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:b7d539d7704e2b80 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)Cn4nnnc4S)CC3)c(F)cc2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase Q... | <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(C4CC4)CC3)c(F)cc2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)Cn4nnnc4S)CC3)c(F)cc2c1=O", "properties": {"plogp": {"source": -0.81, "target": 0.9, "change": 1.71}, "qed": {"source": 0.52, "target": 0.89, "change": 0.37}, "drd2": {"source": 0.0, "target": 0.47, "change": 0.47}, "bbbp": {"source": 0.28, "target": 0.55, "change": 0... | bbbp+plogp+qed | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)Cn4nnnc4S)CC3)c(F)cc2c1=O | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C4CC4)CC3)c(F)cc2c1=O | {
"plogp": {
"source": -0.81,
"target": 0.9,
"change": 1.71
},
"qed": {
"source": 0.52,
"target": 0.89,
"change": 0.37
},
"drd2": {
"source": 0,
"target": 0.47,
"change": 0.47
},
"bbbp": {
"source": 0.28,
"target": 0.55,
"change": 0.27
},
"mutagenicity":... | 5 | val | seen | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C4CC4)CC3)c(F)cc2c1=O | bbbp+plogp+qed |
mumoinstruct:train:7582743689a50e65 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(NC(=O)COc2ccccc2C=O)ccc1N1CC[NH+](C)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> Cc1ccc(NC(=O)COc2ccccc2C=O)cc1Cl </SMILES> | {"source_smiles": "Cc1cc(NC(=O)COc2ccccc2C=O)ccc1N1CC[NH+](C)CC1", "properties": {"plogp": {"source": -0.71, "target": 2.38, "change": 3.09}, "qed": {"source": 0.75, "target": 0.86, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.38, "target": 0.95, "change": 0.57}, "mutagen... | bbbp+plogp+qed | Cc1cc(NC(=O)COc2ccccc2C=O)ccc1N1CC[NH+](C)CC1 | Cc1ccc(NC(=O)COc2ccccc2C=O)cc1Cl | {
"plogp": {
"source": -0.71,
"target": 2.38,
"change": 3.09
},
"qed": {
"source": 0.75,
"target": 0.86,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.38,
"target": 0.95,
"change": 0.57
},
"mutagenicity": {
... | 5 | val | seen | Cc1ccc(NC(=O)COc2ccccc2C=O)cc1Cl | bbbp+plogp+qed |
mumoinstruct:train:0d895a1cf190b909 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+](C)CCNC(=O)N1CCOC(CC(=O)[O-])C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> CCC(C)CNC(=O)N1CCOC(CC(=O)[O-])C1 </SMILES> | {"source_smiles": "CC[NH+](C)CCNC(=O)N1CCOC(CC(=O)[O-])C1", "properties": {"plogp": {"source": -5.57, "target": -2.51, "change": 3.06}, "qed": {"source": 0.54, "target": 0.73, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.24, "target": 0.95, "change": 0.71}, "mutagenicity"... | bbbp+plogp+qed | CC[NH+](C)CCNC(=O)N1CCOC(CC(=O)[O-])C1 | CCC(C)CNC(=O)N1CCOC(CC(=O)[O-])C1 | {
"plogp": {
"source": -5.57,
"target": -2.51,
"change": 3.06
},
"qed": {
"source": 0.54,
"target": 0.73,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.24,
"target": 0.95,
"change": 0.71
},
"mutagenicity": {
... | 1 | val | seen | CCC(C)CNC(=O)N1CCOC(CC(=O)[O-])C1 | bbbp+plogp+qed |
mumoinstruct:train:cc882526f7e4677b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)cc1S(=O)(=O)N1CCOCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> COc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)cc1OC </SMILES> | {"source_smiles": "COc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)cc1S(=O)(=O)N1CCOCC1", "properties": {"plogp": {"source": 0.81, "target": 1.99, "change": 1.18}, "qed": {"source": 0.7, "target": 0.91, "change": 0.21}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.25, "target": 0.82, "change": 0.57}, "m... | bbbp+plogp+qed | COc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)cc1S(=O)(=O)N1CCOCC1 | COc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)cc1OC | {
"plogp": {
"source": 0.81,
"target": 1.99,
"change": 1.18
},
"qed": {
"source": 0.7,
"target": 0.91,
"change": 0.21
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.25,
"target": 0.82,
"change": 0.57
},
"mutagenicity": {
... | 5 | val | seen | COc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)cc1OC | bbbp+plogp+qed |
mumoinstruct:train:5ab70bf28157764a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)Nc1ccc(Sc2ccc(NC3=NCCN3)cc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> CC(C)c1ccc(Sc2ccc(NC3=NCCN3)cc2)cc1 </SMILES> | {"source_smiles": "CS(=O)(=O)Nc1ccc(Sc2ccc(NC3=NCCN3)cc2)cc1", "properties": {"plogp": {"source": 1.0, "target": 2.33, "change": 1.33}, "qed": {"source": 0.76, "target": 0.88, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.47, "target": 0.8, "change": 0.33}, "mutagenicity":... | bbbp+plogp+qed | CS(=O)(=O)Nc1ccc(Sc2ccc(NC3=NCCN3)cc2)cc1 | CC(C)c1ccc(Sc2ccc(NC3=NCCN3)cc2)cc1 | {
"plogp": {
"source": 1,
"target": 2.33,
"change": 1.33
},
"qed": {
"source": 0.76,
"target": 0.88,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.47,
"target": 0.8,
"change": 0.33
},
"mutagenicity": {
"so... | 2 | val | seen | CC(C)c1ccc(Sc2ccc(NC3=NCCN3)cc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:51b967aadca52228 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (pen... | <SMILES> Oc1ccc2c3c1OC1C(c4ccccc4)=CCC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -28.47, "target": -25.95, "change": 2.52}, "qed": {"source": 0.3, "target": 0.82, "change": 0.52}, "drd2": {"source": 0.04, "target": 0.93, "change": 0.89}, "bbbp": {"source": 0.... | bbbp+plogp+qed | CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1C(c4ccccc4)=CCC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -28.47,
"target": -25.95,
"change": 2.52
},
"qed": {
"source": 0.3,
"target": 0.82,
"change": 0.52
},
"drd2": {
"source": 0.04,
"target": 0.93,
"change": 0.89
},
"bbbp": {
"source": 0.64,
"target": 0.97,
"change": 0.33
},
"mutageni... | 1 | val | seen | Oc1ccc2c3c1OC1C(c4ccccc4)=CCC4(O)C(C2)N(CC2CC2)CCC314 | bbbp+plogp+qed |
mumoinstruct:train:2ddbc89e64fa276c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH2+]C1CCCC1CCN(C)CC[NH+](C)C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should onl... | <SMILES> CCCN(C)CCC1CCCC1[NH2+]C </SMILES> | {"source_smiles": "C[NH2+]C1CCCC1CCN(C)CC[NH+](C)C", "properties": {"plogp": {"source": -5.37, "target": -2.42, "change": 2.95}, "qed": {"source": 0.56, "target": 0.68, "change": 0.12}, "drd2": {"source": 0.02, "target": 0.05, "change": 0.03}, "bbbp": {"source": 0.65, "target": 0.88, "change": 0.23}, "mutagenicity": {"... | bbbp+plogp+qed | C[NH2+]C1CCCC1CCN(C)CC[NH+](C)C | CCCN(C)CCC1CCCC1[NH2+]C | {
"plogp": {
"source": -5.37,
"target": -2.42,
"change": 2.95
},
"qed": {
"source": 0.56,
"target": 0.68,
"change": 0.12
},
"drd2": {
"source": 0.02,
"target": 0.05,
"change": 0.03
},
"bbbp": {
"source": 0.65,
"target": 0.88,
"change": 0.23
},
"mutagenic... | 4 | val | seen | CCCN(C)CCC1CCCC1[NH2+]C | bbbp+plogp+qed |
mumoinstruct:train:9a110aa4616e5c95 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[N+](C)(C)CC(=O)Nc1ccc(S(N)(=O)=O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> CC(C)(C)CC(=O)Nc1ccc(S(N)(=O)=O)cc1 </SMILES> | {"source_smiles": "C[N+](C)(C)CC(=O)Nc1ccc(S(N)(=O)=O)cc1", "properties": {"plogp": {"source": -0.54, "target": 1.1, "change": 1.64}, "qed": {"source": 0.75, "target": 0.88, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.37, "target": 0.86, "change": 0.49}, "mutagenicity": ... | bbbp+plogp+qed | C[N+](C)(C)CC(=O)Nc1ccc(S(N)(=O)=O)cc1 | CC(C)(C)CC(=O)Nc1ccc(S(N)(=O)=O)cc1 | {
"plogp": {
"source": -0.54,
"target": 1.1,
"change": 1.64
},
"qed": {
"source": 0.75,
"target": 0.88,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.37,
"target": 0.86,
"change": 0.49
},
"mutagenicity": {
... | 4 | val | seen | CC(C)(C)CC(=O)Nc1ccc(S(N)(=O)=O)cc1 | bbbp+plogp+qed |
mumoinstruct:train:91ad24ecf85d4248 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)N1c2ccc(S(=O)(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc2CC1C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> CC(=O)N1c2ccc(S(=O)(=O)NCCc3ccccc3)cc2CC1C </SMILES> | {"source_smiles": "CC(=O)N1c2ccc(S(=O)(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc2CC1C", "properties": {"plogp": {"source": -0.37, "target": 0.84, "change": 1.21}, "qed": {"source": 0.7, "target": 0.89, "change": 0.19}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.66, "target": 0.94, "change": 0.28... | bbbp+plogp+qed | CC(=O)N1c2ccc(S(=O)(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc2CC1C | CC(=O)N1c2ccc(S(=O)(=O)NCCc3ccccc3)cc2CC1C | {
"plogp": {
"source": -0.37,
"target": 0.84,
"change": 1.21
},
"qed": {
"source": 0.7,
"target": 0.89,
"change": 0.19
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.66,
"target": 0.94,
"change": 0.28
},
"mutagenicity"... | 2 | val | seen | CC(=O)N1c2ccc(S(=O)(=O)NCCc3ccccc3)cc2CC1C | bbbp+plogp+qed |
mumoinstruct:train:301b819f75830226 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(N)C(O)C3)nc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(N)C3)nc21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(N)C(O)C3)nc21", "properties": {"plogp": {"source": -2.2, "target": -0.94, "change": 1.26}, "qed": {"source": 0.71, "target": 0.87, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.13, "target": 0.37, "change": 0.24}, "muta... | bbbp+plogp+qed | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(N)C(O)C3)nc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(N)C3)nc21 | {
"plogp": {
"source": -2.2,
"target": -0.94,
"change": 1.26
},
"qed": {
"source": 0.71,
"target": 0.87,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.13,
"target": 0.37,
"change": 0.24
},
"mutagenicity"... | 0 | val | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(N)C3)nc21 | bbbp+plogp+qed |
mumoinstruct:train:7984a879f80cc787 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1nn(C)cc1NC(=O)C(=O)N1CCN(C(CC)CO)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> CCc1nn(C)cc1NC(=O)C(=O)N1CCN(C2CCCC2)CC1 </SMILES> | {"source_smiles": "CCc1nn(C)cc1NC(=O)C(=O)N1CCN(C(CC)CO)CC1", "properties": {"plogp": {"source": -1.89, "target": -0.31, "change": 1.58}, "qed": {"source": 0.73, "target": 0.84, "change": 0.11}, "drd2": {"source": 0.02, "target": 0.01, "change": -0.01}, "bbbp": {"source": 0.73, "target": 0.97, "change": 0.24}, "mutagen... | bbbp+plogp+qed | CCc1nn(C)cc1NC(=O)C(=O)N1CCN(C(CC)CO)CC1 | CCc1nn(C)cc1NC(=O)C(=O)N1CCN(C2CCCC2)CC1 | {
"plogp": {
"source": -1.89,
"target": -0.31,
"change": 1.58
},
"qed": {
"source": 0.73,
"target": 0.84,
"change": 0.11
},
"drd2": {
"source": 0.02,
"target": 0.01,
"change": -0.01
},
"bbbp": {
"source": 0.73,
"target": 0.97,
"change": 0.24
},
"mutageni... | 0 | val | seen | CCc1nn(C)cc1NC(=O)C(=O)N1CCN(C2CCCC2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:b8a8cde6761398fc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OCCOc1cccc(CN2CCC(Nc3ccc4[nH]ncc4c3)C2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> Clc1cccc(CN2CCC(Nc3ccc4[nH]ncc4c3)C2)c1 </SMILES> | {"source_smiles": "OCCOc1cccc(CN2CCC(Nc3ccc4[nH]ncc4c3)C2)c1", "properties": {"plogp": {"source": 0.66, "target": 1.69, "change": 1.03}, "qed": {"source": 0.61, "target": 0.76, "change": 0.15}, "drd2": {"source": 0.4, "target": 0.66, "change": 0.26}, "bbbp": {"source": 0.77, "target": 0.98, "change": 0.21}, "mutagenici... | bbbp+plogp+qed | OCCOc1cccc(CN2CCC(Nc3ccc4[nH]ncc4c3)C2)c1 | Clc1cccc(CN2CCC(Nc3ccc4[nH]ncc4c3)C2)c1 | {
"plogp": {
"source": 0.66,
"target": 1.69,
"change": 1.03
},
"qed": {
"source": 0.61,
"target": 0.76,
"change": 0.15
},
"drd2": {
"source": 0.4,
"target": 0.66,
"change": 0.26
},
"bbbp": {
"source": 0.77,
"target": 0.98,
"change": 0.21
},
"mutagenicity... | 1 | val | seen | Clc1cccc(CN2CCC(Nc3ccc4[nH]ncc4c3)C2)c1 | bbbp+plogp+qed |
mumoinstruct:train:dd8620369f2b464c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c(c1)OC(C1=NCCN1)CO2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only co... | <SMILES> Clc1cc2c(cc1Cl)OC(C1=NCCN1)CO2 </SMILES> | {"source_smiles": "Oc1ccc2c(c1)OC(C1=NCCN1)CO2", "properties": {"plogp": {"source": -1.47, "target": -0.37, "change": 1.1}, "qed": {"source": 0.72, "target": 0.85, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.72, "target": 0.95, "change": 0.23}, "mutagenicity": {"source":... | bbbp+plogp+qed | Oc1ccc2c(c1)OC(C1=NCCN1)CO2 | Clc1cc2c(cc1Cl)OC(C1=NCCN1)CO2 | {
