {
"plogp": {
"source": 0.48,
"target": 1.79,
"change": 1.31
},
"qed": {
"source": 0.28,
"target": 0.22,
"change": -0.06
},
"drd2": {
"source": 0.05,
"target": 0.93,
"change": 0.88
},
"bbbp": {
"source": 0.31,
"target": 0.67,
"change": 0.36
},
"mutagenici... | 2 | train | seen | Cc1cc(C2CCN(CCCF)CC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 | bbbp+drd2+plogp |
mumoinstruct:train:8bbbb10c02126707 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#Cc1cc(-c2ccnc(Nc3cncc(N4CCOCC4)n3)c2)ccc1OC1CCOCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penaliz... | <SMILES> CN1CCC(c2ccnc(Nc3cc(-c4ccc(OC5CCOCC5)c(C#N)c4)ccn3)c2)CC1 </SMILES> | {"source_smiles": "N#Cc1cc(-c2ccnc(Nc3cncc(N4CCOCC4)n3)c2)ccc1OC1CCOCC1", "properties": {"plogp": {"source": 1.19, "target": 2.32, "change": 1.13}, "qed": {"source": 0.59, "target": 0.54, "change": -0.05}, "drd2": {"source": 0.02, "target": 0.44, "change": 0.42}, "bbbp": {"source": 0.34, "target": 0.6, "change": 0.26},... | bbbp+drd2+plogp | N#Cc1cc(-c2ccnc(Nc3cncc(N4CCOCC4)n3)c2)ccc1OC1CCOCC1 | CN1CCC(c2ccnc(Nc3cc(-c4ccc(OC5CCOCC5)c(C#N)c4)ccn3)c2)CC1 | {
"plogp": {
"source": 1.19,
"target": 2.32,
"change": 1.13
},
"qed": {
"source": 0.59,
"target": 0.54,
"change": -0.05
},
"drd2": {
"source": 0.02,
"target": 0.44,
"change": 0.42
},
"bbbp": {
"source": 0.34,
"target": 0.6,
"change": 0.26
},
"mutagenicit... | 2 | train | seen | CN1CCC(c2ccnc(Nc3cc(-c4ccc(OC5CCOCC5)c(C#N)c4)ccn3)c2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:687b46313eec8677 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Clc1ccc2c(N3CCN(c4ccnc5cc(Cl)ccc45)CCN(c4ccnc5cc(Cl)ccc45)CC3)ccnc2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coe... | <SMILES> Clc1ccc2c(N3CCN(Cc4ccc(-c5ccccc5)cc4)CC3)ccnc2c1 </SMILES> | {"source_smiles": "Clc1ccc2c(N3CCN(c4ccnc5cc(Cl)ccc45)CCN(c4ccnc5cc(Cl)ccc45)CC3)ccnc2c1", "properties": {"plogp": {"source": -6.11, "target": 3.86, "change": 9.97}, "qed": {"source": 0.2, "target": 0.42, "change": 0.22}, "drd2": {"source": 0.03, "target": 0.92, "change": 0.89}, "bbbp": {"source": 0.63, "target": 0.96,... | bbbp+drd2+plogp | Clc1ccc2c(N3CCN(c4ccnc5cc(Cl)ccc45)CCN(c4ccnc5cc(Cl)ccc45)CC3)ccnc2c1 | Clc1ccc2c(N3CCN(Cc4ccc(-c5ccccc5)cc4)CC3)ccnc2c1 | {
"plogp": {
"source": -6.11,
"target": 3.86,
"change": 9.97
},
"qed": {
"source": 0.2,
"target": 0.42,
"change": 0.22
},
"drd2": {
"source": 0.03,
"target": 0.92,
"change": 0.89
},
"bbbp": {
"source": 0.63,
"target": 0.96,
"change": 0.33
},
"mutagenicit... | 4 | train | seen | Clc1ccc2c(N3CCN(Cc4ccc(-c5ccccc5)cc4)CC3)ccnc2c1 | bbbp+drd2+plogp |
mumoinstruct:train:7fb38e5a9f08c777 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+]1CCN(CCCn2c(=S)[nH]c3ccccc3c2=O)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Yo... | <SMILES> COc1ccc(N2CCN(CCCn3c(=S)[nH]c4ccccc4c3=O)CC2)cc1 </SMILES> | {"source_smiles": "C[NH+]1CCN(CCCn2c(=S)[nH]c3ccccc3c2=O)CC1", "properties": {"plogp": {"source": -1.66, "target": 1.86, "change": 3.52}, "qed": {"source": 0.8, "target": 0.63, "change": -0.17}, "drd2": {"source": 0.01, "target": 0.49, "change": 0.48}, "bbbp": {"source": 0.68, "target": 0.9, "change": 0.22}, "mutagenic... | bbbp+drd2+plogp | C[NH+]1CCN(CCCn2c(=S)[nH]c3ccccc3c2=O)CC1 | COc1ccc(N2CCN(CCCn3c(=S)[nH]c4ccccc4c3=O)CC2)cc1 | {
