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:2fb2dfb5f5a1f6d7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(CNC(=O)CN2CCN(CCO)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should o... | <SMILES> COc1ccc(CNC(=O)CN2CCN(c3cccc(C)c3C)CC2)cc1 </SMILES> | {"source_smiles": "COc1ccc(CNC(=O)CN2CCN(CCO)CC2)cc1", "properties": {"plogp": {"source": -0.05, "target": 1.83, "change": 1.88}, "qed": {"source": 0.74, "target": 0.85, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.03, "change": 0.03}, "bbbp": {"source": 0.6, "target": 0.94, "change": 0.34}, "mutagenicity": {"s... | bbbp+plogp+qed | COc1ccc(CNC(=O)CN2CCN(CCO)CC2)cc1 | COc1ccc(CNC(=O)CN2CCN(c3cccc(C)c3C)CC2)cc1 | {
"plogp": {
"source": -0.05,
"target": 1.83,
"change": 1.88
},
"qed": {
"source": 0.74,
"target": 0.85,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0.03,
"change": 0.03
},
"bbbp": {
"source": 0.6,
"target": 0.94,
"change": 0.34
},
"mutagenicity":... | 5 | train | seen | COc1ccc(CNC(=O)CN2CCN(c3cccc(C)c3C)CC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:6d37fc68669ab0d1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCNC1CCC[NH+](C(C)C)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain... | <SMILES> CCNC1CCC[NH+](C(C)c2ccccc2)C1 </SMILES> | {"source_smiles": "CCNC1CCC[NH+](C(C)C)C1", "properties": {"plogp": {"source": -3.85, "target": -2.14, "change": 1.71}, "qed": {"source": 0.61, "target": 0.8, "change": 0.19}, "drd2": {"source": 0.01, "target": 0.03, "change": 0.02}, "bbbp": {"source": 0.53, "target": 0.8, "change": 0.27}, "mutagenicity": {"source": 0.... | bbbp+plogp+qed | CCNC1CCC[NH+](C(C)C)C1 | CCNC1CCC[NH+](C(C)c2ccccc2)C1 | {
"plogp": {
"source": -3.85,
"target": -2.14,
"change": 1.71
},
"qed": {
"source": 0.61,
"target": 0.8,
"change": 0.19
},
"drd2": {
"source": 0.01,
"target": 0.03,
"change": 0.02
},
"bbbp": {
"source": 0.53,
"target": 0.8,
"change": 0.27
},
"mutagenicit... | 4 | train | seen | CCNC1CCC[NH+](C(C)c2ccccc2)C1 | bbbp+plogp+qed |
mumoinstruct:train:8fbe01fc22feaaa4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1C(=O)CC(c2ccccc2)C1C(O)c1ccc(S(=O)(=O)N2CCOCC2)s1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> CN1C(=O)CC(c2ccccc2)C1C(O)c1ccc(Br)s1 </SMILES> | {"source_smiles": "CN1C(=O)CC(c2ccccc2)C1C(O)c1ccc(S(=O)(=O)N2CCOCC2)s1", "properties": {"plogp": {"source": -0.97, "target": 0.37, "change": 1.34}, "qed": {"source": 0.77, "target": 0.9, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.42, "target": 0.95, "change": 0.53}, "m... | bbbp+plogp+qed | CN1C(=O)CC(c2ccccc2)C1C(O)c1ccc(S(=O)(=O)N2CCOCC2)s1 | CN1C(=O)CC(c2ccccc2)C1C(O)c1ccc(Br)s1 | {
"plogp": {
"source": -0.97,
"target": 0.37,
"change": 1.34
},
"qed": {
"source": 0.77,
"target": 0.9,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.42,
"target": 0.95,
"change": 0.53
},
"mutagenicity": {
... | 4 | train | seen | CN1C(=O)CC(c2ccccc2)C1C(O)c1ccc(Br)s1 | bbbp+plogp+qed |
mumoinstruct:train:332cb38111b4c492 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QE... | <SMILES> COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 </SMILES> | {"source_smiles": "COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)CC2)cc1", "properties": {"plogp": {"source": 0.89, "target": 1.96, "change": 1.07}, "qed": {"source": 0.73, "target": 0.87, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.69, "target": 0.91, "change": 0.22... | bbbp+plogp+qed | COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)CC2)cc1 | COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 | {
"plogp": {
"source": 0.89,
"target": 1.96,
"change": 1.07
},
"qed": {
"source": 0.73,
"target": 0.87,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.69,
"target": 0.91,
"change": 0.22
},
"mutagenicity": {
... | 2 | train | seen | COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:a28c164aa938a607 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#CNC(N)=NCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and... | <SMILES> COc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES> | {"source_smiles": "N#CNC(N)=NCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5", "properties": {"plogp": {"source": -20.34, "target": -19.01, "change": 1.33}, "qed": {"source": 0.16, "target": 0.58, "change": 0.42}, "drd2": {"source": 0.43, "target": 0.94, "change": 0.51}, "bbbp": {"source": 0.58, "target": 0... | bbbp+plogp+qed | N#CNC(N)=NCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | COc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -20.34,
"target": -19.01,
"change": 1.33
},
"qed": {
"source": 0.16,
"target": 0.58,
"change": 0.42
},
"drd2": {
"source": 0.43,
"target": 0.94,
"change": 0.51
},
"bbbp": {
"source": 0.58,
"target": 0.92,
"change": 0.34
},
"mutagen... | 0 | train | seen | COc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | bbbp+plogp+qed |
mumoinstruct:train:b69ed71d5f7d84e9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COCc1ccc(CNC(=O)C[NH+]2CCC(CO)C2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> COCc1ccc(CNC(=O)C[NH+]2CCC(c3ccccc3Cl)C2)cc1 </SMILES> | {"source_smiles": "COCc1ccc(CNC(=O)C[NH+]2CCC(CO)C2)cc1", "properties": {"plogp": {"source": -3.13, "target": -0.87, "change": 2.26}, "qed": {"source": 0.63, "target": 0.78, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.3, "target": 0.64, "change": 0.34}, "mutagenicity": {... | bbbp+plogp+qed | COCc1ccc(CNC(=O)C[NH+]2CCC(CO)C2)cc1 | COCc1ccc(CNC(=O)C[NH+]2CCC(c3ccccc3Cl)C2)cc1 | {
"plogp": {
"source": -3.13,
"target": -0.87,
"change": 2.26
},
"qed": {
"source": 0.63,
"target": 0.78,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.3,
"target": 0.64,
"change": 0.34
},
"mutagenicity": {
... | 0 | train | seen | COCc1ccc(CNC(=O)C[NH+]2CCC(c3ccccc3Cl)C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:3929eddec981dd76 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1CC(C(=O)N2CCCN(c3ccc(=O)n(-c4ccccc4)n3)CC2)CN1CCc1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase... | <SMILES> O=C1CC(C(=O)N2CCCC2)CN1CCc1ccccc1 </SMILES> | {"source_smiles": "O=C1CC(C(=O)N2CCCN(c3ccc(=O)n(-c4ccccc4)n3)CC2)CN1CCc1ccccc1", "properties": {"plogp": {"source": -3.13, "target": 0.5, "change": 3.63}, "qed": {"source": 0.54, "target": 0.85, "change": 0.31}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.77, "target": 0.98, "change"... | bbbp+plogp+qed | O=C1CC(C(=O)N2CCCN(c3ccc(=O)n(-c4ccccc4)n3)CC2)CN1CCc1ccccc1 | O=C1CC(C(=O)N2CCCC2)CN1CCc1ccccc1 | {