"plogp": {
"source": -1.47,
"target": -0.37,
"change": 1.1
},
"qed": {
"source": 0.72,
"target": 0.85,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.72,
"target": 0.95,
"change": 0.23
},
"mutagenicity": {
... | 4 | val | seen | Clc1cc2c(cc1Cl)OC(C1=NCCN1)CO2 | bbbp+plogp+qed |
mumoinstruct:train:121592a39a5b2e56 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OCc1ccc(OCC[NH+]2CCCC2)cn1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only con... | <SMILES> c1ccc(OCc2ccc(OCC[NH+]3CCCC3)cn2)cc1 </SMILES> | {"source_smiles": "OCc1ccc(OCC[NH+]2CCCC2)cn1", "properties": {"plogp": {"source": -2.9, "target": -0.58, "change": 2.32}, "qed": {"source": 0.72, "target": 0.85, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.07, "target": 0.36, "change": 0.29}, "mutagenicity": {"source"... | bbbp+plogp+qed | OCc1ccc(OCC[NH+]2CCCC2)cn1 | c1ccc(OCc2ccc(OCC[NH+]3CCCC3)cn2)cc1 | {
"plogp": {
"source": -2.9,
"target": -0.58,
"change": 2.32
},
"qed": {
"source": 0.72,
"target": 0.85,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.07,
"target": 0.36,
"change": 0.29
},
"mutagenicity"... | 5 | val | seen | c1ccc(OCc2ccc(OCC[NH+]3CCCC3)cn2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:269fd743c1be9dca | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCCS(=O)(=O)CC(=O)NC1CCC([NH+](C)C)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> CCCS(=O)(=O)CC(=O)NC1CCCC1 </SMILES> | {"source_smiles": "CCCS(=O)(=O)CC(=O)NC1CCC([NH+](C)C)C1", "properties": {"plogp": {"source": -3.83, "target": 0.1, "change": 3.93}, "qed": {"source": 0.65, "target": 0.77, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.45, "target": 0.96, "change": 0.51}, "mutagenicity": {... | bbbp+plogp+qed | CCCS(=O)(=O)CC(=O)NC1CCC([NH+](C)C)C1 | CCCS(=O)(=O)CC(=O)NC1CCCC1 | {
"plogp": {
"source": -3.83,
"target": 0.1,
"change": 3.93
},
"qed": {
"source": 0.65,
"target": 0.77,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.45,
"target": 0.96,
"change": 0.51
},
"mutagenicity": {
... | 5 | val | seen | CCCS(=O)(=O)CC(=O)NC1CCCC1 | bbbp+plogp+qed |
mumoinstruct:train:6b201af2ebd20ba9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOC(=O)c1cnc(-c2cc(S(N)(=O)=O)ccc2OCC)[nH]c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CCOC(=O)c1cnc(-c2ccccc2OCC)[nH]c1=O </SMILES> | {"source_smiles": "CCOC(=O)c1cnc(-c2cc(S(N)(=O)=O)ccc2OCC)[nH]c1=O", "properties": {"plogp": {"source": -0.23, "target": 1.02, "change": 1.25}, "qed": {"source": 0.71, "target": 0.85, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.53, "target": 0.88, "change": 0.35}, "mutag... | bbbp+plogp+qed | CCOC(=O)c1cnc(-c2cc(S(N)(=O)=O)ccc2OCC)[nH]c1=O | CCOC(=O)c1cnc(-c2ccccc2OCC)[nH]c1=O | {
"plogp": {
"source": -0.23,
"target": 1.02,
"change": 1.25
},
"qed": {
"source": 0.71,
"target": 0.85,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.53,
"target": 0.88,
"change": 0.35
},
"mutagenicity": {
... | 5 | val | seen | CCOC(=O)c1cnc(-c2ccccc2OCC)[nH]c1=O | bbbp+plogp+qed |
mumoinstruct:train:b6604e86166eb87b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)N1CCc2cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)ccc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> Cc1ccc(NC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)c(C)c1 </SMILES> | {"source_smiles": "CS(=O)(=O)N1CCc2cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)ccc21", "properties": {"plogp": {"source": 0.25, "target": 1.74, "change": 1.49}, "qed": {"source": 0.8, "target": 0.93, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.67, "target": 0.95, "change": 0.28}, "mut... | bbbp+plogp+qed | CS(=O)(=O)N1CCc2cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)ccc21 | Cc1ccc(NC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)c(C)c1 | {
"plogp": {
"source": 0.25,
"target": 1.74,
"change": 1.49
},
"qed": {
"source": 0.8,
"target": 0.93,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.67,
"target": 0.95,
"change": 0.28
},
"mutagenicity": {
... | 4 | val | seen | Cc1ccc(NC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)c(C)c1 | bbbp+plogp+qed |
mumoinstruct:train:6a76a3e0e3777aff | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNC(=O)c1ccc(CNC(=O)NCC(C)(C)[NH+](C)C)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> CNC(=O)c1ccc(CNC(=O)NCC(C)C)cc1 </SMILES> | {"source_smiles": "CNC(=O)c1ccc(CNC(=O)NCC(C)(C)[NH+](C)C)cc1", "properties": {"plogp": {"source": -1.5, "target": 1.07, "change": 2.57}, "qed": {"source": 0.59, "target": 0.75, "change": 0.16}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.34, "target": 0.94, "change": 0.6}, "mutagenic... | bbbp+plogp+qed | CNC(=O)c1ccc(CNC(=O)NCC(C)(C)[NH+](C)C)cc1 | CNC(=O)c1ccc(CNC(=O)NCC(C)C)cc1 | {
"plogp": {
"source": -1.5,
"target": 1.07,
"change": 2.57
},
"qed": {
"source": 0.59,
"target": 0.75,
"change": 0.16
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.34,
"target": 0.94,
"change": 0.6
},
"mutagenicity":... | 2 | val | seen | CNC(=O)c1ccc(CNC(=O)NCC(C)C)cc1 | bbbp+plogp+qed |
mumoinstruct:train:53943428a500f0cf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(C)n(-c2ccc(CNC(=O)C[NH+](C)C(C)C)cn2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> Cc1cc(C)n(-c2ccc(CNC(=O)CC3CCC3)cn2)n1 </SMILES> | {"source_smiles": "Cc1cc(C)n(-c2ccc(CNC(=O)C[NH+](C)C(C)C)cn2)n1", "properties": {"plogp": {"source": -1.88, "target": 1.36, "change": 3.24}, "qed": {"source": 0.81, "target": 0.92, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.44, "target": 0.96, "change": 0.52}, "mutagen... | bbbp+plogp+qed | Cc1cc(C)n(-c2ccc(CNC(=O)C[NH+](C)C(C)C)cn2)n1 | Cc1cc(C)n(-c2ccc(CNC(=O)CC3CCC3)cn2)n1 | {
"plogp": {
"source": -1.88,
"target": 1.36,
"change": 3.24
},
"qed": {
"source": 0.81,
"target": 0.92,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.44,
"target": 0.96,
"change": 0.52
},
"mutagenicity": {
... | 2 | val | seen | Cc1cc(C)n(-c2ccc(CNC(=O)CC3CCC3)cn2)n1 | bbbp+plogp+qed |
mumoinstruct:train:ab5dc6efc53f6651 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1c(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)nnc1-c1ccncc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> Cc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2C)cc1C </SMILES> | {"source_smiles": "Cn1c(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)nnc1-c1ccncc1", "properties": {"plogp": {"source": 0.51, "target": 1.9, "change": 1.39}, "qed": {"source": 0.45, "target": 0.71, "change": 0.26}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.43, "target": 0.87, "change": 0.44}, "muta... | bbbp+plogp+qed | Cn1c(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)nnc1-c1ccncc1 | Cc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2C)cc1C | {
"plogp": {
"source": 0.51,
"target": 1.9,
"change": 1.39
},
"qed": {
"source": 0.45,
"target": 0.71,
"change": 0.26
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.43,
"target": 0.87,
"change": 0.44
},
"mutagenicity": {
... | 1 | val | seen | Cc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2C)cc1C | bbbp+plogp+qed |
mumoinstruct:train:b0d0ea98e1fe7274 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCN1CC[NH+](CC(C)CNC(=O)NC2c3ccccc3CC2O)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> CCOC(=O)CC(C)CNC(=O)NC1c2ccccc2CC1O </SMILES> | {"source_smiles": "CCN1CC[NH+](CC(C)CNC(=O)NC2c3ccccc3CC2O)CC1", "properties": {"plogp": {"source": -3.35, "target": -0.74, "change": 2.61}, "qed": {"source": 0.57, "target": 0.69, "change": 0.12}, "drd2": {"source": 0.03, "target": 0.0, "change": -0.03}, "bbbp": {"source": 0.52, "target": 0.94, "change": 0.42}, "mutag... | bbbp+plogp+qed | CCN1CC[NH+](CC(C)CNC(=O)NC2c3ccccc3CC2O)CC1 | CCOC(=O)CC(C)CNC(=O)NC1c2ccccc2CC1O | {
"plogp": {
"source": -3.35,
"target": -0.74,
"change": 2.61
},
"qed": {
"source": 0.57,
"target": 0.69,
"change": 0.12
},
"drd2": {
"source": 0.03,
"target": 0,
"change": -0.03
},
"bbbp": {
"source": 0.52,
"target": 0.94,
"change": 0.42
},
"mutagenicit... | 0 | val | seen | CCOC(=O)CC(C)CNC(=O)NC1c2ccccc2CC1O | bbbp+plogp+qed |
mumoinstruct:train:c2c38ceb9b660b0c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(NC(=O)C[NH+]2CCN(C(=O)c3ccccc3F)CC2)n(C2CCS(=O)(=O)C2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> Cc1cc(NC(=O)Cc2ccccc2)n(C2CCS(=O)(=O)C2)n1 </SMILES> | {"source_smiles": "Cc1cc(NC(=O)C[NH+]2CCN(C(=O)c3ccccc3F)CC2)n(C2CCS(=O)(=O)C2)n1", "properties": {"plogp": {"source": -2.83, "target": 0.09, "change": 2.92}, "qed": {"source": 0.63, "target": 0.92, "change": 0.29}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.28, "target": 0.94, "change"... | bbbp+plogp+qed | Cc1cc(NC(=O)C[NH+]2CCN(C(=O)c3ccccc3F)CC2)n(C2CCS(=O)(=O)C2)n1 | Cc1cc(NC(=O)Cc2ccccc2)n(C2CCS(=O)(=O)C2)n1 | {
"plogp": {
"source": -2.83,
"target": 0.09,
"change": 2.92
},
"qed": {
"source": 0.63,
"target": 0.92,
"change": 0.29
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.28,
"target": 0.94,
"change": 0.66
},
"mutagenicity": {
... | 1 | val | seen | Cc1cc(NC(=O)Cc2ccccc2)n(C2CCS(=O)(=O)C2)n1 | bbbp+plogp+qed |
mumoinstruct:train:4b9b20bbd723be2a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)CC(NC(=O)c1ccncc1)C(=O)NC1CCN(Cc2ccc(OCCCN(C)C)cc2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase Q... | <SMILES> CN(C)CCCOc1ccc(CN2CCC(NC(=O)c3ccc(Br)cc3)C2)cc1 </SMILES> | {"source_smiles": "CC(C)CC(NC(=O)c1ccncc1)C(=O)NC1CCN(Cc2ccc(OCCCN(C)C)cc2)C1", "properties": {"plogp": {"source": 0.49, "target": 1.81, "change": 1.32}, "qed": {"source": 0.42, "target": 0.58, "change": 0.16}, "drd2": {"source": 0.08, "target": 0.94, "change": 0.86}, "bbbp": {"source": 0.36, "target": 0.82, "change": ... | bbbp+plogp+qed | CC(C)CC(NC(=O)c1ccncc1)C(=O)NC1CCN(Cc2ccc(OCCCN(C)C)cc2)C1 | CN(C)CCCOc1ccc(CN2CCC(NC(=O)c3ccc(Br)cc3)C2)cc1 | {
"plogp": {
"source": 0.49,
"target": 1.81,
"change": 1.32
},
"qed": {
"source": 0.42,
"target": 0.58,
"change": 0.16
},
"drd2": {
"source": 0.08,
"target": 0.94,
"change": 0.86
},
"bbbp": {
"source": 0.36,
"target": 0.82,
"change": 0.46
},
"mutagenicit... | 0 | val | seen | CN(C)CCCOc1ccc(CN2CCC(NC(=O)c3ccc(Br)cc3)C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:739422d7656f074c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CCC(OCC(O)CO)C(C)(C)C12Cc1cc(C(=O)O)ccc1O2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> C=CCOC1CCC(C)C2(Cc3cc(C(=O)O)ccc3O2)C1(C)C </SMILES> | {"source_smiles": "CC1CCC(OCC(O)CO)C(C)(C)C12Cc1cc(C(=O)O)ccc1O2", "properties": {"plogp": {"source": -1.71, "target": -0.28, "change": 1.43}, "qed": {"source": 0.74, "target": 0.85, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.54, "target": 0.75, "change": 0.21}, "mutage... | bbbp+plogp+qed | CC1CCC(OCC(O)CO)C(C)(C)C12Cc1cc(C(=O)O)ccc1O2 | C=CCOC1CCC(C)C2(Cc3cc(C(=O)O)ccc3O2)C1(C)C | {
"plogp": {
"source": -1.71,
"target": -0.28,
"change": 1.43
},
"qed": {
"source": 0.74,
"target": 0.85,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.54,
"target": 0.75,
"change": 0.21
},
"mutagenicity": {
... | 0 | val | seen | C=CCOC1CCC(C)C2(Cc3cc(C(=O)O)ccc3O2)C1(C)C | bbbp+plogp+qed |
mumoinstruct:train:5caaf14c60c4b083 | 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 Penalized octanol-water partition coefficient... | <SMILES> Cc1c(CC(C)C)[nH]c2c1CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 </SMILES> | {"source_smiles": "N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -29.18, "target": -19.21, "change": 9.97}, "qed": {"source": 0.16, "target": 0.68, "change": 0.52}, "drd2": {"source": 0.03, "target": 0.55, "change": 0.52}, "bbbp": {"sourc... | bbbp+plogp+qed | N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Cc1c(CC(C)C)[nH]c2c1CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | {
"plogp": {
"source": -29.18,
"target": -19.21,
"change": 9.97
},
"qed": {
"source": 0.16,
"target": 0.68,
"change": 0.52
},
"drd2": {
"source": 0.03,
"target": 0.55,
"change": 0.52
},
"bbbp": {
"source": 0.3,
"target": 0.97,
"change": 0.67
},