"plogp": {
"source": -1.66,
"target": 1.86,
"change": 3.52
},
"qed": {
"source": 0.8,
"target": 0.63,
"change": -0.17
},
"drd2": {
"source": 0.01,
"target": 0.49,
"change": 0.48
},
"bbbp": {
"source": 0.68,
"target": 0.9,
"change": 0.22
},
"mutagenicit... | 2 | train | seen | COc1ccc(N2CCN(CCCn3c(=S)[nH]c4ccccc4c3=O)CC2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:45dd9bfedd7c556f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOc1ccc(S(N)(=O)=O)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized ... | <SMILES> CCOc1cc(N(C)C)c(Cl)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 </SMILES> | {"source_smiles": "CCOc1ccc(S(N)(=O)=O)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1", "properties": {"plogp": {"source": -0.05, "target": 1.2, "change": 1.25}, "qed": {"source": 0.65, "target": 0.69, "change": 0.04}, "drd2": {"source": 0.01, "target": 0.52, "change": 0.51}, "bbbp": {"source": 0.63, "target": 0.91, "change": 0.28}, "m... | bbbp+drd2+plogp | CCOc1ccc(S(N)(=O)=O)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 | CCOc1cc(N(C)C)c(Cl)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 | {
"plogp": {
"source": -0.05,
"target": 1.2,
"change": 1.25
},
"qed": {
"source": 0.65,
"target": 0.69,
"change": 0.04
},
"drd2": {
"source": 0.01,
"target": 0.52,
"change": 0.51
},
"bbbp": {
"source": 0.63,
"target": 0.91,
"change": 0.28
},
"mutagenicit... | 5 | train | seen | CCOc1cc(N(C)C)c(Cl)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 | bbbp+drd2+plogp |
mumoinstruct:train:b51fa736fd497ee0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN=C(N)N </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized lo... | <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C </SMILES> | {"source_smiles": "Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN=C(N)N", "properties": {"plogp": {"source": -1.33, "target": 0.32, "change": 1.65}, "qed": {"source": 0.44, "target": 0.9, "change": 0.46}, "drd2": {"source": 0.03, "target": 0.24, "change": 0.21}, "bbbp": {"source": 0.29, "target": 0.82, "change": 0.53}, "mut... | bbbp+drd2+plogp | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN=C(N)N | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C | {
"plogp": {
"source": -1.33,
"target": 0.32,
"change": 1.65
},
"qed": {
"source": 0.44,
"target": 0.9,
"change": 0.46
},
"drd2": {
"source": 0.03,
"target": 0.24,
"change": 0.21
},
"bbbp": {
"source": 0.29,
"target": 0.82,
"change": 0.53
},
"mutagenicit... | 1 | train | seen | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C | bbbp+drd2+plogp |
mumoinstruct:train:d06f1918724c184f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCCO)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC1CCOC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized... | <SMILES> CCN(CC)CCCNC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC1CCOC1 </SMILES> | {"source_smiles": "O=C(NCCO)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC1CCOC1", "properties": {"plogp": {"source": 0.84, "target": 1.91, "change": 1.07}, "qed": {"source": 0.43, "target": 0.29, "change": -0.14}, "drd2": {"source": 0.01, "target": 0.23, "change": 0.22}, "bbbp": {"source": 0.49, "target": 0.82, "change": 0.33}, ... | bbbp+drd2+plogp | O=C(NCCO)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC1CCOC1 | CCN(CC)CCCNC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC1CCOC1 | {