"plogp": {
"source": -3.13,
"target": 0.5,
"change": 3.63
},
"qed": {
"source": 0.54,
"target": 0.85,
"change": 0.31
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.77,
"target": 0.98,
"change": 0.21
},
"mutagenicity"... | 1 | train | seen | O=C1CC(C(=O)N2CCCC2)CN1CCc1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:33c608a6c3d2f56d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CCNS(=O)(=O)c1csc(C(=O)[O-])c1)NC1CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> O=C(CCNS(=O)(=O)c1csc(Cl)c1)NC1CC1 </SMILES> | {"source_smiles": "O=C(CCNS(=O)(=O)c1csc(C(=O)[O-])c1)NC1CC1", "properties": {"plogp": {"source": -1.87, "target": 0.14, "change": 2.01}, "qed": {"source": 0.67, "target": 0.83, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.34, "target": 0.81, "change": 0.47}, "mutagenicit... | bbbp+plogp+qed | O=C(CCNS(=O)(=O)c1csc(C(=O)[O-])c1)NC1CC1 | O=C(CCNS(=O)(=O)c1csc(Cl)c1)NC1CC1 | {
"plogp": {
"source": -1.87,
"target": 0.14,
"change": 2.01
},
"qed": {
"source": 0.67,
"target": 0.83,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.34,
"target": 0.81,
"change": 0.47
},
"mutagenicity": {
... | 2 | train | seen | O=C(CCNS(=O)(=O)c1csc(Cl)c1)NC1CC1 | bbbp+plogp+qed |
mumoinstruct:train:c43c178bd030e253 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#Cc1ccc(C[NH+]2CCCCC2CO)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only c... | <SMILES> N#Cc1ccc(C[NH+]2CCCCC2COc2ccccc2)cc1 </SMILES> | {"source_smiles": "N#Cc1ccc(C[NH+]2CCCCC2CO)cc1", "properties": {"plogp": {"source": -2.85, "target": -0.72, "change": 2.13}, "qed": {"source": 0.8, "target": 0.92, "change": 0.12}, "drd2": {"source": 0.03, "target": 0.0, "change": -0.03}, "bbbp": {"source": 0.22, "target": 0.67, "change": 0.45}, "mutagenicity": {"sour... | bbbp+plogp+qed | N#Cc1ccc(C[NH+]2CCCCC2CO)cc1 | N#Cc1ccc(C[NH+]2CCCCC2COc2ccccc2)cc1 | {
"plogp": {
"source": -2.85,
"target": -0.72,
"change": 2.13
},
"qed": {
"source": 0.8,
"target": 0.92,
"change": 0.12
},
"drd2": {
"source": 0.03,
"target": 0,
"change": -0.03
},
"bbbp": {
"source": 0.22,
"target": 0.67,
"change": 0.45
},
"mutagenicity... | 2 | train | seen | N#Cc1ccc(C[NH+]2CCCCC2COc2ccccc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:915064a30a0b985d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1cc2ccccc2s1 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -18.92, "change": 2.68}, "qed": {"source": 0.34, "target": 0.5, "change": 0.16}, "drd2": {"source": 0.06, "target": 0.65, "change": 0.59}, "bbbp": {"source": 0.52, "target": 0.83, "chan... | bbbp+plogp+qed | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1cc2ccccc2s1 | {
"plogp": {
"source": -21.6,
"target": -18.92,
"change": 2.68
},
"qed": {
"source": 0.34,
"target": 0.5,
"change": 0.16
},
"drd2": {
"source": 0.06,
"target": 0.65,
"change": 0.59
},
"bbbp": {
"source": 0.52,
"target": 0.83,
"change": 0.31
},
"mutagenic... | 2 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1cc2ccccc2s1 | bbbp+plogp+qed |
mumoinstruct:train:65aa2d77e89909ba | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)CC(=O)Nc1cccc(NC(=O)CCc2ccccc2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> COc1cccc(NC(=O)CCc2ccccc2)c1 </SMILES> | {"source_smiles": "C[NH+](C)CC(=O)Nc1cccc(NC(=O)CCc2ccccc2)c1", "properties": {"plogp": {"source": 0.07, "target": 2.74, "change": 2.67}, "qed": {"source": 0.72, "target": 0.89, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.65, "target": 0.96, "change": 0.31}, "mutagenicit... | bbbp+plogp+qed | C[NH+](C)CC(=O)Nc1cccc(NC(=O)CCc2ccccc2)c1 | COc1cccc(NC(=O)CCc2ccccc2)c1 | {
"plogp": {
"source": 0.07,
"target": 2.74,
"change": 2.67
},
"qed": {
"source": 0.72,
"target": 0.89,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.65,
"target": 0.96,
"change": 0.31
},
"mutagenicity": {
... | 5 | train | seen | COc1cccc(NC(=O)CCc2ccccc2)c1 | bbbp+plogp+qed |
mumoinstruct:train:5a29ce5bdf3019cf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(O)C(N)C(=O)N1Cc2ccccc2CC1C(=O)O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> CSCCC(N)C(=O)N1Cc2ccccc2CC1C(=O)O </SMILES> | {"source_smiles": "CC(O)C(N)C(=O)N1Cc2ccccc2CC1C(=O)O", "properties": {"plogp": {"source": -1.83, "target": -0.71, "change": 1.12}, "qed": {"source": 0.71, "target": 0.85, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.48, "target": 0.73, "change": 0.25}, "mutagenicity": ... | bbbp+plogp+qed | CC(O)C(N)C(=O)N1Cc2ccccc2CC1C(=O)O | CSCCC(N)C(=O)N1Cc2ccccc2CC1C(=O)O | {
"plogp": {
"source": -1.83,
"target": -0.71,
"change": 1.12
},
"qed": {
"source": 0.71,
"target": 0.85,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.48,
"target": 0.73,
"change": 0.25
},
"mutagenicity... | 0 | train | seen | CSCCC(N)C(=O)N1Cc2ccccc2CC1C(=O)O | bbbp+plogp+qed |
mumoinstruct:train:a657b235cc097845 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC1=[NH+]CC2(CC[NH2+]CC2)N1CC1CCCO1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should... | <SMILES> CC1CCC2(C[NH+]=C(N)N2CC2CCCO2)C1 </SMILES> | {"source_smiles": "NC1=[NH+]CC2(CC[NH2+]CC2)N1CC1CCCO1", "properties": {"plogp": {"source": -6.95, "target": -4.51, "change": 2.44}, "qed": {"source": 0.48, "target": 0.68, "change": 0.2}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.2, "target": 0.73, "change": 0.53}, "mutagenicity": ... | bbbp+plogp+qed | NC1=[NH+]CC2(CC[NH2+]CC2)N1CC1CCCO1 | CC1CCC2(C[NH+]=C(N)N2CC2CCCO2)C1 | {
"plogp": {
"source": -6.95,
"target": -4.51,
"change": 2.44
},
"qed": {
"source": 0.48,
"target": 0.68,
"change": 0.2
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.2,
"target": 0.73,
"change": 0.53
},
"mutagenicity"... | 0 | train | seen | CC1CCC2(C[NH+]=C(N)N2CC2CCCO2)C1 | bbbp+plogp+qed |