"mutageni... | 1 | val | seen | Cc1c(CC(C)C)[nH]c2c1CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | bbbp+plogp+qed |
mumoinstruct:train:0bca96c4861a3bc1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)CCOc1ccc(CNC(=O)C2COc3ccc(F)cc3C2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> COc1ccc2c(c1)CC(C(=O)NCc1ccc(F)cc1)CO2 </SMILES> | {"source_smiles": "C[NH+](C)CCOc1ccc(CNC(=O)C2COc3ccc(F)cc3C2)cc1", "properties": {"plogp": {"source": -1.01, "target": 1.16, "change": 2.17}, "qed": {"source": 0.77, "target": 0.94, "change": 0.17}, "drd2": {"source": 0.02, "target": 0.0, "change": -0.02}, "bbbp": {"source": 0.5, "target": 0.96, "change": 0.46}, "muta... | bbbp+plogp+qed | C[NH+](C)CCOc1ccc(CNC(=O)C2COc3ccc(F)cc3C2)cc1 | COc1ccc2c(c1)CC(C(=O)NCc1ccc(F)cc1)CO2 | {
"plogp": {
"source": -1.01,
"target": 1.16,
"change": 2.17
},
"qed": {
"source": 0.77,
"target": 0.94,
"change": 0.17
},
"drd2": {
"source": 0.02,
"target": 0,
"change": -0.02
},
"bbbp": {
"source": 0.5,
"target": 0.96,
"change": 0.46
},
"mutagenicity"... | 0 | val | seen | COc1ccc2c(c1)CC(C(=O)NCc1ccc(F)cc1)CO2 | bbbp+plogp+qed |
mumoinstruct:train:3cd22dd802aad550 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Nc1ccc(C(O)CNCCc2ccccc2)cc1O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only c... | <SMILES> OC(CNCCc1ccccc1)c1ccccc1 </SMILES> | {"source_smiles": "Nc1ccc(C(O)CNCCc2ccccc2)cc1O", "properties": {"plogp": {"source": 0.47, "target": 1.51, "change": 1.04}, "qed": {"source": 0.37, "target": 0.76, "change": 0.39}, "drd2": {"source": 0.77, "target": 0.03, "change": -0.74}, "bbbp": {"source": 0.26, "target": 0.73, "change": 0.47}, "mutagenicity": {"sour... | bbbp+plogp+qed | Nc1ccc(C(O)CNCCc2ccccc2)cc1O | OC(CNCCc1ccccc1)c1ccccc1 | {
"plogp": {
"source": 0.47,
"target": 1.51,
"change": 1.04
},
"qed": {
"source": 0.37,
"target": 0.76,
"change": 0.39
},
"drd2": {
"source": 0.77,
"target": 0.03,
"change": -0.74
},
"bbbp": {
"source": 0.26,
"target": 0.73,
"change": 0.47
},
"mutagenici... | 0 | val | seen | OC(CNCCc1ccccc1)c1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:9131e23666395cfb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)C(=O)Nc1cccnc1C(=O)Nc1nccs1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should o... | <SMILES> CCC(=O)Nc1cccnc1C(=O)Nc1nccs1 </SMILES> | {"source_smiles": "O=C(O)C(=O)Nc1cccnc1C(=O)Nc1nccs1", "properties": {"plogp": {"source": -0.07, "target": 1.02, "change": 1.09}, "qed": {"source": 0.72, "target": 0.9, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.47, "target": 0.85, "change": 0.38}, "mutagenicity": {"sou... | bbbp+plogp+qed | O=C(O)C(=O)Nc1cccnc1C(=O)Nc1nccs1 | CCC(=O)Nc1cccnc1C(=O)Nc1nccs1 | {
"plogp": {
"source": -0.07,
"target": 1.02,
"change": 1.09
},
"qed": {
"source": 0.72,
"target": 0.9,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.47,
"target": 0.85,
"change": 0.38
},
"mutagenicity": {
... | 1 | val | seen | CCC(=O)Nc1cccnc1C(=O)Nc1nccs1 | bbbp+plogp+qed |
mumoinstruct:train:0c0d4ba9c66e8c1a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NC(C)c1ccc(OC2CCN(c3ncnc(N4CCC(C)(O)C4)c3F)C2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> CC(=O)NC(C)c1ccc(OC2CCN(c3ncnc(C4CC4)c3F)C2)cc1 </SMILES> | {"source_smiles": "CC(=O)NC(C)c1ccc(OC2CCN(c3ncnc(N4CCC(C)(O)C4)c3F)C2)cc1", "properties": {"plogp": {"source": -0.66, "target": 0.48, "change": 1.14}, "qed": {"source": 0.71, "target": 0.83, "change": 0.12}, "drd2": {"source": 0.02, "target": 0.0, "change": -0.02}, "bbbp": {"source": 0.47, "target": 0.95, "change": 0.... | bbbp+plogp+qed | CC(=O)NC(C)c1ccc(OC2CCN(c3ncnc(N4CCC(C)(O)C4)c3F)C2)cc1 | CC(=O)NC(C)c1ccc(OC2CCN(c3ncnc(C4CC4)c3F)C2)cc1 | {
"plogp": {
"source": -0.66,
"target": 0.48,
"change": 1.14
},
"qed": {
"source": 0.71,
"target": 0.83,
"change": 0.12
},
"drd2": {
"source": 0.02,
"target": 0,
"change": -0.02
},
"bbbp": {
"source": 0.47,
"target": 0.95,
"change": 0.48
},
"mutagenicity... | 5 | val | seen | CC(=O)NC(C)c1ccc(OC2CCN(c3ncnc(C4CC4)c3F)C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:4d1bdb4e848a823a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(c2cc3c(c(N)c2N)c(=O)c(C(=O)O)cn3C2CC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 </SMILES> | {"source_smiles": "CN1CCN(c2cc3c(c(N)c2N)c(=O)c(C(=O)O)cn3C2CC2)CC1", "properties": {"plogp": {"source": -0.48, "target": 0.63, "change": 1.11}, "qed": {"source": 0.7, "target": 0.92, "change": 0.22}, "drd2": {"source": 0.17, "target": 0.14, "change": -0.03}, "bbbp": {"source": 0.25, "target": 0.46, "change": 0.21}, "m... | bbbp+plogp+qed | CN1CCN(c2cc3c(c(N)c2N)c(=O)c(C(=O)O)cn3C2CC2)CC1 | CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | {
"plogp": {
"source": -0.48,
"target": 0.63,
"change": 1.11
},
"qed": {
"source": 0.7,
"target": 0.92,
"change": 0.22
},
"drd2": {
"source": 0.17,
"target": 0.14,
"change": -0.03
},
"bbbp": {
"source": 0.25,
"target": 0.46,
"change": 0.21
},
"mutagenici... | 1 | val | seen | CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:18baa1ff8427ba77 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(NC(=O)C1CCCO1)c1nc2ccccc2n1CC(=O)NCC1CCCO1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CCCc1nc2ccccc2n1CC(=O)NCC1CCCO1 </SMILES> | {"source_smiles": "CC(NC(=O)C1CCCO1)c1nc2ccccc2n1CC(=O)NCC1CCCO1", "properties": {"plogp": {"source": -0.69, "target": 0.69, "change": 1.38}, "qed": {"source": 0.74, "target": 0.89, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.73, "target": 0.98, "change": 0.25}, "mutagen... | bbbp+plogp+qed | CC(NC(=O)C1CCCO1)c1nc2ccccc2n1CC(=O)NCC1CCCO1 | CCCc1nc2ccccc2n1CC(=O)NCC1CCCO1 | {
"plogp": {
"source": -0.69,
"target": 0.69,
"change": 1.38
},
"qed": {
"source": 0.74,
"target": 0.89,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.73,
"target": 0.98,
"change": 0.25
},
"mutagenicity": {
... | 5 | val | seen | CCCc1nc2ccccc2n1CC(=O)NCC1CCCO1 | bbbp+plogp+qed |
mumoinstruct:train:d6efda57b2c2dce2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)CN(CC[NH+](C)C)C(=O)Nc1cc(F)cc(S(N)(=O)=O)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> CCCN(CC(C)C)C(=O)Nc1cc(F)cc(S(N)(=O)=O)c1 </SMILES> | {"source_smiles": "CC(C)CN(CC[NH+](C)C)C(=O)Nc1cc(F)cc(S(N)(=O)=O)c1", "properties": {"plogp": {"source": -1.72, "target": 1.04, "change": 2.76}, "qed": {"source": 0.64, "target": 0.84, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.24, "target": 0.85, "change": 0.61}, "muta... | bbbp+plogp+qed | CC(C)CN(CC[NH+](C)C)C(=O)Nc1cc(F)cc(S(N)(=O)=O)c1 | CCCN(CC(C)C)C(=O)Nc1cc(F)cc(S(N)(=O)=O)c1 | {
"plogp": {
"source": -1.72,
"target": 1.04,
"change": 2.76
},
"qed": {
"source": 0.64,
"target": 0.84,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.24,
"target": 0.85,
"change": 0.61
},
"mutagenicity": {
... | 5 | val | seen | CCCN(CC(C)C)C(=O)Nc1cc(F)cc(S(N)(=O)=O)c1 | bbbp+plogp+qed |
mumoinstruct:train:66faf033a2d846eb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCC(C)(C)[NH+]3CCCCC3)CC2)c(C)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase ... | <SMILES> Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCC(C)C)CC2)c(C)c1 </SMILES> | {"source_smiles": "Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCC(C)(C)[NH+]3CCCCC3)CC2)c(C)c1", "properties": {"plogp": {"source": -0.66, "target": 1.42, "change": 2.08}, "qed": {"source": 0.71, "target": 0.89, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.3, "target": 0.94, "change": 0.... | bbbp+plogp+qed | Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCC(C)(C)[NH+]3CCCCC3)CC2)c(C)c1 | Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCC(C)C)CC2)c(C)c1 | {
"plogp": {
"source": -0.66,
"target": 1.42,
"change": 2.08
},
"qed": {
"source": 0.71,
"target": 0.89,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.3,
"target": 0.94,
"change": 0.64
},
"mutagenicity": {
... | 4 | val | seen | Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCC(C)C)CC2)c(C)c1 | bbbp+plogp+qed |
mumoinstruct:train:42e6b9e34d1c2889 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOC(=O)c1sc(Nc2c(Cl)cc(S(N)(=O)=O)cc2Cl)nc1C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CCOC(=O)c1sc(Nc2ccccc2Cl)nc1C </SMILES> | {"source_smiles": "CCOC(=O)c1sc(Nc2c(Cl)cc(S(N)(=O)=O)cc2Cl)nc1C", "properties": {"plogp": {"source": 1.51, "target": 2.57, "change": 1.06}, "qed": {"source": 0.73, "target": 0.87, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.67, "target": 0.96, "change": 0.29}, "mutageni... | bbbp+plogp+qed | CCOC(=O)c1sc(Nc2c(Cl)cc(S(N)(=O)=O)cc2Cl)nc1C | CCOC(=O)c1sc(Nc2ccccc2Cl)nc1C | {
"plogp": {
"source": 1.51,
"target": 2.57,
"change": 1.06
},
"qed": {
"source": 0.73,
"target": 0.87,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.67,
"target": 0.96,
"change": 0.29
},
"mutagenicity": {
... | 2 | val | seen | CCOC(=O)c1sc(Nc2ccccc2Cl)nc1C | bbbp+plogp+qed |
mumoinstruct:train:9b54851037506187 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1n[nH]c(C)c1NC(=O)C[NH+]1CCC(N2CCOC(C)C2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> CC1CN(C2CC[NH+](CC(=O)Nc3ccccc3)CC2)CCO1 </SMILES> | {"source_smiles": "Cc1n[nH]c(C)c1NC(=O)C[NH+]1CCC(N2CCOC(C)C2)CC1", "properties": {"plogp": {"source": -3.19, "target": -2.16, "change": 1.03}, "qed": {"source": 0.71, "target": 0.84, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.71, "target": 0.96, "change": 0.25}, "mut... | bbbp+plogp+qed | Cc1n[nH]c(C)c1NC(=O)C[NH+]1CCC(N2CCOC(C)C2)CC1 | CC1CN(C2CC[NH+](CC(=O)Nc3ccccc3)CC2)CCO1 | {
"plogp": {
"source": -3.19,
"target": -2.16,
"change": 1.03
},
"qed": {
"source": 0.71,
"target": 0.84,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.71,
"target": 0.96,
"change": 0.25
},
"mutagenicity... | 5 | val | seen | CC1CN(C2CC[NH+](CC(=O)Nc3ccccc3)CC2)CCO1 | bbbp+plogp+qed |
mumoinstruct:train:adac243db6c47a33 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNC1(C(=O)[O-])CCC([NH+](CC2CC2)CC2CC2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> O=C([O-])C1(Nc2ccccc2)CCC([NH+](CC2CC2)CC2CC2)C1 </SMILES> | {"source_smiles": "CNC1(C(=O)[O-])CCC([NH+](CC2CC2)CC2CC2)C1", "properties": {"plogp": {"source": -4.9, "target": -2.79, "change": 2.11}, "qed": {"source": 0.62, "target": 0.74, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.02, "change": 0.01}, "bbbp": {"source": 0.15, "target": 0.53, "change": 0.38}, "mutageni... | bbbp+plogp+qed | CNC1(C(=O)[O-])CCC([NH+](CC2CC2)CC2CC2)C1 | O=C([O-])C1(Nc2ccccc2)CCC([NH+](CC2CC2)CC2CC2)C1 | {
"plogp": {
"source": -4.9,
"target": -2.79,
"change": 2.11
},
"qed": {
"source": 0.62,
"target": 0.74,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0.02,
"change": 0.01
},
"bbbp": {
"source": 0.15,
"target": 0.53,
"change": 0.38
},
"mutagenici... | 1 | val | seen | O=C([O-])C1(Nc2ccccc2)CCC([NH+](CC2CC2)CC2CC2)C1 | bbbp+plogp+qed |
mumoinstruct:train:240a8704fd2d7be1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CC1OC(CO)C(O)C(O)C1O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and ... | <SMILES> O=C(CNC(=O)c1ccncc1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "O=C(CC1OC(CO)C(O)C(O)C1O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -23.42, "target": -20.79, "change": 2.63}, "qed": {"source": 0.23, "target": 0.47, "change": 0.24}, "drd2": {"source": 0.03, "target": 0.24, "change": 0.21}, "bbbp": {"source": 0.32, "target": 0.... | bbbp+plogp+qed | O=C(CC1OC(CO)C(O)C(O)C1O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | O=C(CNC(=O)c1ccncc1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -23.42,
"target": -20.79,
"change": 2.63
},
"qed": {
"source": 0.23,
"target": 0.47,
"change": 0.24
},
"drd2": {
"source": 0.03,
"target": 0.24,
"change": 0.21
},
"bbbp": {
"source": 0.32,
"target": 0.61,
"change": 0.29
},
"mutagen... | 0 | val | seen | O=C(CNC(=O)c1ccncc1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | bbbp+plogp+qed |