"plogp": {
"source": 0.84,
"target": 1.91,
"change": 1.07
},
"qed": {
"source": 0.43,
"target": 0.29,
"change": -0.14
},
"drd2": {
"source": 0.01,
"target": 0.23,
"change": 0.22
},
"bbbp": {
"source": 0.49,
"target": 0.82,
"change": 0.33
},
"mutagenici... | 0 | train | seen | CCN(CC)CCCNC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC1CCOC1 | bbbp+drd2+plogp |
mumoinstruct:train:84735aa23b5426d2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-wate... | <SMILES> Cc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4", "properties": {"plogp": {"source": -28.81, "target": -18.82, "change": 9.99}, "qed": {"source": 0.26, "target": 0.58, "change": 0.32}, "drd2": {"source": 0.04, "target": 0.91, "change": 0.87}, "bbbp": {"source": 0.... | bbbp+drd2+plogp | Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 | Cc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -28.81,
"target": -18.82,
"change": 9.99
},
"qed": {
"source": 0.26,
"target": 0.58,
"change": 0.32
},
"drd2": {
"source": 0.04,
"target": 0.91,
"change": 0.87
},
"bbbp": {
"source": 0.57,
"target": 0.95,
"change": 0.38
},
"mutagen... | 5 | train | seen | Cc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | bbbp+drd2+plogp |
mumoinstruct:train:733dd529bdbd6f03 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)CC(O)C(=O)N1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffic... | <SMILES> O=C1OC(COc2ccon2)CN1c1cc(F)c(C2=CCN(Cc3ccccc3)CC2)c(F)c1 </SMILES> | {"source_smiles": "CS(=O)(=O)CC(O)C(=O)N1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1", "properties": {"plogp": {"source": -1.78, "target": 1.34, "change": 3.12}, "qed": {"source": 0.54, "target": 0.5, "change": -0.04}, "drd2": {"source": 0.01, "target": 0.44, "change": 0.43}, "bbbp": {"source": 0.68, "target": 0.91, "c... | bbbp+drd2+plogp | CS(=O)(=O)CC(O)C(=O)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": -1.78,
"target": 1.34,
"change": 3.12
},
"qed": {
"source": 0.54,
"target": 0.5,
"change": -0.04
},
"drd2": {
"source": 0.01,
"target": 0.44,
"change": 0.43
},
"bbbp": {
"source": 0.68,
"target": 0.91,
"change": 0.23
},
"mutagenici... | 2 | train | seen | O=C1OC(COc2ccon2)CN1c1cc(F)c(C2=CCN(Cc3ccccc3)CC2)c(F)c1 | bbbp+drd2+plogp |
mumoinstruct:train:4ded769b890415eb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OC(CN1CCOCC1)C[NH+]1CCCC2CCCCC21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your respon... | <SMILES> Oc1ccc(C(CN2CCOCC2)C[NH+]2CCCC3CCCCC32)cc1 </SMILES> | {"source_smiles": "OC(CN1CCOCC1)C[NH+]1CCCC2CCCCC21", "properties": {"plogp": {"source": -3.55, "target": -1.79, "change": 1.76}, "qed": {"source": 0.76, "target": 0.84, "change": 0.08}, "drd2": {"source": 0.01, "target": 0.38, "change": 0.37}, "bbbp": {"source": 0.42, "target": 0.66, "change": 0.24}, "mutagenicity": {... | bbbp+drd2+plogp | OC(CN1CCOCC1)C[NH+]1CCCC2CCCCC21 | Oc1ccc(C(CN2CCOCC2)C[NH+]2CCCC3CCCCC32)cc1 | {
"plogp": {
"source": -3.55,
"target": -1.79,
"change": 1.76
},
"qed": {
"source": 0.76,
"target": 0.84,
"change": 0.08
},
"drd2": {
"source": 0.01,
"target": 0.38,
"change": 0.37
},
"bbbp": {
"source": 0.42,
"target": 0.66,
"change": 0.24