mumoinstruct:train:0cbb9aef7879dead | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cccc(N2CC(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2=O)c1C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> COc1ccc(NC(=O)C2CC(=O)N(c3cccc(C)c3C)C2)cc1 </SMILES> | {"source_smiles": "Cc1cccc(N2CC(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2=O)c1C", "properties": {"plogp": {"source": 0.56, "target": 1.66, "change": 1.1}, "qed": {"source": 0.74, "target": 0.93, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.7, "target": 0.91, "change": 0.21}, ... | bbbp+plogp+qed | Cc1cccc(N2CC(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2=O)c1C | COc1ccc(NC(=O)C2CC(=O)N(c3cccc(C)c3C)C2)cc1 | {
"plogp": {
"source": 0.56,
"target": 1.66,
"change": 1.1
},
"qed": {
"source": 0.74,
"target": 0.93,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.7,
"target": 0.91,
"change": 0.21
},
"mutagenicity": {
"... | 1 | train | seen | COc1ccc(NC(=O)C2CC(=O)N(c3cccc(C)c3C)C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:8a0db43a32ed0055 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCCN(CCO)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCC(OC)CC1 </SMILES> | {"source_smiles": "COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCCN(CCO)CC1", "properties": {"plogp": {"source": -2.91, "target": 1.35, "change": 4.26}, "qed": {"source": 0.48, "target": 0.61, "change": 0.13}, "drd2": {"source": 0.32, "target": 0.01, "change": -0.31}, "bbbp": {"source": 0.47, "target": 0.81, "change": 0.3... | bbbp+plogp+qed | COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCCN(CCO)CC1 | COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCC(OC)CC1 | {
"plogp": {
"source": -2.91,
"target": 1.35,
"change": 4.26
},
"qed": {
"source": 0.48,
"target": 0.61,
"change": 0.13
},
"drd2": {
"source": 0.32,
"target": 0.01,
"change": -0.31
},
"bbbp": {
"source": 0.47,
"target": 0.81,
"change": 0.34
},
"mutagenic... | 1 | train | seen | COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCC(OC)CC1 | bbbp+plogp+qed |
mumoinstruct:train:b0b8d554f20f4cb1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](Cc1ccccc1CNC(=O)N1CCOC(C(N)=O)C1)C1CCCCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> CC(C)(c1ccccc1CNC(=O)N1CCOC(C(N)=O)C1)C1CCCCC1 </SMILES> | {"source_smiles": "C[NH+](Cc1ccccc1CNC(=O)N1CCOC(C(N)=O)C1)C1CCCCC1", "properties": {"plogp": {"source": -2.37, "target": 0.44, "change": 2.81}, "qed": {"source": 0.66, "target": 0.81, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.74, "target": 0.99, "change": 0.25}, "muta... | bbbp+plogp+qed | C[NH+](Cc1ccccc1CNC(=O)N1CCOC(C(N)=O)C1)C1CCCCC1 | CC(C)(c1ccccc1CNC(=O)N1CCOC(C(N)=O)C1)C1CCCCC1 | {
"plogp": {
"source": -2.37,
"target": 0.44,
"change": 2.81
},
"qed": {
"source": 0.66,
"target": 0.81,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.74,
"target": 0.99,
"change": 0.25
},
"mutagenicity": {
... | 4 | train | seen | CC(C)(c1ccccc1CNC(=O)N1CCOC(C(N)=O)C1)C1CCCCC1 | bbbp+plogp+qed |
mumoinstruct:train:b3cb707c67a3044e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Cc1cnc(-n2cccc2)s1)NCCCO </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only c... | <SMILES> CC(C)CCNC(=O)Cc1cnc(-n2cccc2)s1 </SMILES> | {"source_smiles": "O=C(Cc1cnc(-n2cccc2)s1)NCCCO", "properties": {"plogp": {"source": -0.25, "target": 0.94, "change": 1.19}, "qed": {"source": 0.76, "target": 0.88, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.72, "target": 0.94, "change": 0.22}, "mutagenicity": {"source"... | bbbp+plogp+qed | O=C(Cc1cnc(-n2cccc2)s1)NCCCO | CC(C)CCNC(=O)Cc1cnc(-n2cccc2)s1 | {
"plogp": {
"source": -0.25,
"target": 0.94,
"change": 1.19
},
"qed": {
"source": 0.76,
"target": 0.88,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.72,
"target": 0.94,
"change": 0.22
},
"mutagenicity": {
... | 0 | train | seen | CC(C)CCNC(=O)Cc1cnc(-n2cccc2)s1 | bbbp+plogp+qed |
mumoinstruct:train:9b04f65eb59b44c4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc([N+](=O)[O-])[nH]4)CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc([N+](=O)[O-])[nH]4)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -0.56, "target": 0.58, "change": 1.14}, "qed": {"source": 0.48, "target": 0.66, "change": 0.18}, "drd2": {"source": 0.04, "target": 0.51, "change": 0.47}, "bbbp": {"source": 0.4, "target": 0.71,... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc([N+](=O)[O-])[nH]4)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -0.56,
"target": 0.58,
"change": 1.14
},
"qed": {
"source": 0.48,
"target": 0.66,
"change": 0.18
},
"drd2": {
"source": 0.04,
"target": 0.51,
"change": 0.47
},
"bbbp": {
"source": 0.4,
"target": 0.71,
"change": 0.31
},
"mutagenicit... | 2 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:ea30476ce5562ad2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(CN1CC[NH+](C)CC1)NC(=O)NC1CCCC(S(C)(=O)=O)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CC(C)CCC(C)NC(=O)NC1CCCC(S(C)(=O)=O)C1 </SMILES> | {"source_smiles": "CC(CN1CC[NH+](C)CC1)NC(=O)NC1CCCC(S(C)(=O)=O)C1", "properties": {"plogp": {"source": -4.16, "target": -0.26, "change": 3.9}, "qed": {"source": 0.58, "target": 0.79, "change": 0.21}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.4, "target": 0.97, "change": 0.57}, "mut... | bbbp+plogp+qed | CC(CN1CC[NH+](C)CC1)NC(=O)NC1CCCC(S(C)(=O)=O)C1 | CC(C)CCC(C)NC(=O)NC1CCCC(S(C)(=O)=O)C1 | {
"plogp": {
"source": -4.16,
"target": -0.26,
"change": 3.9
},
"qed": {
"source": 0.58,
"target": 0.79,
"change": 0.21
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.4,
"target": 0.97,
"change": 0.57
},
"mutagenicity"... | 5 | train | seen | CC(C)CCC(C)NC(=O)NC1CCCC(S(C)(=O)=O)C1 | bbbp+plogp+qed |
mumoinstruct:train:1d946976a4624e3f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCCN(CCO)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCS(=O)(=O)CC1 </SMILES> | {"source_smiles": "COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCCN(CCO)CC1", "properties": {"plogp": {"source": -2.91, "target": 0.21, "change": 3.12}, "qed": {"source": 0.48, "target": 0.59, "change": 0.11}, "drd2": {"source": 0.32, "target": 0.0, "change": -0.32}, "bbbp": {"source": 0.47, "target": 0.73, "change": 0.26... | bbbp+plogp+qed | COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCCN(CCO)CC1 | COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCS(=O)(=O)CC1 | {