mumoinstruct:train:9e037a5b01010ab2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(CO)NC(=O)C(=O)Nc1nc(-c2cccs2)cs1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should... | <SMILES> CC(=O)Nc1nc(-c2cccs2)cs1 </SMILES> | {"source_smiles": "CC(CO)NC(=O)C(=O)Nc1nc(-c2cccs2)cs1", "properties": {"plogp": {"source": -0.33, "target": 1.62, "change": 1.95}, "qed": {"source": 0.74, "target": 0.85, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.68, "target": 0.95, "change": 0.27}, "mutagenicity": {"... | bbbp+plogp+qed | CC(CO)NC(=O)C(=O)Nc1nc(-c2cccs2)cs1 | CC(=O)Nc1nc(-c2cccs2)cs1 | {
"plogp": {
"source": -0.33,
"target": 1.62,
"change": 1.95
},
"qed": {
"source": 0.74,
"target": 0.85,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.68,
"target": 0.95,
"change": 0.27
},
"mutagenicity": {
... | 4 | val | seen | CC(=O)Nc1nc(-c2cccs2)cs1 | bbbp+plogp+qed |
mumoinstruct:train:33185fc5884e97ff | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccccc1N1CCN(CC(O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> COc1ccccc1N1CCN(CC(O)COc2ccc3c(c2)CCC3)CC1 </SMILES> | {"source_smiles": "COc1ccccc1N1CCN(CC(O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1", "properties": {"plogp": {"source": -0.19, "target": 0.99, "change": 1.18}, "qed": {"source": 0.56, "target": 0.8, "change": 0.24}, "drd2": {"source": 0.11, "target": 0.83, "change": 0.72}, "bbbp": {"source": 0.43, "target": 0.97, "change": 0.54... | bbbp+plogp+qed | COc1ccccc1N1CCN(CC(O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1 | COc1ccccc1N1CCN(CC(O)COc2ccc3c(c2)CCC3)CC1 | {
"plogp": {
"source": -0.19,
"target": 0.99,
"change": 1.18
},
"qed": {
"source": 0.56,
"target": 0.8,
"change": 0.24
},
"drd2": {
"source": 0.11,
"target": 0.83,
"change": 0.72
},
"bbbp": {
"source": 0.43,
"target": 0.97,
"change": 0.54
},
"mutagenicit... | 2 | val | seen | COc1ccccc1N1CCN(CC(O)COc2ccc3c(c2)CCC3)CC1 | bbbp+plogp+qed |
mumoinstruct:train:5a0de19166472dae | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(CO)NCC(=O)N1C(C#N)CCC1C#N </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should onl... | <SMILES> CC(C)(C)CC(C)(C)NCC(=O)N1C(C#N)CCC1C#N </SMILES> | {"source_smiles": "CC(C)(CO)NCC(=O)N1C(C#N)CCC1C#N", "properties": {"plogp": {"source": -2.76, "target": -0.97, "change": 1.79}, "qed": {"source": 0.72, "target": 0.86, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.27, "target": 0.9, "change": 0.63}, "mutagenicity": {"sour... | bbbp+plogp+qed | CC(C)(CO)NCC(=O)N1C(C#N)CCC1C#N | CC(C)(C)CC(C)(C)NCC(=O)N1C(C#N)CCC1C#N | {
"plogp": {
"source": -2.76,
"target": -0.97,
"change": 1.79
},
"qed": {
"source": 0.72,
"target": 0.86,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.27,
"target": 0.9,
"change": 0.63
},
"mutagenicity": {
... | 2 | val | seen | CC(C)(C)CC(C)(C)NCC(=O)N1C(C#N)CCC1C#N | bbbp+plogp+qed |
mumoinstruct:train:425ba9b1a5fb3869 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1(C)CC(NS(=O)(=O)c2ccc(S(N)(=O)=O)cc2)CC(C)(C)N1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> Cc1ccc(S(=O)(=O)NC2CC(C)(C)NC(C)(C)C2)cc1 </SMILES> | {"source_smiles": "CC1(C)CC(NS(=O)(=O)c2ccc(S(N)(=O)=O)cc2)CC(C)(C)N1", "properties": {"plogp": {"source": -0.21, "target": 1.13, "change": 1.34}, "qed": {"source": 0.72, "target": 0.9, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.5, "target": 0.9, "change": 0.4}, "mutage... | bbbp+plogp+qed | CC1(C)CC(NS(=O)(=O)c2ccc(S(N)(=O)=O)cc2)CC(C)(C)N1 | Cc1ccc(S(=O)(=O)NC2CC(C)(C)NC(C)(C)C2)cc1 | {
"plogp": {
"source": -0.21,
"target": 1.13,
"change": 1.34
},
"qed": {
"source": 0.72,
"target": 0.9,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.5,
"target": 0.9,
"change": 0.4
},
"mutagenicity": {
"s... | 5 | val | seen | Cc1ccc(S(=O)(=O)NC2CC(C)(C)NC(C)(C)C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:dbf54087a95416f3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1nnc2n1CCCC2NC(=O)NCc1ccccc1C[NH+](C)C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> Cc1nnc2n1CCCC2NC(=O)NCc1ccccc1C(C)(C)C </SMILES> | {"source_smiles": "Cc1nnc2n1CCCC2NC(=O)NCc1ccccc1C[NH+](C)C", "properties": {"plogp": {"source": -1.93, "target": 0.79, "change": 2.72}, "qed": {"source": 0.74, "target": 0.9, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.46, "target": 0.95, "change": 0.49}, "mutagenicity"... | bbbp+plogp+qed | Cc1nnc2n1CCCC2NC(=O)NCc1ccccc1C[NH+](C)C | Cc1nnc2n1CCCC2NC(=O)NCc1ccccc1C(C)(C)C | {
"plogp": {
"source": -1.93,
"target": 0.79,
"change": 2.72
},
"qed": {
"source": 0.74,
"target": 0.9,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.46,
"target": 0.95,
"change": 0.49
},
"mutagenicity": {
... | 5 | val | seen | Cc1nnc2n1CCCC2NC(=O)NCc1ccccc1C(C)(C)C | bbbp+plogp+qed |
mumoinstruct:train:f5864170cfcb7b28 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCN(CC(=O)NC1CCS(=O)(=O)C1)S(=O)(=O)c1cc(Cl)ccc1Cl </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> CCN(CC(=O)NC1CC1)S(=O)(=O)c1cc(Cl)ccc1Cl </SMILES> | {"source_smiles": "CCN(CC(=O)NC1CCS(=O)(=O)C1)S(=O)(=O)c1cc(Cl)ccc1Cl", "properties": {"plogp": {"source": -0.4, "target": 1.18, "change": 1.58}, "qed": {"source": 0.74, "target": 0.86, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.69, "target": 0.9, "change": 0.21}, "muta... | bbbp+plogp+qed | CCN(CC(=O)NC1CCS(=O)(=O)C1)S(=O)(=O)c1cc(Cl)ccc1Cl | CCN(CC(=O)NC1CC1)S(=O)(=O)c1cc(Cl)ccc1Cl | {
"plogp": {
"source": -0.4,
"target": 1.18,
"change": 1.58
},
"qed": {
"source": 0.74,
"target": 0.86,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.69,
"target": 0.9,
"change": 0.21
},
"mutagenicity": {
... | 5 | val | seen | CCN(CC(=O)NC1CC1)S(=O)(=O)c1cc(Cl)ccc1Cl | bbbp+plogp+qed |
mumoinstruct:train:8c4a6c9ea9daa8d4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(N4C(C)COCC4C)n3)C2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> CCc1cccc(N2CCC(Oc3ccc(C(C)NC(C)=O)cc3)C2)n1 </SMILES> | {"source_smiles": "CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(N4C(C)COCC4C)n3)C2)cc1", "properties": {"plogp": {"source": -0.41, "target": 0.98, "change": 1.39}, "qed": {"source": 0.74, "target": 0.86, "change": 0.12}, "drd2": {"source": 0.02, "target": 0.0, "change": -0.02}, "bbbp": {"source": 0.48, "target": 0.86, "change": 0.38... | bbbp+plogp+qed | CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(N4C(C)COCC4C)n3)C2)cc1 | CCc1cccc(N2CCC(Oc3ccc(C(C)NC(C)=O)cc3)C2)n1 | {
"plogp": {
"source": -0.41,
"target": 0.98,
"change": 1.39
},
"qed": {
"source": 0.74,
"target": 0.86,
"change": 0.12
},
"drd2": {
"source": 0.02,
"target": 0,
"change": -0.02
},
"bbbp": {
"source": 0.48,
"target": 0.86,
"change": 0.38
},
"mutagenicity... | 4 | val | seen | CCc1cccc(N2CCC(Oc3ccc(C(C)NC(C)=O)cc3)C2)n1 | bbbp+plogp+qed |
mumoinstruct:train:be732256740fe8cf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH2+]CC(O)C1CCCc2cccnc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only con... | <SMILES> COc1ccc(CC(O)C2CCCc3cccnc32)cc1 </SMILES> | {"source_smiles": "C[NH2+]CC(O)C1CCCc2cccnc21", "properties": {"plogp": {"source": -3.02, "target": 0.75, "change": 3.77}, "qed": {"source": 0.74, "target": 0.94, "change": 0.2}, "drd2": {"source": 0.13, "target": 0.02, "change": -0.11}, "bbbp": {"source": 0.48, "target": 0.87, "change": 0.39}, "mutagenicity": {"source... | bbbp+plogp+qed | C[NH2+]CC(O)C1CCCc2cccnc21 | COc1ccc(CC(O)C2CCCc3cccnc32)cc1 | {
"plogp": {
"source": -3.02,
"target": 0.75,
"change": 3.77
},
"qed": {
"source": 0.74,
"target": 0.94,
"change": 0.2
},
"drd2": {
"source": 0.13,
"target": 0.02,
"change": -0.11
},
"bbbp": {
"source": 0.48,
"target": 0.87,
"change": 0.39
},
"mutagenici... | 0 | val | seen | COc1ccc(CC(O)C2CCCc3cccnc32)cc1 | bbbp+plogp+qed |
mumoinstruct:train:433933095294ffa7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NS(=O)(=O)c1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)COC2=O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase Q... | <SMILES> Cc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)COC2=O)cc1 </SMILES> | {"source_smiles": "CC(=O)NS(=O)(=O)c1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)COC2=O)cc1", "properties": {"plogp": {"source": 0.14, "target": 1.51, "change": 1.37}, "qed": {"source": 0.7, "target": 0.81, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.3, "target": 0.71, "change": 0.4... | bbbp+plogp+qed | CC(=O)NS(=O)(=O)c1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)COC2=O)cc1 | Cc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)COC2=O)cc1 | {
"plogp": {
"source": 0.14,
"target": 1.51,
"change": 1.37
},
"qed": {
"source": 0.7,
"target": 0.81,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.3,
"target": 0.71,
"change": 0.41
},
"mutagenicity": {... | 2 | val | seen | Cc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)COC2=O)cc1 | bbbp+plogp+qed |
mumoinstruct:train:edfdd34d22e91ebe | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOc1ccc(C(=O)Nc2ccc3c(c2)N(C)C(=O)C(C)(C)CO3)cc1OCC </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> CCOc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1OCC </SMILES> | {"source_smiles": "CCOc1ccc(C(=O)Nc2ccc3c(c2)N(C)C(=O)C(C)(C)CO3)cc1OCC", "properties": {"plogp": {"source": -1.26, "target": 2.33, "change": 3.59}, "qed": {"source": 0.77, "target": 0.88, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.54, "target": 0.91, "change": 0.37}, "... | bbbp+plogp+qed | CCOc1ccc(C(=O)Nc2ccc3c(c2)N(C)C(=O)C(C)(C)CO3)cc1OCC | CCOc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1OCC | {
"plogp": {
"source": -1.26,
"target": 2.33,
"change": 3.59
},
"qed": {
"source": 0.77,
"target": 0.88,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.54,
"target": 0.91,
"change": 0.37
},
"mutagenicity": {
... | 2 | val | seen | CCOc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1OCC | bbbp+plogp+qed |
mumoinstruct:train:2dcc1575f0c015cb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+]1CCN(c2ccccc2NC(=O)NCc2ccc3c(c2)OCO3)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> CCOc1ccccc1NC(=O)NCc1ccc2c(c1)OCO2 </SMILES> | {"source_smiles": "C[NH+]1CCN(c2ccccc2NC(=O)NCc2ccc3c(c2)OCO3)CC1", "properties": {"plogp": {"source": -0.74, "target": 2.07, "change": 2.81}, "qed": {"source": 0.75, "target": 0.89, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.75, "target": 0.98, "change": 0.23}, "mutage... | bbbp+plogp+qed | C[NH+]1CCN(c2ccccc2NC(=O)NCc2ccc3c(c2)OCO3)CC1 | CCOc1ccccc1NC(=O)NCc1ccc2c(c1)OCO2 | {
"plogp": {
"source": -0.74,
"target": 2.07,
"change": 2.81
},
"qed": {
"source": 0.75,
"target": 0.89,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.75,
"target": 0.98,
"change": 0.23
},
"mutagenicity": {
... | 2 | val | seen | CCOc1ccccc1NC(=O)NCc1ccc2c(c1)OCO2 | bbbp+plogp+qed |
mumoinstruct:train:f2b3f8afab0d833d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1cnc(CNC(=O)N2CCN(CC[NH+](C)Cc3ccccc3)CC2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> Cn1cnc(CNC(=O)N2CCN(Cc3cccc(Cl)c3)CC2)n1 </SMILES> | {"source_smiles": "Cn1cnc(CNC(=O)N2CCN(CC[NH+](C)Cc3ccccc3)CC2)n1", "properties": {"plogp": {"source": -2.81, "target": 0.3, "change": 3.11}, "qed": {"source": 0.68, "target": 0.91, "change": 0.23}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.48, "target": 0.97, "change": 0.49}, "muta... | bbbp+plogp+qed | Cn1cnc(CNC(=O)N2CCN(CC[NH+](C)Cc3ccccc3)CC2)n1 | Cn1cnc(CNC(=O)N2CCN(Cc3cccc(Cl)c3)CC2)n1 | {
"plogp": {
"source": -2.81,
"target": 0.3,
"change": 3.11
},
"qed": {
"source": 0.68,
"target": 0.91,
"change": 0.23
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.48,
"target": 0.97,
"change": 0.49
},
"mutagenicity"... | 1 | val | seen | Cn1cnc(CNC(=O)N2CCN(Cc3cccc(Cl)c3)CC2)n1 | bbbp+plogp+qed |
mumoinstruct:train:45a977dba8dc3616 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#Cc1ccc(C(c2cccnc2)N2CCC(NC(=O)c3cc[nH]n3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> CC(C)(C)OC(=O)NC1CCN(C(c2ccc(C#N)cc2)c2cccnc2)CC1 </SMILES> | {"source_smiles": "N#Cc1ccc(C(c2cccnc2)N2CCC(NC(=O)c3cc[nH]n3)CC2)cc1", "properties": {"plogp": {"source": 0.21, "target": 1.6, "change": 1.39}, "qed": {"source": 0.7, "target": 0.85, "change": 0.15}, "drd2": {"source": 0.14, "target": 0.09, "change": -0.05}, "bbbp": {"source": 0.53, "target": 0.88, "change": 0.35}, "m... | bbbp+plogp+qed | N#Cc1ccc(C(c2cccnc2)N2CCC(NC(=O)c3cc[nH]n3)CC2)cc1 | CC(C)(C)OC(=O)NC1CCN(C(c2ccc(C#N)cc2)c2cccnc2)CC1 | {