},
"mutagenic... | 2 | train | seen | Oc1ccc(C(CN2CCOCC2)C[NH+]2CCCC3CCCCC32)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:9db76e31b75a38f9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(=O)c1cc(C(O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)ccc1O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized... | <SMILES> OC(CN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccc(Br)cc1 </SMILES> | {"source_smiles": "NC(=O)c1cc(C(O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)ccc1O", "properties": {"plogp": {"source": 0.48, "target": 2.11, "change": 1.63}, "qed": {"source": 0.71, "target": 0.78, "change": 0.07}, "drd2": {"source": 0.14, "target": 0.51, "change": 0.37}, "bbbp": {"source": 0.68, "target": 0.97, "change": 0.29}, "... | bbbp+drd2+plogp | NC(=O)c1cc(C(O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)ccc1O | OC(CN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccc(Br)cc1 | {
"plogp": {
"source": 0.48,
"target": 2.11,
"change": 1.63
},
"qed": {
"source": 0.71,
"target": 0.78,
"change": 0.07
},
"drd2": {
"source": 0.14,
"target": 0.51,
"change": 0.37
},
"bbbp": {
"source": 0.68,
"target": 0.97,
"change": 0.29
},
"mutagenicit... | 0 | train | seen | OC(CN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccc(Br)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:3d7911717f428d4a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cn(C2CC2)c2c(F)c(N3CCC4(CCNC4)C3)c(F)cc2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penaliz... | <SMILES> CN(C)CC1(c2ccccc2)CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 </SMILES> | {"source_smiles": "O=C(O)c1cn(C2CC2)c2c(F)c(N3CCC4(CCNC4)C3)c(F)cc2c1=O", "properties": {"plogp": {"source": -0.72, "target": 0.9, "change": 1.62}, "qed": {"source": 0.84, "target": 0.59, "change": -0.25}, "drd2": {"source": 0.1, "target": 0.5, "change": 0.4}, "bbbp": {"source": 0.45, "target": 0.73, "change": 0.28}, "... | bbbp+drd2+plogp | O=C(O)c1cn(C2CC2)c2c(F)c(N3CCC4(CCNC4)C3)c(F)cc2c1=O | CN(C)CC1(c2ccccc2)CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 | {
"plogp": {
"source": -0.72,
"target": 0.9,
"change": 1.62
},
"qed": {
"source": 0.84,
"target": 0.59,
"change": -0.25
},
"drd2": {
"source": 0.1,
"target": 0.5,
"change": 0.4
},
"bbbp": {
"source": 0.45,
"target": 0.73,
"change": 0.28
},
"mutagenicity"... | 1 | train | seen | CN(C)CC1(c2ccccc2)CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 | bbbp+drd2+plogp |
mumoinstruct:train:3df03899d34414d7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1c(C(=O)N2CCc3cc4ccnc(N5CC(C)NC(C)C5)c4cc32)cnn1-c1ccc(C#N)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffic... | <SMILES> CCc1c(C(=O)N2CCc3cc4ccnc(N5CCN(C(C)C)CC5)c4cc32)cnn1-c1ccc(C#N)cc1 </SMILES> | {"source_smiles": "CCc1c(C(=O)N2CCc3cc4ccnc(N5CC(C)NC(C)C5)c4cc32)cnn1-c1ccc(C#N)cc1", "properties": {"plogp": {"source": 0.61, "target": 1.85, "change": 1.24}, "qed": {"source": 0.45, "target": 0.38, "change": -0.07}, "drd2": {"source": 0.04, "target": 0.25, "change": 0.21}, "bbbp": {"source": 0.4, "target": 0.67, "ch... | bbbp+drd2+plogp | CCc1c(C(=O)N2CCc3cc4ccnc(N5CC(C)NC(C)C5)c4cc32)cnn1-c1ccc(C#N)cc1 | CCc1c(C(=O)N2CCc3cc4ccnc(N5CCN(C(C)C)CC5)c4cc32)cnn1-c1ccc(C#N)cc1 | {
"plogp": {
"source": 0.61,
"target": 1.85,