"plogp": {
"source": -2.91,
"target": 0.21,
"change": 3.12
},
"qed": {
"source": 0.48,
"target": 0.59,
"change": 0.11
},
"drd2": {
"source": 0.32,
"target": 0,
"change": -0.32
},
"bbbp": {
"source": 0.47,
"target": 0.73,
"change": 0.26
},
"mutagenicity... | 4 | train | seen | COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCS(=O)(=O)CC1 | bbbp+plogp+qed |
mumoinstruct:train:a09e89a5e35eb8e9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCNC1(C(=O)[O-])CCC([NH+]2CCC(C[NH+](C)C)CC2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CCNC1(C(=O)[O-])CCC([NH+]2CCC(C)(CC)CC2)C1 </SMILES> | {"source_smiles": "CCNC1(C(=O)[O-])CCC([NH+]2CCC(C[NH+](C)C)CC2)C1", "properties": {"plogp": {"source": -7.28, "target": -4.54, "change": 2.74}, "qed": {"source": 0.49, "target": 0.73, "change": 0.24}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.13, "target": 0.39, "change": 0.26}, "m... | bbbp+plogp+qed | CCNC1(C(=O)[O-])CCC([NH+]2CCC(C[NH+](C)C)CC2)C1 | CCNC1(C(=O)[O-])CCC([NH+]2CCC(C)(CC)CC2)C1 | {
"plogp": {
"source": -7.28,
"target": -4.54,
"change": 2.74
},
"qed": {
"source": 0.49,
"target": 0.73,
"change": 0.24
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.13,
"target": 0.39,
"change": 0.26
},
"mutagenicit... | 0 | train | seen | CCNC1(C(=O)[O-])CCC([NH+]2CCC(C)(CC)CC2)C1 | bbbp+plogp+qed |
mumoinstruct:train:51f0d31e289fa9ef | 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> CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(C(C)C)n3)C2)cc1 </SMILES> | {"source_smiles": "CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(N4C(C)COCC4C)n3)C2)cc1", "properties": {"plogp": {"source": -0.41, "target": 0.79, "change": 1.2}, "qed": {"source": 0.74, "target": 0.85, "change": 0.11}, "drd2": {"source": 0.02, "target": 0.0, "change": -0.02}, "bbbp": {"source": 0.48, "target": 0.85, "change": 0.37}... | bbbp+plogp+qed | CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(N4C(C)COCC4C)n3)C2)cc1 | CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(C(C)C)n3)C2)cc1 | {
"plogp": {
"source": -0.41,
"target": 0.79,
"change": 1.2
},
"qed": {
"source": 0.74,
"target": 0.85,
"change": 0.11
},
"drd2": {
"source": 0.02,
"target": 0,
"change": -0.02
},
"bbbp": {
"source": 0.48,
"target": 0.85,
"change": 0.37
},
"mutagenicity"... | 0 | train | seen | CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(C(C)C)n3)C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:e209b8b02df340ee | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OCC(O)CN1CCC(c2cc3c(-c4cncc(NCc5ccccc5)n4)ccnc3[nH]2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> CNC(=O)N1CCC(c2cc3c(-c4cncc(NCc5ccccc5)n4)ccnc3[nH]2)CC1 </SMILES> | {"source_smiles": "OCC(O)CN1CCC(c2cc3c(-c4cncc(NCc5ccccc5)n4)ccnc3[nH]2)CC1", "properties": {"plogp": {"source": 0.44, "target": 1.69, "change": 1.25}, "qed": {"source": 0.32, "target": 0.43, "change": 0.11}, "drd2": {"source": 0.27, "target": 0.02, "change": -0.25}, "bbbp": {"source": 0.53, "target": 0.79, "change": 0... | bbbp+plogp+qed | OCC(O)CN1CCC(c2cc3c(-c4cncc(NCc5ccccc5)n4)ccnc3[nH]2)CC1 | CNC(=O)N1CCC(c2cc3c(-c4cncc(NCc5ccccc5)n4)ccnc3[nH]2)CC1 | {
"plogp": {
"source": 0.44,
"target": 1.69,
"change": 1.25
},
"qed": {
"source": 0.32,
"target": 0.43,
"change": 0.11
},
"drd2": {
"source": 0.27,
"target": 0.02,
"change": -0.25
},
"bbbp": {
"source": 0.53,
"target": 0.79,
"change": 0.26
},
"mutagenici... | 1 | train | seen | CNC(=O)N1CCC(c2cc3c(-c4cncc(NCc5ccccc5)n4)ccnc3[nH]2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:be5fab6489ff1891 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1ncc2c1CCCC2[NH2+]CCCO </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only conta... | <SMILES> Cn1ncc2c1CCCC2[NH2+]CCCC(=O)N1Cc2ccccc2C1 </SMILES> | {"source_smiles": "Cn1ncc2c1CCCC2[NH2+]CCCO", "properties": {"plogp": {"source": -3.31, "target": -1.23, "change": 2.08}, "qed": {"source": 0.67, "target": 0.84, "change": 0.17}, "drd2": {"source": 0.07, "target": 0.1, "change": 0.03}, "bbbp": {"source": 0.57, "target": 0.93, "change": 0.36}, "mutagenicity": {"source":... | bbbp+plogp+qed | Cn1ncc2c1CCCC2[NH2+]CCCO | Cn1ncc2c1CCCC2[NH2+]CCCC(=O)N1Cc2ccccc2C1 | {
"plogp": {
"source": -3.31,
"target": -1.23,
"change": 2.08
},
"qed": {
"source": 0.67,
"target": 0.84,
"change": 0.17
},
"drd2": {
"source": 0.07,
"target": 0.1,
"change": 0.03
},
"bbbp": {
"source": 0.57,
"target": 0.93,
"change": 0.36
},
"mutagenici... | 5 | train | seen | Cn1ncc2c1CCCC2[NH2+]CCCC(=O)N1Cc2ccccc2C1 | bbbp+plogp+qed |
mumoinstruct:train:0b533588155892bd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1coc2c(C)c3oc(=O)c(CCC(=O)NC(CC(C)C)C(=O)[O-])c(C)c3cc12 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase Q... | <SMILES> CCCNC(=O)CCc1c(C)c2cc3c(C)coc3c(C)c2oc1=O </SMILES> | {"source_smiles": "Cc1coc2c(C)c3oc(=O)c(CCC(=O)NC(CC(C)C)C(=O)[O-])c(C)c3cc12", "properties": {"plogp": {"source": -0.18, "target": 1.75, "change": 1.93}, "qed": {"source": 0.6, "target": 0.71, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.5, "target": 0.9, "change": 0.4},... | bbbp+plogp+qed | Cc1coc2c(C)c3oc(=O)c(CCC(=O)NC(CC(C)C)C(=O)[O-])c(C)c3cc12 | CCCNC(=O)CCc1c(C)c2cc3c(C)coc3c(C)c2oc1=O | {
"plogp": {
"source": -0.18,
"target": 1.75,
"change": 1.93
},
"qed": {
"source": 0.6,
"target": 0.71,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.5,
"target": 0.9,
"change": 0.4
},
"mutagenicity": {
"s... | 1 | train | seen | CCCNC(=O)CCc1c(C)c2cc3c(C)coc3c(C)c2oc1=O | bbbp+plogp+qed |
mumoinstruct:train:ad10977ab2ef3bf2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CCOCCO)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCC(F)(F)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCN(CCOCCO)CC3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.01, "target": 1.38, "change": 1.39}, "qed": {"source": 0.34, "target": 0.59, "change": 0.25}, "drd2": {"source": 0.31, "target": 0.03, "change": -0.28}, "bbbp": {"source": 0.45, "target": 0.9, "chang... | bbbp+plogp+qed | CCc1ncnc(-c2ccc(C(=O)N3CCN(CCOCCO)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCC(F)(F)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.01,