"plogp": {
"source": 0.21,
"target": 1.6,
"change": 1.39
},
"qed": {
"source": 0.7,
"target": 0.85,
"change": 0.15
},
"drd2": {
"source": 0.14,
"target": 0.09,
"change": -0.05
},
"bbbp": {
"source": 0.53,
"target": 0.88,
"change": 0.35
},
"mutagenicity... | 1 | val | seen | CC(C)(C)OC(=O)NC1CCN(C(c2ccc(C#N)cc2)c2cccnc2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:ed5dceaf1a2f7898 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CC(NC(=O)C(C)[NH+]2CCCCCC2)CC[NH+]1Cc1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CC1CC(NC(=O)C=C2CCCCC2)CC[NH+]1Cc1ccccc1 </SMILES> | {"source_smiles": "CC1CC(NC(=O)C(C)[NH+]2CCCCCC2)CC[NH+]1Cc1ccccc1", "properties": {"plogp": {"source": -7.29, "target": -1.3, "change": 5.99}, "qed": {"source": 0.71, "target": 0.82, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.44, "target": 0.83, "change": 0.39}, "mu... | bbbp+plogp+qed | CC1CC(NC(=O)C(C)[NH+]2CCCCCC2)CC[NH+]1Cc1ccccc1 | CC1CC(NC(=O)C=C2CCCCC2)CC[NH+]1Cc1ccccc1 | {
"plogp": {
"source": -7.29,
"target": -1.3,
"change": 5.99
},
"qed": {
"source": 0.71,
"target": 0.82,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.44,
"target": 0.83,
"change": 0.39
},
"mutagenicity... | 0 | val | seen | CC1CC(NC(=O)C=C2CCCCC2)CC[NH+]1Cc1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:79aef4f79b393fc3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#Cc1nc(NCCO)nc(Nc2ccccc2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only c... | <SMILES> CC(C)(C)CNc1nc(C#N)nc(Nc2ccccc2)n1 </SMILES> | {"source_smiles": "N#Cc1nc(NCCO)nc(Nc2ccccc2)n1", "properties": {"plogp": {"source": -0.09, "target": 1.22, "change": 1.31}, "qed": {"source": 0.73, "target": 0.9, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.6, "target": 0.88, "change": 0.28}, "mutagenicity": {"source": ... | bbbp+plogp+qed | N#Cc1nc(NCCO)nc(Nc2ccccc2)n1 | CC(C)(C)CNc1nc(C#N)nc(Nc2ccccc2)n1 | {
"plogp": {
"source": -0.09,
"target": 1.22,
"change": 1.31
},
"qed": {
"source": 0.73,
"target": 0.9,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.6,
"target": 0.88,
"change": 0.28
},
"mutagenicity": {
... | 5 | val | seen | CC(C)(C)CNc1nc(C#N)nc(Nc2ccccc2)n1 | bbbp+plogp+qed |
mumoinstruct:train:b6056c31cea86fd8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)CC(CO)NC(=O)C1OC2CN(Cc3ccccc3)C(=O)C1O2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> O=C(NCc1ccccc1)C1OC2CN(Cc3ccccc3)C(=O)C1O2 </SMILES> | {"source_smiles": "CC(C)CC(CO)NC(=O)C1OC2CN(Cc3ccccc3)C(=O)C1O2", "properties": {"plogp": {"source": -2.76, "target": -1.57, "change": 1.19}, "qed": {"source": 0.74, "target": 0.88, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.73, "target": 0.93, "change": 0.2}, "mutageni... | bbbp+plogp+qed | CC(C)CC(CO)NC(=O)C1OC2CN(Cc3ccccc3)C(=O)C1O2 | O=C(NCc1ccccc1)C1OC2CN(Cc3ccccc3)C(=O)C1O2 | {
"plogp": {
"source": -2.76,
"target": -1.57,
"change": 1.19
},
"qed": {
"source": 0.74,
"target": 0.88,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.73,
"target": 0.93,
"change": 0.2
},
"mutagenicity": {
... | 0 | val | seen | O=C(NCc1ccccc1)C1OC2CN(Cc3ccccc3)C(=O)C1O2 | bbbp+plogp+qed |
mumoinstruct:train:e79ff450c1dc74d4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)NC(=O)C(c1ccc(-c2ccc(F)cc2)cc1)C(N)C(=O)N1CCC(F)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> CC(c1ccc(-c2ccc(F)cc2)cc1)C(N)C(=O)N1CCC(F)C1 </SMILES> | {"source_smiles": "CN(C)NC(=O)C(c1ccc(-c2ccc(F)cc2)cc1)C(N)C(=O)N1CCC(F)C1", "properties": {"plogp": {"source": -0.68, "target": 0.78, "change": 1.46}, "qed": {"source": 0.71, "target": 0.92, "change": 0.21}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.75, "target": 0.97, "change": 0.2... | bbbp+plogp+qed | CN(C)NC(=O)C(c1ccc(-c2ccc(F)cc2)cc1)C(N)C(=O)N1CCC(F)C1 | CC(c1ccc(-c2ccc(F)cc2)cc1)C(N)C(=O)N1CCC(F)C1 | {
"plogp": {
"source": -0.68,
"target": 0.78,
"change": 1.46
},
"qed": {
"source": 0.71,
"target": 0.92,
"change": 0.21
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.75,
"target": 0.97,
"change": 0.22
},
"mutagenicity"... | 4 | val | seen | CC(c1ccc(-c2ccc(F)cc2)cc1)C(N)C(=O)N1CCC(F)C1 | bbbp+plogp+qed |
mumoinstruct:train:ec48f9a105106234 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC(NC(=O)N1CCC([NH+](CC)CC)C1)c1ccc(OC)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> CCC(NC(=O)N1CC(C)SC(C)C1)c1ccc(OC)cc1 </SMILES> | {"source_smiles": "CCC(NC(=O)N1CCC([NH+](CC)CC)C1)c1ccc(OC)cc1", "properties": {"plogp": {"source": -1.24, "target": 0.76, "change": 2.0}, "qed": {"source": 0.8, "target": 0.92, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.45, "target": 0.9, "change": 0.45}, "mutagenicity... | bbbp+plogp+qed | CCC(NC(=O)N1CCC([NH+](CC)CC)C1)c1ccc(OC)cc1 | CCC(NC(=O)N1CC(C)SC(C)C1)c1ccc(OC)cc1 | {
"plogp": {
"source": -1.24,
"target": 0.76,
"change": 2
},
"qed": {
"source": 0.8,
"target": 0.92,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.45,
"target": 0.9,
"change": 0.45
},
"mutagenicity": {
"so... | 5 | val | seen | CCC(NC(=O)N1CC(C)SC(C)C1)c1ccc(OC)cc1 | bbbp+plogp+qed |
mumoinstruct:train:0fb8ff550dabc619 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)C(Cn1cc[nH+]c1)NC(=O)Nc1cccc(Cn2ccnc2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> CC(C)C(NC(=O)Nc1cccc(Cn2ccnc2)c1)C(C)(C)C </SMILES> | {"source_smiles": "CC(C)(C)C(Cn1cc[nH+]c1)NC(=O)Nc1cccc(Cn2ccnc2)c1", "properties": {"plogp": {"source": -0.45, "target": 1.49, "change": 1.94}, "qed": {"source": 0.7, "target": 0.87, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.49, "target": 0.92, "change": 0.43}, "mutag... | bbbp+plogp+qed | CC(C)(C)C(Cn1cc[nH+]c1)NC(=O)Nc1cccc(Cn2ccnc2)c1 | CC(C)C(NC(=O)Nc1cccc(Cn2ccnc2)c1)C(C)(C)C | {
"plogp": {
"source": -0.45,
"target": 1.49,
"change": 1.94
},
"qed": {
"source": 0.7,
"target": 0.87,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.49,
"target": 0.92,
"change": 0.43
},
"mutagenicity": {
... | 0 | val | seen | CC(C)C(NC(=O)Nc1cccc(Cn2ccnc2)c1)C(C)(C)C | bbbp+plogp+qed |
mumoinstruct:train:1659f235013a24e9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(C(=O)NNC(=O)NC(C)C[NH+]2CCCCC2)c(C)o1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> CCC(C)NC(=O)NNC(=O)c1cc(C)oc1C </SMILES> | {"source_smiles": "Cc1cc(C(=O)NNC(=O)NC(C)C[NH+]2CCCCC2)c(C)o1", "properties": {"plogp": {"source": -2.63, "target": 0.01, "change": 2.64}, "qed": {"source": 0.6, "target": 0.72, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.26, "target": 0.89, "change": 0.63}, "mutagen... | bbbp+plogp+qed | Cc1cc(C(=O)NNC(=O)NC(C)C[NH+]2CCCCC2)c(C)o1 | CCC(C)NC(=O)NNC(=O)c1cc(C)oc1C | {
"plogp": {
"source": -2.63,
"target": 0.01,
"change": 2.64
},
"qed": {
"source": 0.6,
"target": 0.72,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.26,
"target": 0.89,
"change": 0.63
},
"mutagenicity"... | 5 | val | seen | CCC(C)NC(=O)NNC(=O)c1cc(C)oc1C | bbbp+plogp+qed |
mumoinstruct:train:28aebff010889624 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> [NH3+]C1CCCCCC1C(=O)NCCC(=O)[O-] </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> O=C([O-])CCNC(=O)C1CCCCC1 </SMILES> | {"source_smiles": "[NH3+]C1CCCCCC1C(=O)NCCC(=O)[O-]", "properties": {"plogp": {"source": -7.48, "target": -0.9, "change": 6.58}, "qed": {"source": 0.57, "target": 0.68, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.43, "target": 0.9, "change": 0.47}, "mutagenicity": {"sour... | bbbp+plogp+qed | [NH3+]C1CCCCCC1C(=O)NCCC(=O)[O-] | O=C([O-])CCNC(=O)C1CCCCC1 | {
"plogp": {
"source": -7.48,
"target": -0.9,
"change": 6.58
},
"qed": {
"source": 0.57,
"target": 0.68,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.43,
"target": 0.9,
"change": 0.47
},
"mutagenicity": {
... | 5 | val | seen | O=C([O-])CCNC(=O)C1CCCCC1 | bbbp+plogp+qed |
mumoinstruct:train:9dd9982f1e99a86e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH2+]C(C)c1ccnc(N(C)CCO)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only ... | <SMILES> CC[NH2+]C(C)c1ccnc(N(C)Cc2ccc(Cl)cc2)c1 </SMILES> | {"source_smiles": "CC[NH2+]C(C)c1ccnc(N(C)CCO)c1", "properties": {"plogp": {"source": -2.66, "target": 0.04, "change": 2.7}, "qed": {"source": 0.72, "target": 0.89, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.4, "target": 0.84, "change": 0.44}, "mutagenicity": {"source":... | bbbp+plogp+qed | CC[NH2+]C(C)c1ccnc(N(C)CCO)c1 | CC[NH2+]C(C)c1ccnc(N(C)Cc2ccc(Cl)cc2)c1 | {
"plogp": {
"source": -2.66,
"target": 0.04,
"change": 2.7
},
"qed": {
"source": 0.72,
"target": 0.89,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.4,
"target": 0.84,
"change": 0.44
},
"mutagenicity": {
... | 0 | val | seen | CC[NH2+]C(C)c1ccnc(N(C)Cc2ccc(Cl)cc2)c1 | bbbp+plogp+qed |
mumoinstruct:train:fb2be3f2ed632c76 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C#CCNC(=O)c1ccc(NC(=O)c2cc(OC)ccc2OC)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> COc1ccc(OC)c(C(=O)Nc2ccc(Br)cc2)c1 </SMILES> | {"source_smiles": "C#CCNC(=O)c1ccc(NC(=O)c2cc(OC)ccc2OC)cc1", "properties": {"plogp": {"source": 1.42, "target": 2.85, "change": 1.43}, "qed": {"source": 0.79, "target": 0.93, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.66, "target": 0.92, "change": 0.26}, "mutagenicity"... | bbbp+plogp+qed | C#CCNC(=O)c1ccc(NC(=O)c2cc(OC)ccc2OC)cc1 | COc1ccc(OC)c(C(=O)Nc2ccc(Br)cc2)c1 | {
"plogp": {
"source": 1.42,
"target": 2.85,
"change": 1.43
},
"qed": {
"source": 0.79,
"target": 0.93,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.66,
"target": 0.92,
"change": 0.26
},
"mutagenicity": {
... | 1 | val | seen | COc1ccc(OC)c(C(=O)Nc2ccc(Br)cc2)c1 | bbbp+plogp+qed |
mumoinstruct:train:4515084bc12c5190 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCC[NH+]1CCCCC1)C1CCCN(C(=O)Cc2cccc3ccccc23)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> CCNC(=O)C1CCCN(C(=O)Cc2cccc3ccccc23)C1 </SMILES> | {"source_smiles": "O=C(NCC[NH+]1CCCCC1)C1CCCN(C(=O)Cc2cccc3ccccc23)C1", "properties": {"plogp": {"source": -0.89, "target": 1.21, "change": 2.1}, "qed": {"source": 0.77, "target": 0.94, "change": 0.17}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.51, "target": 0.99, "change": 0.48}, "... | bbbp+plogp+qed | O=C(NCC[NH+]1CCCCC1)C1CCCN(C(=O)Cc2cccc3ccccc23)C1 | CCNC(=O)C1CCCN(C(=O)Cc2cccc3ccccc23)C1 | {
"plogp": {
"source": -0.89,
"target": 1.21,
"change": 2.1
},
"qed": {
"source": 0.77,
"target": 0.94,
"change": 0.17
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.51,
"target": 0.99,
"change": 0.48
},
"mutagenicity"... | 5 | val | seen | CCNC(=O)C1CCCN(C(=O)Cc2cccc3ccccc23)C1 | bbbp+plogp+qed |
mumoinstruct:train:9cb7b144d0c79eab | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)NC4CC4)CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> CC(=O)NCC1CN(c2ccc(N3Cc4ccccc4C3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)NC4CC4)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -0.45, "target": 0.69, "change": 1.14}, "qed": {"source": 0.75, "target": 0.9, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.66, "target": 0.89, "change": 0.23},... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)NC4CC4)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3Cc4ccccc4C3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -0.45,
"target": 0.69,
"change": 1.14
},
"qed": {
"source": 0.75,
"target": 0.9,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.66,
"target": 0.89,
"change": 0.23
},
"mutagenicity": {
... | 0 | val | seen | CC(=O)NCC1CN(c2ccc(N3Cc4ccccc4C3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:b33da842b220a693 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)c4nccs4)CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> CC(=O)NCC1CN(c2ccc(N3Cc4ccccc4C3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)c4nccs4)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -0.35, "target": 0.69, "change": 1.04}, "qed": {"source": 0.75, "target": 0.9, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.52, "target": 0.89, "change": 0.37}... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)c4nccs4)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3Cc4ccccc4C3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -0.35,