"change": 1.24
},
"qed": {
"source": 0.45,
"target": 0.38,
"change": -0.07
},
"drd2": {
"source": 0.04,
"target": 0.25,
"change": 0.21
},
"bbbp": {
"source": 0.4,
"target": 0.67,
"change": 0.27
},
"mutagenicit... | 5 | train | seen | CCc1c(C(=O)N2CCc3cc4ccnc(N5CCN(C(C)C)CC5)c4cc32)cnn1-c1ccc(C#N)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:4190f9c82f8fe159 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-w... | <SMILES> Oc1ccc2c3c1OC1c4[nH]c5c(Br)cccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -29.03, "target": -25.66, "change": 3.37}, "qed": {"source": 0.25, "target": 0.5, "change": 0.25}, "drd2": {"source": 0.03, "target": 0.99, "change": 0.96}, "bbbp": {"source": ... | bbbp+drd2+plogp | NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1c4[nH]c5c(Br)cccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -29.03,
"target": -25.66,
"change": 3.37
},
"qed": {
"source": 0.25,
"target": 0.5,
"change": 0.25
},
"drd2": {
"source": 0.03,
"target": 0.99,
"change": 0.96
},
"bbbp": {
"source": 0.62,
"target": 0.96,
"change": 0.34
},
"mutageni... | 1 | train | seen | Oc1ccc2c3c1OC1c4[nH]c5c(Br)cccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | bbbp+drd2+plogp |
mumoinstruct:train:58d27eb6fdf6989d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CC(C)O)CC3)cc21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized ... | <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccc(N)cc4)CC3)cc21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CC(C)O)CC3)cc21", "properties": {"plogp": {"source": -0.39, "target": 1.21, "change": 1.6}, "qed": {"source": 0.82, "target": 0.61, "change": -0.21}, "drd2": {"source": 0.03, "target": 0.34, "change": 0.31}, "bbbp": {"source": 0.17, "target": 0.39, "change": 0.22}, "... | bbbp+drd2+plogp | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CC(C)O)CC3)cc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccc(N)cc4)CC3)cc21 | {
"plogp": {
"source": -0.39,
"target": 1.21,
"change": 1.6
},
"qed": {
"source": 0.82,
"target": 0.61,
"change": -0.21
},
"drd2": {
"source": 0.03,
"target": 0.34,
"change": 0.31
},
"bbbp": {
"source": 0.17,
"target": 0.39,
"change": 0.22
},
"mutagenici... | 1 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccc(N)cc4)CC3)cc21 | bbbp+drd2+plogp |
mumoinstruct:train:5cffbce73a531a20 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cccc(C(C)N2CC[NH+](CCC(=O)[O-])CC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Yo... | <SMILES> COc1cccc(C(C)N2CC[NH+](CCCNc3c(C)cccc3C)CC2)c1 </SMILES> | {"source_smiles": "COc1cccc(C(C)N2CC[NH+](CCC(=O)[O-])CC2)c1", "properties": {"plogp": {"source": -3.6, "target": -0.15, "change": 3.45}, "qed": {"source": 0.74, "target": 0.69, "change": -0.05}, "drd2": {"source": 0.01, "target": 0.25, "change": 0.24}, "bbbp": {"source": 0.27, "target": 0.73, "change": 0.46}, "mutagen... | bbbp+drd2+plogp | COc1cccc(C(C)N2CC[NH+](CCC(=O)[O-])CC2)c1 | COc1cccc(C(C)N2CC[NH+](CCCNc3c(C)cccc3C)CC2)c1 | {
"plogp": {
"source": -3.6,
"target": -0.15,
"change": 3.45
},
"qed": {
"source": 0.74,
"target": 0.69,
"change": -0.05
},
"drd2": {
"source": 0.01,
"target": 0.25,
"change": 0.24
},
"bbbp": {
"source": 0.27,
"target": 0.73,
"change": 0.46
},
"mutagenic... | 5 | train | seen | COc1cccc(C(C)N2CC[NH+](CCCNc3c(C)cccc3C)CC2)c1 | bbbp+drd2+plogp |