"target": 1.38,
"change": 1.39
},
"qed": {
"source": 0.34,
"target": 0.59,
"change": 0.25
},
"drd2": {
"source": 0.31,
"target": 0.03,
"change": -0.28
},
"bbbp": {
"source": 0.45,
"target": 0.9,
"change": 0.45
},
"mutagenici... | 2 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCC(F)(F)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+plogp+qed |
mumoinstruct:train:5d5c4bdfddee1fea | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CC1CC(O)CO1)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> CC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 </SMILES> | {"source_smiles": "O=C(CC1CC(O)CO1)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1", "properties": {"plogp": {"source": -1.02, "target": 0.62, "change": 1.64}, "qed": {"source": 0.64, "target": 0.86, "change": 0.22}, "drd2": {"source": 0.28, "target": 0.96, "change": 0.68}, "bbbp": {"source": 0.76, "target": 0.97, "change": 0.21}... | bbbp+plogp+qed | O=C(CC1CC(O)CO1)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | CC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | {
"plogp": {
"source": -1.02,
"target": 0.62,
"change": 1.64
},
"qed": {
"source": 0.64,
"target": 0.86,
"change": 0.22
},
"drd2": {
"source": 0.28,
"target": 0.96,
"change": 0.68
},
"bbbp": {
"source": 0.76,
"target": 0.97,
"change": 0.21
},
"mutagenici... | 4 | train | seen | CC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:08da5e6405215e10 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COCC(C)NC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> OC(CNCCOc1ccccc1)COc1ccccc1 </SMILES> | {"source_smiles": "COCC(C)NC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1", "properties": {"plogp": {"source": -0.16, "target": 1.01, "change": 1.17}, "qed": {"source": 0.37, "target": 0.69, "change": 0.32}, "drd2": {"source": 0.09, "target": 0.3, "change": 0.21}, "bbbp": {"source": 0.23, "target": 0.52, "change": 0.29}, "mutage... | bbbp+plogp+qed | COCC(C)NC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1 | OC(CNCCOc1ccccc1)COc1ccccc1 | {
"plogp": {
"source": -0.16,
"target": 1.01,
"change": 1.17
},
"qed": {
"source": 0.37,
"target": 0.69,
"change": 0.32
},
"drd2": {
"source": 0.09,
"target": 0.3,
"change": 0.21
},
"bbbp": {
"source": 0.23,
"target": 0.52,
"change": 0.29
},
"mutagenicit... | 5 | train | seen | OC(CNCCOc1ccccc1)COc1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:9def0aeeef28b07f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(CCS(C)(=O)=O)C(=O)Nc1cccc(C(=O)[O-])c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> CN(CCS(C)(=O)=O)C(=O)Nc1cccc(Cl)c1 </SMILES> | {"source_smiles": "CN(CCS(C)(=O)=O)C(=O)Nc1cccc(C(=O)[O-])c1", "properties": {"plogp": {"source": -1.36, "target": 0.91, "change": 2.27}, "qed": {"source": 0.79, "target": 0.92, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.73, "target": 0.98, "change": 0.25}, "mutagenicit... | bbbp+plogp+qed | CN(CCS(C)(=O)=O)C(=O)Nc1cccc(C(=O)[O-])c1 | CN(CCS(C)(=O)=O)C(=O)Nc1cccc(Cl)c1 | {
"plogp": {
"source": -1.36,
"target": 0.91,
"change": 2.27
},
"qed": {
"source": 0.79,
"target": 0.92,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.73,
"target": 0.98,
"change": 0.25
},
"mutagenicity": {
... | 5 | train | seen | CN(CCS(C)(=O)=O)C(=O)Nc1cccc(Cl)c1 | bbbp+plogp+qed |
mumoinstruct:train:2790583fe21ec0e6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cc(NC(=O)NCC(C)[NH+]2CCCC2)cn1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> CCN1CCN(C(C)CNC(=O)Nc2cnn(CC)c2)CC1 </SMILES> | {"source_smiles": "CCn1cc(NC(=O)NCC(C)[NH+]2CCCC2)cn1", "properties": {"plogp": {"source": -2.86, "target": -0.46, "change": 2.4}, "qed": {"source": 0.71, "target": 0.82, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.05, "change": 0.04}, "bbbp": {"source": 0.43, "target": 0.93, "change": 0.5}, "mutagenicity": {... | bbbp+plogp+qed | CCn1cc(NC(=O)NCC(C)[NH+]2CCCC2)cn1 | CCN1CCN(C(C)CNC(=O)Nc2cnn(CC)c2)CC1 | {
"plogp": {
"source": -2.86,
"target": -0.46,
"change": 2.4
},
"qed": {
"source": 0.71,
"target": 0.82,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0.05,
"change": 0.04
},
"bbbp": {
"source": 0.43,
"target": 0.93,
"change": 0.5
},
"mutagenicit... | 4 | train | seen | CCN1CCN(C(C)CNC(=O)Nc2cnn(CC)c2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:91b359664d19fa18 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CC(NC(=O)CCNS(C)(=O)=O)CC[NH+]1Cc1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> CC1CC(NC(=O)COC2CCCC2)CC[NH+]1Cc1ccccc1 </SMILES> | {"source_smiles": "CC1CC(NC(=O)CCNS(C)(=O)=O)CC[NH+]1Cc1ccccc1", "properties": {"plogp": {"source": -3.12, "target": -1.66, "change": 1.46}, "qed": {"source": 0.63, "target": 0.83, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.42, "target": 0.78, "change": 0.36}, "mutagenic... | bbbp+plogp+qed | CC1CC(NC(=O)CCNS(C)(=O)=O)CC[NH+]1Cc1ccccc1 | CC1CC(NC(=O)COC2CCCC2)CC[NH+]1Cc1ccccc1 | {
"plogp": {
"source": -3.12,
"target": -1.66,
"change": 1.46
},
"qed": {
"source": 0.63,
"target": 0.83,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.42,
"target": 0.78,
"change": 0.36
},
"mutagenicity": {
... | 0 | train | seen | CC1CC(NC(=O)COC2CCCC2)CC[NH+]1Cc1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:49acefa1b6fde95d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C([O-])c1ccc2c(=O)[nH]c(N3CC[NH2+]CC3)nc2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> O=c1[nH]c(N2CC[NH2+]CC2)nc2cc(Cl)ccc12 </SMILES> | {"source_smiles": "O=C([O-])c1ccc2c(=O)[nH]c(N3CC[NH2+]CC3)nc2c1", "properties": {"plogp": {"source": -4.29, "target": -2.21, "change": 2.08}, "qed": {"source": 0.64, "target": 0.76, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.09, "target": 0.77, "change": 0.68}, "mutage... | bbbp+plogp+qed | O=C([O-])c1ccc2c(=O)[nH]c(N3CC[NH2+]CC3)nc2c1 | O=c1[nH]c(N2CC[NH2+]CC2)nc2cc(Cl)ccc12 | {
"plogp": {
"source": -4.29,
"target": -2.21,
"change": 2.08
},
"qed": {
"source": 0.64,
"target": 0.76,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.09,
"target": 0.77,
"change": 0.68
},
"mutagenicity": {
... | 2 | train | seen | O=c1[nH]c(N2CC[NH2+]CC2)nc2cc(Cl)ccc12 | bbbp+plogp+qed |