"target": 0.69,
"change": 1.04
},
"qed": {
"source": 0.75,
"target": 0.9,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.52,
"target": 0.89,
"change": 0.37
},
"mutagenicity": {
... | 2 | val | seen | CC(=O)NCC1CN(c2ccc(N3Cc4ccccc4C3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:ce23800fe7bd05bc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(c4cnccn4)CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> CC(=O)NCC1CN(c2ccc(N3Cc4ccccc4C3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(c4cnccn4)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -0.45, "target": 0.69, "change": 1.14}, "qed": {"source": 0.79, "target": 0.9, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.69, "target": 0.89, "change": 0.2}, ... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCN(c4cnccn4)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3Cc4ccccc4C3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -0.45,
"target": 0.69,
"change": 1.14
},
"qed": {
"source": 0.79,
"target": 0.9,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.69,
"target": 0.89,
"change": 0.2
},
"mutagenicity":... | 0 | val | seen | CC(=O)NCC1CN(c2ccc(N3Cc4ccccc4C3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:f826a4a78cbfa530 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC(CC)(C(O)Cc1cc(OC)ccc1Br)[NH+](C)C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> COc1ccc(Br)c(CC(O)C(F)(F)F)c1 </SMILES> | {"source_smiles": "CCC(CC)(C(O)Cc1cc(OC)ccc1Br)[NH+](C)C", "properties": {"plogp": {"source": -1.15, "target": 0.89, "change": 2.04}, "qed": {"source": 0.79, "target": 0.93, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.5, "target": 0.99, "change": 0.49}, "mutagenicity"... | bbbp+plogp+qed | CCC(CC)(C(O)Cc1cc(OC)ccc1Br)[NH+](C)C | COc1ccc(Br)c(CC(O)C(F)(F)F)c1 | {
"plogp": {
"source": -1.15,
"target": 0.89,
"change": 2.04
},
"qed": {
"source": 0.79,
"target": 0.93,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.5,
"target": 0.99,
"change": 0.49
},
"mutagenicity"... | 2 | val | seen | COc1ccc(Br)c(CC(O)C(F)(F)F)c1 | bbbp+plogp+qed |
mumoinstruct:train:da672dcf9986b579 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Cn1cnc(S(=O)(=O)N2CCOCC2)c1)Nc1ccc(OC(F)(F)F)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> O=C(CN1CCOCC1)Nc1ccc(OC(F)(F)F)cc1 </SMILES> | {"source_smiles": "O=C(Cn1cnc(S(=O)(=O)N2CCOCC2)c1)Nc1ccc(OC(F)(F)F)cc1", "properties": {"plogp": {"source": 0.14, "target": 1.18, "change": 1.04}, "qed": {"source": 0.74, "target": 0.92, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.77, "target": 0.98, "change": 0.21}, "m... | bbbp+plogp+qed | O=C(Cn1cnc(S(=O)(=O)N2CCOCC2)c1)Nc1ccc(OC(F)(F)F)cc1 | O=C(CN1CCOCC1)Nc1ccc(OC(F)(F)F)cc1 | {
"plogp": {
"source": 0.14,
"target": 1.18,
"change": 1.04
},
"qed": {
"source": 0.74,
"target": 0.92,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.77,
"target": 0.98,
"change": 0.21
},
"mutagenicity": {
... | 5 | val | seen | O=C(CN1CCOCC1)Nc1ccc(OC(F)(F)F)cc1 | bbbp+plogp+qed |
mumoinstruct:train:7d76ef3000e36174 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCC[NH+]1CCCCC1)NCC1(O)CCCc2ccccc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> CCNC(=O)NCC1(O)CCCc2ccccc21 </SMILES> | {"source_smiles": "O=C(NCC[NH+]1CCCCC1)NCC1(O)CCCc2ccccc21", "properties": {"plogp": {"source": -2.41, "target": -0.21, "change": 2.2}, "qed": {"source": 0.64, "target": 0.76, "change": 0.12}, "drd2": {"source": 0.04, "target": 0.02, "change": -0.02}, "bbbp": {"source": 0.65, "target": 0.98, "change": 0.33}, "mutagenic... | bbbp+plogp+qed | O=C(NCC[NH+]1CCCCC1)NCC1(O)CCCc2ccccc21 | CCNC(=O)NCC1(O)CCCc2ccccc21 | {
"plogp": {
"source": -2.41,
"target": -0.21,
"change": 2.2
},
"qed": {
"source": 0.64,
"target": 0.76,
"change": 0.12
},
"drd2": {
"source": 0.04,
"target": 0.02,
"change": -0.02
},
"bbbp": {
"source": 0.65,
"target": 0.98,
"change": 0.33
},
"mutagenic... | 2 | val | seen | CCNC(=O)NCC1(O)CCCc2ccccc21 | bbbp+plogp+qed |
mumoinstruct:train:dadb2d424fe97a09 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cccc(C=NNC(=O)C(=O)NN=Cc2cccc(OC)c2O)c1O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> COc1cccc(C=NNC(=O)c2cccnc2)c1O </SMILES> | {"source_smiles": "COc1cccc(C=NNC(=O)C(=O)NN=Cc2cccc(OC)c2O)c1O", "properties": {"plogp": {"source": -0.36, "target": 0.72, "change": 1.08}, "qed": {"source": 0.33, "target": 0.65, "change": 0.32}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.31, "target": 0.62, "change": 0.31}, "mutageni... | bbbp+plogp+qed | COc1cccc(C=NNC(=O)C(=O)NN=Cc2cccc(OC)c2O)c1O | COc1cccc(C=NNC(=O)c2cccnc2)c1O | {
"plogp": {
"source": -0.36,
"target": 0.72,
"change": 1.08
},
"qed": {
"source": 0.33,
"target": 0.65,
"change": 0.32
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.31,
"target": 0.62,
"change": 0.31
},
"mutagenicity": {
... | 1 | val | seen | COc1cccc(C=NNC(=O)c2cccnc2)c1O | bbbp+plogp+qed |
mumoinstruct:train:4eaac9e5b9a428b8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)OC(=O)N1CCC([NH+]2CC(O)C(O)C2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> CNC(=O)CC1CC[NH+](C2CCN(C(=O)OC(C)(C)C)C2)CC1 </SMILES> | {"source_smiles": "CC(C)(C)OC(=O)N1CCC([NH+]2CC(O)C(O)C2)C1", "properties": {"plogp": {"source": -4.59, "target": -2.57, "change": 2.02}, "qed": {"source": 0.55, "target": 0.79, "change": 0.24}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.14, "target": 0.53, "change": 0.39}, "mutagenicit... | bbbp+plogp+qed | CC(C)(C)OC(=O)N1CCC([NH+]2CC(O)C(O)C2)C1 | CNC(=O)CC1CC[NH+](C2CCN(C(=O)OC(C)(C)C)C2)CC1 | {
"plogp": {
"source": -4.59,
"target": -2.57,
"change": 2.02
},
"qed": {
"source": 0.55,
"target": 0.79,
"change": 0.24
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.14,
"target": 0.53,
"change": 0.39
},
"mutagenicity": {
... | 0 | val | seen | CNC(=O)CC1CC[NH+](C2CCN(C(=O)OC(C)(C)C)C2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:ee3432e3a5f5adef | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NC(C)c1ccc(OC2CCN(c3ncnc(N4CCC(C)(O)C4)c3F)C2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> CC(=O)NC(C)c1ccc(OC2CCN(c3nc(C)ccc3F)C2)cc1 </SMILES> | {"source_smiles": "CC(=O)NC(C)c1ccc(OC2CCN(c3ncnc(N4CCC(C)(O)C4)c3F)C2)cc1", "properties": {"plogp": {"source": -0.66, "target": 0.87, "change": 1.53}, "qed": {"source": 0.71, "target": 0.89, "change": 0.18}, "drd2": {"source": 0.02, "target": 0.0, "change": -0.02}, "bbbp": {"source": 0.47, "target": 0.91, "change": 0.... | bbbp+plogp+qed | CC(=O)NC(C)c1ccc(OC2CCN(c3ncnc(N4CCC(C)(O)C4)c3F)C2)cc1 | CC(=O)NC(C)c1ccc(OC2CCN(c3nc(C)ccc3F)C2)cc1 | {
"plogp": {
"source": -0.66,
"target": 0.87,
"change": 1.53
},
"qed": {
"source": 0.71,
"target": 0.89,
"change": 0.18
},
"drd2": {
"source": 0.02,
"target": 0,
"change": -0.02
},
"bbbp": {
"source": 0.47,
"target": 0.91,
"change": 0.44
},
"mutagenicity... | 4 | val | seen | CC(=O)NC(C)c1ccc(OC2CCN(c3nc(C)ccc3F)C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:45b04cf7781d0e77 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NCCc1ccc(O)c2nc(O)sc12 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain... | <SMILES> CCCN(CCC)CCc1ccc(O)c2nc(O)sc12 </SMILES> | {"source_smiles": "NCCc1ccc(O)c2nc(O)sc12", "properties": {"plogp": {"source": -0.7, "target": 0.98, "change": 1.68}, "qed": {"source": 0.7, "target": 0.82, "change": 0.12}, "drd2": {"source": 0.48, "target": 0.9, "change": 0.42}, "bbbp": {"source": 0.43, "target": 0.91, "change": 0.48}, "mutagenicity": {"source": 0.41... | bbbp+plogp+qed | NCCc1ccc(O)c2nc(O)sc12 | CCCN(CCC)CCc1ccc(O)c2nc(O)sc12 | {
"plogp": {
"source": -0.7,
"target": 0.98,
"change": 1.68
},
"qed": {
"source": 0.7,
"target": 0.82,
"change": 0.12
},
"drd2": {
"source": 0.48,
"target": 0.9,
"change": 0.42
},
"bbbp": {
"source": 0.43,
"target": 0.91,
"change": 0.48
},
"mutagenicity"... | 4 | val | seen | CCCN(CCC)CCc1ccc(O)c2nc(O)sc12 | bbbp+plogp+qed |
mumoinstruct:train:06ea33c3ca6ed329 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc2c(c1)C1(C)CCC(=O)C(NC(=O)CCN3CCN(CCO)CC3)C1O2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> CCN(CC)CCC(=O)NC1C(=O)CCC2(C)c3cc(C)ccc3OC12 </SMILES> | {"source_smiles": "Cc1ccc2c(c1)C1(C)CCC(=O)C(NC(=O)CCN3CCN(CCO)CC3)C1O2", "properties": {"plogp": {"source": -1.74, "target": -0.57, "change": 1.17}, "qed": {"source": 0.72, "target": 0.85, "change": 0.13}, "drd2": {"source": 0.09, "target": 0.04, "change": -0.05}, "bbbp": {"source": 0.76, "target": 0.97, "change": 0.2... | bbbp+plogp+qed | Cc1ccc2c(c1)C1(C)CCC(=O)C(NC(=O)CCN3CCN(CCO)CC3)C1O2 | CCN(CC)CCC(=O)NC1C(=O)CCC2(C)c3cc(C)ccc3OC12 | {
"plogp": {
"source": -1.74,
"target": -0.57,
"change": 1.17
},
"qed": {
"source": 0.72,
"target": 0.85,
"change": 0.13
},
"drd2": {
"source": 0.09,
"target": 0.04,
"change": -0.05
},
"bbbp": {
"source": 0.76,
"target": 0.97,
"change": 0.21
},
"mutageni... | 4 | val | seen | CCN(CC)CCC(=O)NC1C(=O)CCC2(C)c3cc(C)ccc3OC12 | bbbp+plogp+qed |
mumoinstruct:train:fa0c32d27c3b8a78 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(O)CN1CCC(CNCc2cccc(C(N)=O)c2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should... | <SMILES> CC(O)CN1CCC(CNCc2cccc(C(F)(F)F)c2)CC1 </SMILES> | {"source_smiles": "CC(O)CN1CCC(CNCc2cccc(C(N)=O)c2)CC1", "properties": {"plogp": {"source": -0.28, "target": 0.99, "change": 1.27}, "qed": {"source": 0.7, "target": 0.84, "change": 0.14}, "drd2": {"source": 0.08, "target": 0.08, "change": 0.0}, "bbbp": {"source": 0.72, "target": 0.98, "change": 0.26}, "mutagenicity": {... | bbbp+plogp+qed | CC(O)CN1CCC(CNCc2cccc(C(N)=O)c2)CC1 | CC(O)CN1CCC(CNCc2cccc(C(F)(F)F)c2)CC1 | {
"plogp": {
"source": -0.28,
"target": 0.99,
"change": 1.27
},
"qed": {
"source": 0.7,
"target": 0.84,
"change": 0.14
},
"drd2": {
"source": 0.08,
"target": 0.08,
"change": 0
},
"bbbp": {
"source": 0.72,
"target": 0.98,
"change": 0.26
},
"mutagenicity":... | 0 | val | seen | CC(O)CN1CCC(CNCc2cccc(C(F)(F)F)c2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:3d2b678cfc6548ef | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH2+]C1(C(N)=O)CCC(Sc2ncnc3nc[nH]c23)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> C[NH2+]C1(C(N)=O)CCC(Sc2ncnc3ccccc23)C1 </SMILES> | {"source_smiles": "C[NH2+]C1(C(N)=O)CCC(Sc2ncnc3nc[nH]c23)C1", "properties": {"plogp": {"source": -3.95, "target": -2.44, "change": 1.51}, "qed": {"source": 0.65, "target": 0.81, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.53, "target": 0.94, "change": 0.41}, "mutagenici... | bbbp+plogp+qed | C[NH2+]C1(C(N)=O)CCC(Sc2ncnc3nc[nH]c23)C1 | C[NH2+]C1(C(N)=O)CCC(Sc2ncnc3ccccc23)C1 | {
"plogp": {
"source": -3.95,
"target": -2.44,
"change": 1.51
},
"qed": {
"source": 0.65,
"target": 0.81,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.53,
"target": 0.94,
"change": 0.41
},
"mutagenicity": {
... | 0 | val | seen | C[NH2+]C1(C(N)=O)CCC(Sc2ncnc3ccccc23)C1 | bbbp+plogp+qed |
mumoinstruct:train:ed2ce2f2d562ddee | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cn(CCO)c2cc(N3CCNCC3)c(F)cc2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> CCC(C)(C)n1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21 </SMILES> | {"source_smiles": "O=C(O)c1cn(CCO)c2cc(N3CCNCC3)c(F)cc2c1=O", "properties": {"plogp": {"source": -0.71, "target": 0.5, "change": 1.21}, "qed": {"source": 0.74, "target": 0.87, "change": 0.13}, "drd2": {"source": 0.04, "target": 0.03, "change": -0.01}, "bbbp": {"source": 0.11, "target": 0.37, "change": 0.26}, "mutagenic... | bbbp+plogp+qed | O=C(O)c1cn(CCO)c2cc(N3CCNCC3)c(F)cc2c1=O | CCC(C)(C)n1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21 | {
"plogp": {
"source": -0.71,
"target": 0.5,
"change": 1.21
},
"qed": {
"source": 0.74,
"target": 0.87,
"change": 0.13
},
"drd2": {
"source": 0.04,
"target": 0.03,
"change": -0.01
},
"bbbp": {
"source": 0.11,
"target": 0.37,
"change": 0.26
},
"mutagenici... | 2 | val | seen | CCC(C)(C)n1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21 | bbbp+plogp+qed |