mumoinstruct:train:ecb8fe9b44bb30cd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)=CCc1cc(C(=O)Nc2cc3ccc(OC4OCCC(O)C4O)c(C)c3oc2=O)ccc1O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (... | <SMILES> CC(C)=CCc1cc(C(=O)Nc2cc3ccc(OCCCN4CCNCC4)c(C)c3oc2=O)ccc1O </SMILES> | {"source_smiles": "CC(C)=CCc1cc(C(=O)Nc2cc3ccc(OC4OCCC(O)C4O)c(C)c3oc2=O)ccc1O", "properties": {"plogp": {"source": -0.16, "target": 1.69, "change": 1.85}, "qed": {"source": 0.3, "target": 0.23, "change": -0.07}, "drd2": {"source": 0.0, "target": 0.33, "change": 0.33}, "bbbp": {"source": 0.1, "target": 0.48, "change": ... | bbbp+drd2+plogp | CC(C)=CCc1cc(C(=O)Nc2cc3ccc(OC4OCCC(O)C4O)c(C)c3oc2=O)ccc1O | CC(C)=CCc1cc(C(=O)Nc2cc3ccc(OCCCN4CCNCC4)c(C)c3oc2=O)ccc1O | {
"plogp": {
"source": -0.16,
"target": 1.69,
"change": 1.85
},
"qed": {
"source": 0.3,
"target": 0.23,
"change": -0.07
},
"drd2": {
"source": 0,
"target": 0.33,
"change": 0.33
},
"bbbp": {
"source": 0.1,
"target": 0.48,
"change": 0.38
},
"mutagenicity":... | 4 | train | seen | CC(C)=CCc1cc(C(=O)Nc2cc3ccc(OCCCN4CCNCC4)c(C)c3oc2=O)ccc1O | bbbp+drd2+plogp |
mumoinstruct:train:19192a5e4b9ae6ba | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cccnc1-c1cc(N2CCC(C(=O)NC3CS(=O)(=O)CC3O)CC2)ncc1Cl </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penal... | <SMILES> Cc1cccnc1-c1cc(N2CCC(C(=O)NC3CCOC4(CCN(C)CC4)C3)CC2)ncc1Cl </SMILES> | {"source_smiles": "Cc1cccnc1-c1cc(N2CCC(C(=O)NC3CS(=O)(=O)CC3O)CC2)ncc1Cl", "properties": {"plogp": {"source": -0.94, "target": 0.44, "change": 1.38}, "qed": {"source": 0.71, "target": 0.69, "change": -0.02}, "drd2": {"source": 0.0, "target": 0.21, "change": 0.21}, "bbbp": {"source": 0.6, "target": 0.8, "change": 0.2},... | bbbp+drd2+plogp | Cc1cccnc1-c1cc(N2CCC(C(=O)NC3CS(=O)(=O)CC3O)CC2)ncc1Cl | Cc1cccnc1-c1cc(N2CCC(C(=O)NC3CCOC4(CCN(C)CC4)C3)CC2)ncc1Cl | {
"plogp": {
"source": -0.94,
"target": 0.44,
"change": 1.38
},
"qed": {
"source": 0.71,
"target": 0.69,
"change": -0.02
},
"drd2": {
"source": 0,
"target": 0.21,
"change": 0.21
},
"bbbp": {
"source": 0.6,
"target": 0.8,
"change": 0.2
},
"mutagenicity": ... | 4 | train | seen | Cc1cccnc1-c1cc(N2CCC(C(=O)NC3CCOC4(CCN(C)CC4)C3)CC2)ncc1Cl | bbbp+drd2+plogp |
mumoinstruct:train:f2d9a15e3c086c80 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN1CC(O)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized log... | <SMILES> CCN(CC)CCCOc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC </SMILES> | {"source_smiles": "COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN1CC(O)C1", "properties": {"plogp": {"source": 1.51, "target": 3.0, "change": 1.49}, "qed": {"source": 0.61, "target": 0.44, "change": -0.17}, "drd2": {"source": 0.15, "target": 0.42, "change": 0.27}, "bbbp": {"source": 0.73, "target": 0.93, "change": 0.2}, "mutag... | bbbp+drd2+plogp | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN1CC(O)C1 | CCN(CC)CCCOc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC | {
"plogp": {
"source": 1.51,
"target": 3,
"change": 1.49
},
"qed": {
"source": 0.61,
"target": 0.44,
"change": -0.17
},
"drd2": {
"source": 0.15,
"target": 0.42,
"change": 0.27
},
"bbbp": {
"source": 0.73,
"target": 0.93,
"change": 0.2
},