mumoinstruct:train:1e2f8097a2d7a902 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CC1Sc2ccccc2NC1=O)NCc1ccc(N2CCOCC2)[nH+]c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> O=C(CC1Sc2ccccc2NC1=O)NCc1ccccc1 </SMILES> | {"source_smiles": "O=C(CC1Sc2ccccc2NC1=O)NCc1ccc(N2CCOCC2)[nH+]c1", "properties": {"plogp": {"source": -1.26, "target": 1.17, "change": 2.43}, "qed": {"source": 0.8, "target": 0.91, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.73, "target": 0.97, "change": 0.24}, "mutagen... | bbbp+plogp+qed | O=C(CC1Sc2ccccc2NC1=O)NCc1ccc(N2CCOCC2)[nH+]c1 | O=C(CC1Sc2ccccc2NC1=O)NCc1ccccc1 | {
"plogp": {
"source": -1.26,
"target": 1.17,
"change": 2.43
},
"qed": {
"source": 0.8,
"target": 0.91,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.73,
"target": 0.97,
"change": 0.24
},
"mutagenicity": {
... | 5 | train | seen | O=C(CC1Sc2ccccc2NC1=O)NCc1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:6462b502a7ecd50f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NC(CC(=O)c1ccccc1)C(=O)O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only... | <SMILES> CC(=O)NC(CC(=O)c1ccccc1)c1ccccc1 </SMILES> | {"source_smiles": "CC(=O)NC(CC(=O)c1ccccc1)C(=O)O", "properties": {"plogp": {"source": 0.12, "target": 1.79, "change": 1.67}, "qed": {"source": 0.74, "target": 0.85, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.73, "target": 0.93, "change": 0.2}, "mutagenicity": {"source"... | bbbp+plogp+qed | CC(=O)NC(CC(=O)c1ccccc1)C(=O)O | CC(=O)NC(CC(=O)c1ccccc1)c1ccccc1 | {
"plogp": {
"source": 0.12,
"target": 1.79,
"change": 1.67
},
"qed": {
"source": 0.74,
"target": 0.85,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.73,
"target": 0.93,
"change": 0.2
},
"mutagenicity": {
... | 0 | train | seen | CC(=O)NC(CC(=O)c1ccccc1)c1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:58dce980f0559052 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCNC(C(=O)O)C3)c(F)cc2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(C4CC4)CC3)c(F)cc2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cn(C2CC2)c2cc(N3CCNC(C(=O)O)C3)c(F)cc2c1=O", "properties": {"plogp": {"source": -0.89, "target": 0.9, "change": 1.79}, "qed": {"source": 0.73, "target": 0.89, "change": 0.16}, "drd2": {"source": 0.02, "target": 0.47, "change": 0.45}, "bbbp": {"source": 0.3, "target": 0.55, "change": 0.25}, "m... | bbbp+plogp+qed | O=C(O)c1cn(C2CC2)c2cc(N3CCNC(C(=O)O)C3)c(F)cc2c1=O | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C4CC4)CC3)c(F)cc2c1=O | {
"plogp": {
"source": -0.89,
"target": 0.9,
"change": 1.79
},
"qed": {
"source": 0.73,
"target": 0.89,
"change": 0.16
},
"drd2": {
"source": 0.02,
"target": 0.47,
"change": 0.45
},
"bbbp": {
"source": 0.3,
"target": 0.55,
"change": 0.25
},
"mutagenicity... | 1 | train | seen | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C4CC4)CC3)c(F)cc2c1=O | bbbp+plogp+qed |
mumoinstruct:train:9f47e53dcc77cf69 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(CNC(=O)NC2CC[NH+](C)CC2)c(OCC2CCOC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> Cc1ccc(CNC(=O)c2cc(C)oc2C)c(OCC2CCOC2)c1 </SMILES> | {"source_smiles": "Cc1ccc(CNC(=O)NC2CC[NH+](C)CC2)c(OCC2CCOC2)c1", "properties": {"plogp": {"source": -1.77, "target": 1.26, "change": 3.03}, "qed": {"source": 0.7, "target": 0.87, "change": 0.17}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.53, "target": 0.87, "change": 0.34}, "mutag... | bbbp+plogp+qed | Cc1ccc(CNC(=O)NC2CC[NH+](C)CC2)c(OCC2CCOC2)c1 | Cc1ccc(CNC(=O)c2cc(C)oc2C)c(OCC2CCOC2)c1 | {
"plogp": {
"source": -1.77,
"target": 1.26,
"change": 3.03
},
"qed": {
"source": 0.7,
"target": 0.87,
"change": 0.17
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.53,
"target": 0.87,
"change": 0.34
},
"mutagenicity"... | 4 | train | seen | Cc1ccc(CNC(=O)c2cc(C)oc2C)c(OCC2CCOC2)c1 | bbbp+plogp+qed |
mumoinstruct:train:710cdde2df86f4c6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCS(=O)C1CCCCC1NC(=O)NC1CC[NH+](C2CC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> CCS(=O)C1CCCCC1NC(=O)NC1CC(C)C1 </SMILES> | {"source_smiles": "CCS(=O)C1CCCCC1NC(=O)NC1CC[NH+](C2CC2)CC1", "properties": {"plogp": {"source": -3.39, "target": -0.89, "change": 2.5}, "qed": {"source": 0.68, "target": 0.83, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.56, "target": 0.97, "change": 0.41}, "mutagenicit... | bbbp+plogp+qed | CCS(=O)C1CCCCC1NC(=O)NC1CC[NH+](C2CC2)CC1 | CCS(=O)C1CCCCC1NC(=O)NC1CC(C)C1 | {
"plogp": {
"source": -3.39,
"target": -0.89,
"change": 2.5
},
"qed": {
"source": 0.68,
"target": 0.83,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.56,
"target": 0.97,
"change": 0.41
},
"mutagenicity": {
... | 4 | train | seen | CCS(=O)C1CCCCC1NC(=O)NC1CC(C)C1 | bbbp+plogp+qed |
mumoinstruct:train:56bf01f95c30e95e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and ... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCC(C)CC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.37, "target": 0.95, "change": 1.32}, "qed": {"source": 0.42, "target": 0.53, "change": 0.11}, "drd2": {"source": 0.1, "target": 0.31, "change": 0.21}, "bbbp": {"source": 0.54, "target": 0.82, ... | bbbp+plogp+qed | CCc1ncnc(-c2ccc(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCC(C)CC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.37,
"target": 0.95,
"change": 1.32
},
"qed": {
"source": 0.42,
"target": 0.53,
"change": 0.11
},
"drd2": {
"source": 0.1,
"target": 0.31,
"change": 0.21
},
"bbbp": {
"source": 0.54,
"target": 0.82,
"change": 0.28
},
"mutagenicit... | 5 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCC(C)CC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+plogp+qed |
mumoinstruct:train:7816315fc9d4ec28 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCNc1ccc(C#Cc2c(CC)ncnc2-c2ccc(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(F)c2)cn1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) an... | <SMILES> CCNc1ccc(C#Cc2c(CC)ncnc2-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(F)c2)cn1 </SMILES> | {"source_smiles": "CCNc1ccc(C#Cc2c(CC)ncnc2-c2ccc(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(F)c2)cn1", "properties": {"plogp": {"source": 0.17, "target": 1.69, "change": 1.52}, "qed": {"source": 0.37, "target": 0.49, "change": 0.12}, "drd2": {"source": 0.09, "target": 0.3, "change": 0.21}, "bbbp": {"source": 0.43, "target": 0.77,... | bbbp+plogp+qed | CCNc1ccc(C#Cc2c(CC)ncnc2-c2ccc(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(F)c2)cn1 | CCNc1ccc(C#Cc2c(CC)ncnc2-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(F)c2)cn1 | {