mumoinstruct:train:15a38b618b372532 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2c(cc1OC)C(c1ccc(S(N)(=O)=O)cc1)N(S(N)(=O)=O)CC2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> COc1cc2c(cc1OC)C(c1ccccc1)N(S(N)(=O)=O)CC2 </SMILES> | {"source_smiles": "COc1cc2c(cc1OC)C(c1ccc(S(N)(=O)=O)cc1)N(S(N)(=O)=O)CC2", "properties": {"plogp": {"source": -0.96, "target": 0.22, "change": 1.18}, "qed": {"source": 0.71, "target": 0.91, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.67, "target": 0.91, "change": 0.24}, ... | bbbp+plogp+qed | COc1cc2c(cc1OC)C(c1ccc(S(N)(=O)=O)cc1)N(S(N)(=O)=O)CC2 | COc1cc2c(cc1OC)C(c1ccccc1)N(S(N)(=O)=O)CC2 | {
"plogp": {
"source": -0.96,
"target": 0.22,
"change": 1.18
},
"qed": {
"source": 0.71,
"target": 0.91,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.67,
"target": 0.91,
"change": 0.24
},
"mutagenicity": {
... | 1 | val | seen | COc1cc2c(cc1OC)C(c1ccccc1)N(S(N)(=O)=O)CC2 | bbbp+plogp+qed |
mumoinstruct:train:2f4c76f9949d984d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCC(F)(F)F)C1CCC[NH+](Cc2cc[nH]n2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> Cc1ccccc1C[NH+]1CCCC(C(=O)NCC(F)(F)F)C1 </SMILES> | {"source_smiles": "O=C(NCC(F)(F)F)C1CCC[NH+](Cc2cc[nH]n2)C1", "properties": {"plogp": {"source": -3.86, "target": -1.77, "change": 2.09}, "qed": {"source": 0.72, "target": 0.87, "change": 0.15}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.6, "target": 0.88, "change": 0.28}, "mutagenici... | bbbp+plogp+qed | O=C(NCC(F)(F)F)C1CCC[NH+](Cc2cc[nH]n2)C1 | Cc1ccccc1C[NH+]1CCCC(C(=O)NCC(F)(F)F)C1 | {
"plogp": {
"source": -3.86,
"target": -1.77,
"change": 2.09
},
"qed": {
"source": 0.72,
"target": 0.87,
"change": 0.15
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.6,
"target": 0.88,
"change": 0.28
},
"mutagenicity"... | 5 | val | seen | Cc1ccccc1C[NH+]1CCCC(C(=O)NCC(F)(F)F)C1 | bbbp+plogp+qed |
mumoinstruct:train:51b4aa3935c1ff2c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(OC)c(NC(=O)NC2CCC([NH+](C)C)C2)cc1F </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> COc1cc(OC)c(NC(=O)NC2CCCC2)cc1F </SMILES> | {"source_smiles": "COc1cc(OC)c(NC(=O)NC2CCC([NH+](C)C)C2)cc1F", "properties": {"plogp": {"source": -1.75, "target": 1.83, "change": 3.58}, "qed": {"source": 0.76, "target": 0.89, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.78, "target": 0.99, "change": 0.21}, "mutagen... | bbbp+plogp+qed | COc1cc(OC)c(NC(=O)NC2CCC([NH+](C)C)C2)cc1F | COc1cc(OC)c(NC(=O)NC2CCCC2)cc1F | {
"plogp": {
"source": -1.75,
"target": 1.83,
"change": 3.58
},
"qed": {
"source": 0.76,
"target": 0.89,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.78,
"target": 0.99,
"change": 0.21
},
"mutagenicity... | 5 | val | seen | COc1cc(OC)c(NC(=O)NC2CCCC2)cc1F | bbbp+plogp+qed |
mumoinstruct:train:216b0bc5e26ef79d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CCC1=c2ccccc2=[NH+]C1)N1CCN(C(=O)CCC2=c3ccccc3=[NH+]C2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> O=C(CCC1=c2ccccc2=[NH+]C1)N1CCN(C(=O)c2cccnc2)CC1 </SMILES> | {"source_smiles": "O=C(CCC1=c2ccccc2=[NH+]C1)N1CCN(C(=O)CCC2=c3ccccc3=[NH+]C2)CC1", "properties": {"plogp": {"source": -5.16, "target": -2.47, "change": 2.69}, "qed": {"source": 0.5, "target": 0.74, "change": 0.24}, "drd2": {"source": 0.03, "target": 0.0, "change": -0.03}, "bbbp": {"source": 0.58, "target": 0.8, "chang... | bbbp+plogp+qed | O=C(CCC1=c2ccccc2=[NH+]C1)N1CCN(C(=O)CCC2=c3ccccc3=[NH+]C2)CC1 | O=C(CCC1=c2ccccc2=[NH+]C1)N1CCN(C(=O)c2cccnc2)CC1 | {
"plogp": {
"source": -5.16,
"target": -2.47,
"change": 2.69
},
"qed": {
"source": 0.5,
"target": 0.74,
"change": 0.24
},
"drd2": {
"source": 0.03,
"target": 0,
"change": -0.03
},
"bbbp": {
"source": 0.58,
"target": 0.8,
"change": 0.22
},
"mutagenicity"... | 5 | val | seen | O=C(CCC1=c2ccccc2=[NH+]C1)N1CCN(C(=O)c2cccnc2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:997675889f07753b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc(C(=O)Nc2ccc(N3CCOCC3)nc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> O=C(Nc1ccc(N2CCOCC2)nc1)c1ccc(F)cc1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc(C(=O)Nc2ccc(N3CCOCC3)nc2)cc1", "properties": {"plogp": {"source": 0.3, "target": 1.55, "change": 1.25}, "qed": {"source": 0.83, "target": 0.94, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.6, "target": 0.94, "change": 0.34}, "mutagenicit... | bbbp+plogp+qed | NS(=O)(=O)c1ccc(C(=O)Nc2ccc(N3CCOCC3)nc2)cc1 | O=C(Nc1ccc(N2CCOCC2)nc1)c1ccc(F)cc1 | {
"plogp": {
"source": 0.3,
"target": 1.55,
"change": 1.25
},
"qed": {
"source": 0.83,
"target": 0.94,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.6,
"target": 0.94,
"change": 0.34
},
"mutagenicity": {
"... | 0 | val | seen | O=C(Nc1ccc(N2CCOCC2)nc1)c1ccc(F)cc1 | bbbp+plogp+qed |
mumoinstruct:train:6ef004b9beb9e63a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> [NH3+]CC1(C(O)C(=O)[O-])Cc2ccccc2C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should... | <SMILES> [NH3+]CC1(C(O)C(=O)Nc2ccccc2)Cc2ccccc2C1 </SMILES> | {"source_smiles": "[NH3+]CC1(C(O)C(=O)[O-])Cc2ccccc2C1", "properties": {"plogp": {"source": -4.22, "target": -1.08, "change": 3.14}, "qed": {"source": 0.63, "target": 0.79, "change": 0.16}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.35, "target": 0.85, "change": 0.5}, "mutagenicity":... | bbbp+plogp+qed | [NH3+]CC1(C(O)C(=O)[O-])Cc2ccccc2C1 | [NH3+]CC1(C(O)C(=O)Nc2ccccc2)Cc2ccccc2C1 | {
"plogp": {
"source": -4.22,
"target": -1.08,
"change": 3.14
},
"qed": {
"source": 0.63,
"target": 0.79,
"change": 0.16
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.35,
"target": 0.85,
"change": 0.5
},
"mutagenicity... | 2 | val | seen | [NH3+]CC1(C(O)C(=O)Nc2ccccc2)Cc2ccccc2C1 | bbbp+plogp+qed |
mumoinstruct:train:7408d91e8040d2d4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2c(cc1O)CCC1C2CCC2(C)C(O)C(O)CC12 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> COc1cc2c(cc1O)CCC1C2CCC2(C)C(CC#N)CCC12 </SMILES> | {"source_smiles": "COc1cc2c(cc1O)CCC1C2CCC2(C)C(O)C(O)CC12", "properties": {"plogp": {"source": -0.78, "target": 0.73, "change": 1.51}, "qed": {"source": 0.74, "target": 0.85, "change": 0.11}, "drd2": {"source": 0.11, "target": 0.13, "change": 0.02}, "bbbp": {"source": 0.71, "target": 0.94, "change": 0.23}, "mutagenici... | bbbp+plogp+qed | COc1cc2c(cc1O)CCC1C2CCC2(C)C(O)C(O)CC12 | COc1cc2c(cc1O)CCC1C2CCC2(C)C(CC#N)CCC12 | {
"plogp": {
"source": -0.78,
"target": 0.73,
"change": 1.51
},
"qed": {
"source": 0.74,
"target": 0.85,
"change": 0.11
},
"drd2": {
"source": 0.11,
"target": 0.13,
"change": 0.02
},
"bbbp": {
"source": 0.71,
"target": 0.94,
"change": 0.23
},
"mutagenici... | 0 | val | seen | COc1cc2c(cc1O)CCC1C2CCC2(C)C(CC#N)CCC12 | bbbp+plogp+qed |
mumoinstruct:train:b3844285c944769b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1N </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> NCC1CCCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 </SMILES> | {"source_smiles": "NC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1N", "properties": {"plogp": {"source": -1.56, "target": 0.21, "change": 1.77}, "qed": {"source": 0.75, "target": 0.87, "change": 0.12}, "drd2": {"source": 0.03, "target": 0.04, "change": 0.01}, "bbbp": {"source": 0.3, "target": 0.68, "change": 0.38}, "mutag... | bbbp+plogp+qed | NC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1N | NCC1CCCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 | {
"plogp": {
"source": -1.56,
"target": 0.21,
"change": 1.77
},
"qed": {
"source": 0.75,
"target": 0.87,
"change": 0.12
},
"drd2": {
"source": 0.03,
"target": 0.04,
"change": 0.01
},
"bbbp": {
"source": 0.3,
"target": 0.68,
"change": 0.38
},
"mutagenicit... | 0 | val | seen | NCC1CCCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 | bbbp+plogp+qed |
mumoinstruct:train:be1959156133982c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1ccc2c(c1)OCCO2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> O=C(Nc1ccc2c(c1)OCCO2)c1ccc(Cl)c(Cl)c1 </SMILES> | {"source_smiles": "O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1ccc2c(c1)OCCO2", "properties": {"plogp": {"source": 1.18, "target": 2.77, "change": 1.59}, "qed": {"source": 0.79, "target": 0.91, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.66, "target": 0.95, "change": 0.29}, "... | bbbp+plogp+qed | O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1ccc2c(c1)OCCO2 | O=C(Nc1ccc2c(c1)OCCO2)c1ccc(Cl)c(Cl)c1 | {
"plogp": {
"source": 1.18,
"target": 2.77,
"change": 1.59
},
"qed": {
"source": 0.79,
"target": 0.91,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.66,
"target": 0.95,
"change": 0.29
},
"mutagenicity": {
... | 0 | val | seen | O=C(Nc1ccc2c(c1)OCCO2)c1ccc(Cl)c(Cl)c1 | bbbp+plogp+qed |
mumoinstruct:train:a5fbedfe0557fbdd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC[NH+]1CCC(NC(=O)NC2CC[NH+](Cc3ccccc3)C(C)C2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> Cc1cc(C)c(NC(=O)NC2CC[NH+](Cc3ccccc3)C(C)C2)c(C)c1 </SMILES> | {"source_smiles": "CCC[NH+]1CCC(NC(=O)NC2CC[NH+](Cc3ccccc3)C(C)C2)CC1", "properties": {"plogp": {"source": -3.83, "target": -0.34, "change": 3.49}, "qed": {"source": 0.57, "target": 0.76, "change": 0.19}, "drd2": {"source": 0.03, "target": 0.0, "change": -0.03}, "bbbp": {"source": 0.33, "target": 0.71, "change": 0.38},... | bbbp+plogp+qed | CCC[NH+]1CCC(NC(=O)NC2CC[NH+](Cc3ccccc3)C(C)C2)CC1 | Cc1cc(C)c(NC(=O)NC2CC[NH+](Cc3ccccc3)C(C)C2)c(C)c1 | {
"plogp": {
"source": -3.83,
"target": -0.34,
"change": 3.49
},
"qed": {
"source": 0.57,
"target": 0.76,
"change": 0.19
},
"drd2": {
"source": 0.03,
"target": 0,
"change": -0.03
},
"bbbp": {
"source": 0.33,
"target": 0.71,
"change": 0.38
},
"mutagenicit... | 0 | val | seen | Cc1cc(C)c(NC(=O)NC2CC[NH+](Cc3ccccc3)C(C)C2)c(C)c1 | bbbp+plogp+qed |
mumoinstruct:train:5a2259f2dedbb0cb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C=CC[NH2+]C(C(=O)[O-])c1cnn(C)c1C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should o... | <SMILES> C=CC[NH2+]C(C(=O)Nc1cccc(C)c1)c1cnn(C)c1C </SMILES> | {"source_smiles": "C=CC[NH2+]C(C(=O)[O-])c1cnn(C)c1C", "properties": {"plogp": {"source": -4.86, "target": -1.26, "change": 3.6}, "qed": {"source": 0.59, "target": 0.79, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.45, "target": 0.9, "change": 0.45}, "mutagenicity": {"sour... | bbbp+plogp+qed | C=CC[NH2+]C(C(=O)[O-])c1cnn(C)c1C | C=CC[NH2+]C(C(=O)Nc1cccc(C)c1)c1cnn(C)c1C | {
"plogp": {
"source": -4.86,
"target": -1.26,
"change": 3.6
},
"qed": {
"source": 0.59,
"target": 0.79,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.45,
"target": 0.9,
"change": 0.45
},
"mutagenicity": {
... | 2 | val | seen | C=CC[NH2+]C(C(=O)Nc1cccc(C)c1)c1cnn(C)c1C | bbbp+plogp+qed |
mumoinstruct:train:13aaf883d541a753 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC1CCCCN1C(=O)C[NH+]1CC(O)CC1C(N)=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> CCC1CCCCN1C(=O)C[NH+]1CC(Oc2ccccc2)CC1C(N)=O </SMILES> | {"source_smiles": "CCC1CCCCN1C(=O)C[NH+]1CC(O)CC1C(N)=O", "properties": {"plogp": {"source": -4.85, "target": -2.86, "change": 1.99}, "qed": {"source": 0.57, "target": 0.77, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.51, "target": 0.75, "change": 0.24}, "mutagenicity": {... | bbbp+plogp+qed | CCC1CCCCN1C(=O)C[NH+]1CC(O)CC1C(N)=O | CCC1CCCCN1C(=O)C[NH+]1CC(Oc2ccccc2)CC1C(N)=O | {
"plogp": {
"source": -4.85,
"target": -2.86,
"change": 1.99
},
"qed": {
"source": 0.57,
"target": 0.77,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.51,
"target": 0.75,
"change": 0.24
},
"mutagenicity": {
... | 0 | val | seen | CCC1CCCCN1C(=O)C[NH+]1CC(Oc2ccccc2)CC1C(N)=O | bbbp+plogp+qed |
mumoinstruct:train:697fadda3ffc5ecb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1C(C(=O)[O-])CC[NH+]1CCO </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only con... | <SMILES> CC1C(C(=O)[O-])CC[NH+]1CC(F)(F)F </SMILES> | {"source_smiles": "CC1C(C(=O)[O-])CC[NH+]1CCO", "properties": {"plogp": {"source": -7.28, "target": -5.83, "change": 1.45}, "qed": {"source": 0.48, "target": 0.61, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.03, "target": 0.52, "change": 0.49}, "mutagenicity": {"source":... | bbbp+plogp+qed | CC1C(C(=O)[O-])CC[NH+]1CCO | CC1C(C(=O)[O-])CC[NH+]1CC(F)(F)F | {