"mutagenicity":... | 2 | train | seen | CCN(CC)CCCOc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC | bbbp+drd2+plogp |
mumoinstruct:train:f9fc7c3a97730023 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=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]c2ccccc12 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc2c(C(=O)NCC(O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1", "properties": {"plogp": {"source": -0.19, "target": 1.62, "change": 1.81}, "qed": {"source": 0.32, "target": 0.49, "change": 0.17}, "drd2": {"source": 0.39, "target": 0.92, "change": 0.53}, "bbbp": {"source": 0.26, "target": 0... | bbbp+drd2+plogp | NS(=O)(=O)c1ccc2c(C(=O)NCC(O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1 | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c2ccccc12 | {
"plogp": {
"source": -0.19,
"target": 1.62,
"change": 1.81
},
"qed": {
"source": 0.32,
"target": 0.49,
"change": 0.17
},
"drd2": {
"source": 0.39,
"target": 0.92,
"change": 0.53
},
"bbbp": {
"source": 0.26,
"target": 0.74,
"change": 0.48
},
"mutagenici... | 4 | train | seen | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c2ccccc12 | bbbp+drd2+plogp |
mumoinstruct:train:f212f540be97d627 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc(N4CC[N+](C)([O-])CC4)ccc3OC(F)(F)F)ncc1CC2 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition c... | <SMILES> CN(C)CCCN1CCC(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)CC1 </SMILES> | {"source_smiles": "Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc(N4CC[N+](C)([O-])CC4)ccc3OC(F)(F)F)ncc1CC2", "properties": {"plogp": {"source": -0.18, "target": 1.07, "change": 1.25}, "qed": {"source": 0.39, "target": 0.4, "change": 0.01}, "drd2": {"source": 0.04, "target": 0.44, "change": 0.4}, "bbbp": {"source": 0.46, "target": 0.98... | bbbp+drd2+plogp | Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc(N4CC[N+](C)([O-])CC4)ccc3OC(F)(F)F)ncc1CC2 | CN(C)CCCN1CCC(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)CC1 | {
"plogp": {
"source": -0.18,
"target": 1.07,
"change": 1.25
},
"qed": {
"source": 0.39,
"target": 0.4,
"change": 0.01
},
"drd2": {
"source": 0.04,
"target": 0.44,
"change": 0.4
},
"bbbp": {
"source": 0.46,
"target": 0.98,
"change": 0.52
},
"mutagenicity... | 0 | train | seen | CN(C)CCCN1CCC(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:389805ad91d7527c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)C=CC(=O)[O-])CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Cl)o4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)C=CC(=O)[O-])CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -2.38, "target": 0.47, "change": 2.85}, "qed": {"source": 0.59, "target": 0.73, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.51, "change": 0.51}, "bbbp": {"source": 0.45, "target": 0.66, "change... | bbbp+drd2+plogp | CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)C=CC(=O)[O-])CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Cl)o4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -2.38,
"target": 0.47,
"change": 2.85
},
"qed": {
"source": 0.59,
"target": 0.73,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0.51,
"change": 0.51
},
"bbbp": {
"source": 0.45,
"target": 0.66,
"change": 0.21
},