"plogp": {
"source": 0.17,
"target": 1.69,
"change": 1.52
},
"qed": {
"source": 0.37,
"target": 0.49,
"change": 0.12
},
"drd2": {
"source": 0.09,
"target": 0.3,
"change": 0.21
},
"bbbp": {
"source": 0.43,
"target": 0.77,
"change": 0.34
},
"mutagenicity... | 2 | train | seen | CCNc1ccc(C#Cc2c(CC)ncnc2-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(F)c2)cn1 | bbbp+plogp+qed |
mumoinstruct:train:578fc5c7cfd6bebd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)c1n[nH]c2ccc(NC(=O)N3CC[NH+](C4CC4)CC3)cc12 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> COC(=O)c1n[nH]c2ccc(NC(=O)N3CCCC4CCCC43)cc12 </SMILES> | {"source_smiles": "COC(=O)c1n[nH]c2ccc(NC(=O)N3CC[NH+](C4CC4)CC3)cc12", "properties": {"plogp": {"source": -1.91, "target": 0.6, "change": 2.51}, "qed": {"source": 0.7, "target": 0.82, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.66, "target": 0.99, "change": 0.33}, "muta... | bbbp+plogp+qed | COC(=O)c1n[nH]c2ccc(NC(=O)N3CC[NH+](C4CC4)CC3)cc12 | COC(=O)c1n[nH]c2ccc(NC(=O)N3CCCC4CCCC43)cc12 | {
"plogp": {
"source": -1.91,
"target": 0.6,
"change": 2.51
},
"qed": {
"source": 0.7,
"target": 0.82,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.66,
"target": 0.99,
"change": 0.33
},
"mutagenicity": {
... | 1 | train | seen | COC(=O)c1n[nH]c2ccc(NC(=O)N3CCCC4CCCC43)cc12 | bbbp+plogp+qed |
mumoinstruct:train:dbe3f5364e6a86ae | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCC(=CC(=O)[O-])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(-n3cccn3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCC(=CC(=O)[O-])CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -1.6, "target": -0.3, "change": 1.3}, "qed": {"source": 0.74, "target": 0.93, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.66, "target": 0.92, "change": 0.26}, ... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCC(=CC(=O)[O-])CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(-n3cccn3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.6,
"target": -0.3,
"change": 1.3
},
"qed": {
"source": 0.74,
"target": 0.93,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.66,
"target": 0.92,
"change": 0.26
},
"mutagenicity": {
... | 5 | train | seen | CC(=O)NCC1CN(c2ccc(-n3cccn3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:b892654390df69be | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccn(C)c(=O)c1NC(=O)C(=O)NCC[NH+]1CCC(C)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> Cc1ccn(C)c(=O)c1NC(=O)C(=O)NCCC1CC2CCC1C2 </SMILES> | {"source_smiles": "Cc1ccn(C)c(=O)c1NC(=O)C(=O)NCC[NH+]1CCC(C)CC1", "properties": {"plogp": {"source": -3.08, "target": -1.92, "change": 1.16}, "qed": {"source": 0.62, "target": 0.82, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.39, "target": 0.97, "change": 0.58}, "mutagen... | bbbp+plogp+qed | Cc1ccn(C)c(=O)c1NC(=O)C(=O)NCC[NH+]1CCC(C)CC1 | Cc1ccn(C)c(=O)c1NC(=O)C(=O)NCCC1CC2CCC1C2 | {
"plogp": {
"source": -3.08,
"target": -1.92,
"change": 1.16
},
"qed": {
"source": 0.62,
"target": 0.82,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.39,
"target": 0.97,
"change": 0.58
},
"mutagenicity": {
... | 1 | train | seen | Cc1ccn(C)c(=O)c1NC(=O)C(=O)NCCC1CC2CCC1C2 | bbbp+plogp+qed |
mumoinstruct:train:b41d8e73d1fcc50e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2ncc(F)c(CCN3CC(O)C(CNCc4nc5c(cc4Cl)OCC(=O)N5)C3)c2n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase... | <SMILES> COc1ccc2ncc(F)c(CCN3CC(O)C(CNCc4ccc(F)cc4)C3)c2n1 </SMILES> | {"source_smiles": "COc1ccc2ncc(F)c(CCN3CC(O)C(CNCc4nc5c(cc4Cl)OCC(=O)N5)C3)c2n1", "properties": {"plogp": {"source": -1.38, "target": -0.16, "change": 1.22}, "qed": {"source": 0.41, "target": 0.57, "change": 0.16}, "drd2": {"source": 0.14, "target": 0.66, "change": 0.52}, "bbbp": {"source": 0.5, "target": 0.75, "change... | bbbp+plogp+qed | COc1ccc2ncc(F)c(CCN3CC(O)C(CNCc4nc5c(cc4Cl)OCC(=O)N5)C3)c2n1 | COc1ccc2ncc(F)c(CCN3CC(O)C(CNCc4ccc(F)cc4)C3)c2n1 | {
"plogp": {
"source": -1.38,
"target": -0.16,
"change": 1.22
},
"qed": {
"source": 0.41,
"target": 0.57,
"change": 0.16
},
"drd2": {
"source": 0.14,
"target": 0.66,
"change": 0.52
},
"bbbp": {
"source": 0.5,
"target": 0.75,
"change": 0.25
},
"mutagenici... | 2 | train | seen | COc1ccc2ncc(F)c(CCN3CC(O)C(CNCc4ccc(F)cc4)C3)c2n1 | bbbp+plogp+qed |
mumoinstruct:train:fafdd12b15cab6c1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(Nc2nc(N)nc(N)n2)c(Br)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only... | <SMILES> Cc1ccc(Nc2nc(C)cc(C)n2)c(Br)c1 </SMILES> | {"source_smiles": "Cc1ccc(Nc2nc(N)nc(N)n2)c(Br)c1", "properties": {"plogp": {"source": 0.71, "target": 2.4, "change": 1.69}, "qed": {"source": 0.78, "target": 0.91, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.71, "target": 0.98, "change": 0.27}, "mutagenicity": {"sour... | bbbp+plogp+qed | Cc1ccc(Nc2nc(N)nc(N)n2)c(Br)c1 | Cc1ccc(Nc2nc(C)cc(C)n2)c(Br)c1 | {
"plogp": {
"source": 0.71,
"target": 2.4,
"change": 1.69
},
"qed": {
"source": 0.78,
"target": 0.91,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.71,
"target": 0.98,
"change": 0.27
},
"mutagenicity":... | 2 | train | seen | Cc1ccc(Nc2nc(C)cc(C)n2)c(Br)c1 | bbbp+plogp+qed |
mumoinstruct:train:83c41d3bcab90710 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOc1ccc(C(=O)NNC(=O)NC2CCC([NH+](C)C)C2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> CCOc1ccc(C(=O)NNC(=O)NC2CCCC(C)C2)cc1 </SMILES> | {"source_smiles": "CCOc1ccc(C(=O)NNC(=O)NC2CCC([NH+](C)C)C2)cc1", "properties": {"plogp": {"source": -2.23, "target": 0.68, "change": 2.91}, "qed": {"source": 0.58, "target": 0.75, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.45, "target": 0.9, "change": 0.45}, "mutagenic... | bbbp+plogp+qed | CCOc1ccc(C(=O)NNC(=O)NC2CCC([NH+](C)C)C2)cc1 | CCOc1ccc(C(=O)NNC(=O)NC2CCCC(C)C2)cc1 | {