"plogp": {
"source": -7.28,
"target": -5.83,
"change": 1.45
},
"qed": {
"source": 0.48,
"target": 0.61,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.03,
"target": 0.52,
"change": 0.49
},
"mutagenicity": {
... | 4 | val | seen | CC1C(C(=O)[O-])CC[NH+]1CC(F)(F)F | bbbp+plogp+qed |
mumoinstruct:train:b6baceb21f120325 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cc(C(=O)NCC2CCN(C(=O)c3cccn(C)c3=O)CC2)c(=O)c2ccc(C)nc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase... | <SMILES> Cn1cccc(C(=O)N2CCC(CNC(=O)c3cccc4ccccc34)CC2)c1=O </SMILES> | {"source_smiles": "CCn1cc(C(=O)NCC2CCN(C(=O)c3cccn(C)c3=O)CC2)c(=O)c2ccc(C)nc21", "properties": {"plogp": {"source": 0.16, "target": 1.47, "change": 1.31}, "qed": {"source": 0.62, "target": 0.73, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.58, "target": 0.88, "change": 0... | bbbp+plogp+qed | CCn1cc(C(=O)NCC2CCN(C(=O)c3cccn(C)c3=O)CC2)c(=O)c2ccc(C)nc21 | Cn1cccc(C(=O)N2CCC(CNC(=O)c3cccc4ccccc34)CC2)c1=O | {
"plogp": {
"source": 0.16,
"target": 1.47,
"change": 1.31
},
"qed": {
"source": 0.62,
"target": 0.73,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.58,
"target": 0.88,
"change": 0.3
},
"mutagenicity": {
... | 4 | val | seen | Cn1cccc(C(=O)N2CCC(CNC(=O)c3cccc4ccccc34)CC2)c1=O | bbbp+plogp+qed |
mumoinstruct:train:8f3af66c7195deba | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1NC </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CC(N)C1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 </SMILES> | {"source_smiles": "CNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1NC", "properties": {"plogp": {"source": -1.34, "target": -0.2, "change": 1.14}, "qed": {"source": 0.73, "target": 0.87, "change": 0.14}, "drd2": {"source": 0.1, "target": 0.02, "change": -0.08}, "bbbp": {"source": 0.22, "target": 0.52, "change": 0.3}, "mut... | bbbp+plogp+qed | CNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1NC | CC(N)C1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 | {
"plogp": {
"source": -1.34,
"target": -0.2,
"change": 1.14
},
"qed": {
"source": 0.73,
"target": 0.87,
"change": 0.14
},
"drd2": {
"source": 0.1,
"target": 0.02,
"change": -0.08
},
"bbbp": {
"source": 0.22,
"target": 0.52,
"change": 0.3
},
"mutagenicit... | 5 | val | seen | CC(N)C1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 | bbbp+plogp+qed |
mumoinstruct:train:e2bda19eb11f6a82 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Cc1ccccc1)NCCc1ccc(O)c(O)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should onl... | <SMILES> O=C(Cc1ccccc1)NCCc1cccc(Cl)c1 </SMILES> | {"source_smiles": "O=C(Cc1ccccc1)NCCc1ccc(O)c(O)c1", "properties": {"plogp": {"source": 1.45, "target": 2.58, "change": 1.13}, "qed": {"source": 0.73, "target": 0.89, "change": 0.16}, "drd2": {"source": 0.02, "target": 0.0, "change": -0.02}, "bbbp": {"source": 0.49, "target": 0.94, "change": 0.45}, "mutagenicity": {"so... | bbbp+plogp+qed | O=C(Cc1ccccc1)NCCc1ccc(O)c(O)c1 | O=C(Cc1ccccc1)NCCc1cccc(Cl)c1 | {
"plogp": {
"source": 1.45,
"target": 2.58,
"change": 1.13
},
"qed": {
"source": 0.73,
"target": 0.89,
"change": 0.16
},
"drd2": {
"source": 0.02,
"target": 0,
"change": -0.02
},
"bbbp": {
"source": 0.49,
"target": 0.94,
"change": 0.45
},
"mutagenicity"... | 5 | val | seen | O=C(Cc1ccccc1)NCCc1cccc(Cl)c1 | bbbp+plogp+qed |
mumoinstruct:train:e26f38a759f2441e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cccc(OC(C)CNC(=O)NC2CCC([NH+](C)C)C2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> COc1cccc(OC(C)CNC(=O)NC2CCCCC2OC)c1 </SMILES> | {"source_smiles": "COc1cccc(OC(C)CNC(=O)NC2CCC([NH+](C)C)C2)c1", "properties": {"plogp": {"source": -2.1, "target": 0.26, "change": 2.36}, "qed": {"source": 0.69, "target": 0.8, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.64, "target": 0.95, "change": 0.31}, "mutageni... | bbbp+plogp+qed | COc1cccc(OC(C)CNC(=O)NC2CCC([NH+](C)C)C2)c1 | COc1cccc(OC(C)CNC(=O)NC2CCCCC2OC)c1 | {
"plogp": {
"source": -2.1,
"target": 0.26,
"change": 2.36
},
"qed": {
"source": 0.69,
"target": 0.8,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.64,
"target": 0.95,
"change": 0.31
},
"mutagenicity":... | 0 | val | seen | COc1cccc(OC(C)CNC(=O)NC2CCCCC2OC)c1 | bbbp+plogp+qed |
mumoinstruct:train:e55e21b5ba2c9d43 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C(=O)NCC(C)[NH+](C)C1CC1)n1c([S-])nnc1-c1cccs1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> CC(C(=O)NCCC1CCCO1)n1c([S-])nnc1-c1cccs1 </SMILES> | {"source_smiles": "CC(C(=O)NCC(C)[NH+](C)C1CC1)n1c([S-])nnc1-c1cccs1", "properties": {"plogp": {"source": -3.33, "target": -0.89, "change": 2.44}, "qed": {"source": 0.71, "target": 0.81, "change": 0.1}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.33, "target": 0.77, "change": 0.44}, "mut... | bbbp+plogp+qed | CC(C(=O)NCC(C)[NH+](C)C1CC1)n1c([S-])nnc1-c1cccs1 | CC(C(=O)NCCC1CCCO1)n1c([S-])nnc1-c1cccs1 | {
"plogp": {
"source": -3.33,
"target": -0.89,
"change": 2.44
},
"qed": {
"source": 0.71,
"target": 0.81,
"change": 0.1
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.33,
"target": 0.77,
"change": 0.44
},
"mutagenicity": {
... | 0 | val | seen | CC(C(=O)NCCC1CCCO1)n1c([S-])nnc1-c1cccs1 | bbbp+plogp+qed |
mumoinstruct:train:d517229c5a27fb18 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CC(NC(=O)NCCNS(C)(=O)=O)CC[NH+]1Cc1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> CC1CC(NC(=O)NCC2CC=CCC2)CC[NH+]1Cc1ccccc1 </SMILES> | {"source_smiles": "CC1CC(NC(=O)NCCNS(C)(=O)=O)CC[NH+]1Cc1ccccc1", "properties": {"plogp": {"source": -3.3, "target": -1.65, "change": 1.65}, "qed": {"source": 0.49, "target": 0.71, "change": 0.22}, "drd2": {"source": 0.0, "target": 0.02, "change": 0.02}, "bbbp": {"source": 0.54, "target": 0.86, "change": 0.32}, "mutage... | bbbp+plogp+qed | CC1CC(NC(=O)NCCNS(C)(=O)=O)CC[NH+]1Cc1ccccc1 | CC1CC(NC(=O)NCC2CC=CCC2)CC[NH+]1Cc1ccccc1 | {
"plogp": {
"source": -3.3,
"target": -1.65,
"change": 1.65
},
"qed": {
"source": 0.49,
"target": 0.71,
"change": 0.22
},
"drd2": {
"source": 0,
"target": 0.02,
"change": 0.02
},
"bbbp": {
"source": 0.54,
"target": 0.86,
"change": 0.32
},
"mutagenicity"... | 0 | val | seen | CC1CC(NC(=O)NCC2CC=CCC2)CC[NH+]1Cc1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:dd21c672a49f9f14 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(C(N)=O)ccc1NC(=O)CC1C[NH2+]CCO1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> Cc1ccc(Br)cc1NC(=O)CC1C[NH2+]CCO1 </SMILES> | {"source_smiles": "Cc1cc(C(N)=O)ccc1NC(=O)CC1C[NH2+]CCO1", "properties": {"plogp": {"source": -2.58, "target": -1.55, "change": 1.03}, "qed": {"source": 0.68, "target": 0.88, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.61, "target": 0.87, "change": 0.26}, "mutagenicity": ... | bbbp+plogp+qed | Cc1cc(C(N)=O)ccc1NC(=O)CC1C[NH2+]CCO1 | Cc1ccc(Br)cc1NC(=O)CC1C[NH2+]CCO1 | {
"plogp": {
"source": -2.58,
"target": -1.55,
"change": 1.03
},
"qed": {
"source": 0.68,
"target": 0.88,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.61,
"target": 0.87,
"change": 0.26
},
"mutagenicity": {
... | 1 | val | seen | Cc1ccc(Br)cc1NC(=O)CC1C[NH2+]CCO1 | bbbp+plogp+qed |
mumoinstruct:train:b7f6b872c33e7a79 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1ccc(F)c(CO)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1ccc(Cl)cc1 </SMILES> | {"source_smiles": "O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1ccc(F)c(CO)c1", "properties": {"plogp": {"source": -0.7, "target": 0.31, "change": 1.01}, "qed": {"source": 0.71, "target": 0.87, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.48, "target": 0.84, "change": 0.36}, "mutage... | bbbp+plogp+qed | O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1ccc(F)c(CO)c1 | O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1ccc(Cl)cc1 | {
"plogp": {
"source": -0.7,
"target": 0.31,
"change": 1.01
},
"qed": {
"source": 0.71,
"target": 0.87,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.48,
"target": 0.84,
"change": 0.36
},
"mutagenicity": {
... | 0 | val | seen | O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1ccc(Cl)cc1 | bbbp+plogp+qed |
mumoinstruct:train:e3e0170da92243b0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CC(=O)N3)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> COc1cccc(NS(=O)(=O)c2ccc3c(c2)CC(=O)N3)c1 </SMILES> | {"source_smiles": "COc1cccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CC(=O)N3)c1", "properties": {"plogp": {"source": -2.82, "target": 1.06, "change": 3.88}, "qed": {"source": 0.72, "target": 0.9, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.43, "target": 0.72, "change": 0.29}, "mutage... | bbbp+plogp+qed | COc1cccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CC(=O)N3)c1 | COc1cccc(NS(=O)(=O)c2ccc3c(c2)CC(=O)N3)c1 | {
"plogp": {
"source": -2.82,
"target": 1.06,
"change": 3.88
},
"qed": {
"source": 0.72,
"target": 0.9,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.43,
"target": 0.72,
"change": 0.29
},
"mutagenicity": {
... | 4 | val | seen | COc1cccc(NS(=O)(=O)c2ccc3c(c2)CC(=O)N3)c1 | bbbp+plogp+qed |
mumoinstruct:train:9ac4845d35e92f13 | 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 Penalized octanol-water partition coefficient (p... | <SMILES> Oc1ccc2c3c1OC1c4[nH]c5cc(F)ccc5c4CC4(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": -25.97, "change": 3.06}, "qed": {"source": 0.25, "target": 0.58, "change": 0.33}, "drd2": {"source": 0.03, "target": 0.99, "change": 0.96}, "bbbp": {"source":... | bbbp+plogp+qed | NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1c4[nH]c5cc(F)ccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -29.03,
"target": -25.97,
"change": 3.06
},
"qed": {
"source": 0.25,
"target": 0.58,
"change": 0.33
},
"drd2": {
"source": 0.03,
"target": 0.99,
"change": 0.96
},
"bbbp": {
"source": 0.62,
"target": 0.97,
"change": 0.35
},
"mutagen... | 4 | val | seen | Oc1ccc2c3c1OC1c4[nH]c5cc(F)ccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | bbbp+plogp+qed |
mumoinstruct:train:f2e9551633917a8e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COCCC([NH3+])C(=O)N1CC(n2cc(C(=O)[O-])nn2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> COCCC([NH3+])C(=O)N1CC(n2cc(C(=O)Nc3cccc(C)c3)nn2)C1 </SMILES> | {"source_smiles": "COCCC([NH3+])C(=O)N1CC(n2cc(C(=O)[O-])nn2)C1", "properties": {"plogp": {"source": -5.25, "target": -2.03, "change": 3.22}, "qed": {"source": 0.58, "target": 0.7, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.32, "target": 0.65, "change": 0.33}, "mutageni... | bbbp+plogp+qed | COCCC([NH3+])C(=O)N1CC(n2cc(C(=O)[O-])nn2)C1 | COCCC([NH3+])C(=O)N1CC(n2cc(C(=O)Nc3cccc(C)c3)nn2)C1 | {
"plogp": {
"source": -5.25,
"target": -2.03,
"change": 3.22
},
"qed": {
"source": 0.58,
"target": 0.7,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.32,
"target": 0.65,
"change": 0.33
},
"mutagenicity": {
... | 1 | val | seen | COCCC([NH3+])C(=O)N1CC(n2cc(C(=O)Nc3cccc(C)c3)nn2)C1 | bbbp+plogp+qed |
mumoinstruct:train:72693287e3d96689 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized lo... | <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccsc5)CC4)cccc3[nH]2)cc1 </SMILES> | {"source_smiles": "CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1", "properties": {"plogp": {"source": 2.0, "target": 3.35, "change": 1.35}, "qed": {"source": 0.31, "target": 0.44, "change": 0.13}, "drd2": {"source": 0.23, "target": 0.83, "change": 0.6}, "bbbp": {"source": 0.52, "target": ... | bbbp+plogp+qed | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1 | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccsc5)CC4)cccc3[nH]2)cc1 | {
"plogp": {
"source": 2,
"target": 3.35,
"change": 1.35
},
"qed": {
"source": 0.31,
"target": 0.44,
"change": 0.13
},
"drd2": {
"source": 0.23,
"target": 0.83,
"change": 0.6
},
"bbbp": {
"source": 0.52,
"target": 0.94,
"change": 0.42
},
"mutagenicity": ... | 2 | val | seen | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccsc5)CC4)cccc3[nH]2)cc1 | bbbp+plogp+qed |
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