"mutagenicity"... | 2 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Cl)o4)CC3)c(F)c2)C(=O)O1 | bbbp+drd2+plogp |
mumoinstruct:train:a516d49a189e0fc7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(c3cccc(S(N)(=O)=O)c3)CC2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (... | <SMILES> Cc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(Cc3ccccc3)CC2)n1 </SMILES> | {"source_smiles": "Cc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(c3cccc(S(N)(=O)=O)c3)CC2)n1", "properties": {"plogp": {"source": 1.29, "target": 2.55, "change": 1.26}, "qed": {"source": 0.55, "target": 0.62, "change": 0.07}, "drd2": {"source": 0.01, "target": 0.22, "change": 0.21}, "bbbp": {"source": 0.71, "target": 0.91, "change":... | bbbp+drd2+plogp | Cc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(c3cccc(S(N)(=O)=O)c3)CC2)n1 | Cc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(Cc3ccccc3)CC2)n1 | {
"plogp": {
"source": 1.29,
"target": 2.55,
"change": 1.26
},
"qed": {
"source": 0.55,
"target": 0.62,
"change": 0.07
},
"drd2": {
"source": 0.01,
"target": 0.22,
"change": 0.21
},
"bbbp": {
"source": 0.71,
"target": 0.91,
"change": 0.2
},
"mutagenicity... | 1 | train | seen | Cc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(Cc3ccccc3)CC2)n1 | bbbp+drd2+plogp |
mumoinstruct:train:7b092a636f41c337 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficie... | <SMILES> C=CC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "CC(=O)NCC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -21.95, "target": -20.69, "change": 1.26}, "qed": {"source": 0.35, "target": 0.67, "change": 0.32}, "drd2": {"source": 0.02, "target": 0.4, "change": 0.38}, "bbbp": {"source": 0.56, "target": 0.89, "c... | bbbp+drd2+plogp | CC(=O)NCC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | C=CC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -21.95,
"target": -20.69,
"change": 1.26
},
"qed": {
"source": 0.35,
"target": 0.67,
"change": 0.32
},
"drd2": {
"source": 0.02,
"target": 0.4,
"change": 0.38
},
"bbbp": {
"source": 0.56,
"target": 0.89,
"change": 0.33
},
"mutageni... | 5 | train | seen | C=CC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | bbbp+drd2+plogp |
mumoinstruct:train:932b71ca85cb79d5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)NC(=O)C(=O)NCC(c1ccc2c(c1)CCCN2C)N1CC[NH+](C)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penali... | <SMILES> CN1CCCc2cc(C(CNC(=O)c3ccc(Br)o3)N3CC[NH+](C)CC3)ccc21 </SMILES> | {"source_smiles": "CC(C)NC(=O)C(=O)NCC(c1ccc2c(c1)CCCN2C)N1CC[NH+](C)CC1", "properties": {"plogp": {"source": -2.77, "target": -1.27, "change": 1.5}, "qed": {"source": 0.59, "target": 0.71, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.36, "change": 0.35}, "bbbp": {"source": 0.42, "target": 0.86, "change": 0.44... | bbbp+drd2+plogp | CC(C)NC(=O)C(=O)NCC(c1ccc2c(c1)CCCN2C)N1CC[NH+](C)CC1 | CN1CCCc2cc(C(CNC(=O)c3ccc(Br)o3)N3CC[NH+](C)CC3)ccc21 | {
"plogp": {
"source": -2.77,
"target": -1.27,
"change": 1.5
},
"qed": {
"source": 0.59,
"target": 0.71,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0.36,
"change": 0.35
},
"bbbp": {
"source": 0.42,
"target": 0.86,
"change": 0.44
},
"mutagenici... | 1 | train | seen | CN1CCCc2cc(C(CNC(=O)c3ccc(Br)o3)N3CC[NH+](C)CC3)ccc21 | bbbp+drd2+plogp |
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