"plogp": {
"source": -2.23,
"target": 0.68,
"change": 2.91
},
"qed": {
"source": 0.58,
"target": 0.75,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.45,
"target": 0.9,
"change": 0.45
},
"mutagenicity": {
... | 4 | train | seen | CCOc1ccc(C(=O)NNC(=O)NC2CCCC(C)C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:f293cfa63f904a1c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cccc(C=C(C(=O)NC2CCC([NH+](C)C)C2)n2nnnc2C)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> CCNC(=O)C(=Cc1cccc(OC)c1)n1nnnc1C </SMILES> | {"source_smiles": "COc1cccc(C=C(C(=O)NC2CCC([NH+](C)C)C2)n2nnnc2C)c1", "properties": {"plogp": {"source": -2.79, "target": -0.15, "change": 2.64}, "qed": {"source": 0.71, "target": 0.83, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.35, "target": 0.88, "change": 0.53}, "mu... | bbbp+plogp+qed | COc1cccc(C=C(C(=O)NC2CCC([NH+](C)C)C2)n2nnnc2C)c1 | CCNC(=O)C(=Cc1cccc(OC)c1)n1nnnc1C | {
"plogp": {
"source": -2.79,
"target": -0.15,
"change": 2.64
},
"qed": {
"source": 0.71,
"target": 0.83,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.35,
"target": 0.88,
"change": 0.53
},
"mutagenicity": {
... | 2 | train | seen | CCNC(=O)C(=Cc1cccc(OC)c1)n1nnnc1C | bbbp+plogp+qed |
mumoinstruct:train:3f23f04dba56db85 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1C(C(O)c2ccc(O)c(O)c2)CCCN1Cc1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> O=C1C(C(O)c2cccc(C(F)(F)F)c2)CCCN1Cc1ccccc1 </SMILES> | {"source_smiles": "O=C1C(C(O)c2ccc(O)c(O)c2)CCCN1Cc1ccccc1", "properties": {"plogp": {"source": 0.31, "target": 1.49, "change": 1.18}, "qed": {"source": 0.75, "target": 0.89, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.54, "target": 0.98, "change": 0.44}, "mutagenicit... | bbbp+plogp+qed | O=C1C(C(O)c2ccc(O)c(O)c2)CCCN1Cc1ccccc1 | O=C1C(C(O)c2cccc(C(F)(F)F)c2)CCCN1Cc1ccccc1 | {
"plogp": {
"source": 0.31,
"target": 1.49,
"change": 1.18
},
"qed": {
"source": 0.75,
"target": 0.89,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.54,
"target": 0.98,
"change": 0.44
},
"mutagenicity"... | 5 | train | seen | O=C1C(C(O)c2cccc(C(F)(F)F)c2)CCCN1Cc1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:9a50a738dfeb8abb | 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> Cc1[nH]c2c(c1Cc1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 </SMILES> | {"source_smiles": "NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -29.03, "target": -18.64, "change": 10.39}, "qed": {"source": 0.25, "target": 0.53, "change": 0.28}, "drd2": {"source": 0.03, "target": 0.8, "change": 0.77}, "bbbp": {"source":... | bbbp+plogp+qed | NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Cc1[nH]c2c(c1Cc1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | {
"plogp": {
"source": -29.03,
"target": -18.64,
"change": 10.39
},
"qed": {
"source": 0.25,
"target": 0.53,
"change": 0.28
},
"drd2": {
"source": 0.03,
"target": 0.8,
"change": 0.77
},
"bbbp": {
"source": 0.62,
"target": 0.93,
"change": 0.31
},
"mutagen... | 0 | train | seen | Cc1[nH]c2c(c1Cc1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | bbbp+plogp+qed |
mumoinstruct:train:7649784dba5dd879 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (pena... | <SMILES> CCC(=O)NCCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4", "properties": {"plogp": {"source": -28.81, "target": -19.12, "change": 9.69}, "qed": {"source": 0.26, "target": 0.4, "change": 0.14}, "drd2": {"source": 0.04, "target": 0.36, "change": 0.32}, "bbbp": {"source": 0.5... | bbbp+plogp+qed | Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 | CCC(=O)NCCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -28.81,
"target": -19.12,
"change": 9.69
},
"qed": {
"source": 0.26,
"target": 0.4,
"change": 0.14
},
"drd2": {
"source": 0.04,
"target": 0.36,
"change": 0.32
},
"bbbp": {
"source": 0.57,
"target": 0.86,
"change": 0.29
},
"mutageni... | 1 | train | seen | CCC(=O)NCCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | bbbp+plogp+qed |
mumoinstruct:train:850c15f69e206faf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOc1ccc(C#Cc2ccc(CC(C)NC(=O)CS(C)(=O)=O)cc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> CCOc1ccc(C#Cc2ccc(CC(C)NC(=O)OC)cc2)cc1 </SMILES> | {"source_smiles": "CCOc1ccc(C#Cc2ccc(CC(C)NC(=O)CS(C)(=O)=O)cc2)cc1", "properties": {"plogp": {"source": 0.62, "target": 1.69, "change": 1.07}, "qed": {"source": 0.73, "target": 0.84, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.5, "target": 0.71, "change": 0.21}, "muta... | bbbp+plogp+qed | CCOc1ccc(C#Cc2ccc(CC(C)NC(=O)CS(C)(=O)=O)cc2)cc1 | CCOc1ccc(C#Cc2ccc(CC(C)NC(=O)OC)cc2)cc1 | {
"plogp": {
"source": 0.62,
"target": 1.69,
"change": 1.07
},
"qed": {
"source": 0.73,
"target": 0.84,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.5,
"target": 0.71,
"change": 0.21
},
"mutagenicity": ... | 2 | train | seen | CCOc1ccc(C#Cc2ccc(CC(C)NC(=O)OC)cc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:db7da3e70cd9d8b3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(C[NH+]1CCCC(O)C1)N1CCN(c2cnccn2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> O=C(CC1CCCC(O)C1)N1CCN(c2cnccn2)CC1 </SMILES> | {"source_smiles": "O=C(C[NH+]1CCCC(O)C1)N1CCN(c2cnccn2)CC1", "properties": {"plogp": {"source": -4.24, "target": -0.8, "change": 3.44}, "qed": {"source": 0.69, "target": 0.9, "change": 0.21}, "drd2": {"source": 0.02, "target": 0.01, "change": -0.01}, "bbbp": {"source": 0.51, "target": 0.96, "change": 0.45}, "mutagenici... | bbbp+plogp+qed | O=C(C[NH+]1CCCC(O)C1)N1CCN(c2cnccn2)CC1 | O=C(CC1CCCC(O)C1)N1CCN(c2cnccn2)CC1 | {
"plogp": {
"source": -4.24,
"target": -0.8,
"change": 3.44
},
"qed": {
"source": 0.69,
"target": 0.9,
"change": 0.21
},
"drd2": {
"source": 0.02,
"target": 0.01,
"change": -0.01
},
"bbbp": {
"source": 0.51,
"target": 0.96,
"change": 0.45
},
"mutagenici... | 1 | train | seen | O=C(CC1CCCC(O)C1)N1CCN(c2cnccn2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:f70dbffec347d95f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)CCNS(=O)(=O)C1=CN=C(C2NNC(c3ccc(F)cc3)O2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> Cc1ccc(CNS(=O)(=O)C2=CN=C(C3NNC(c4ccc(F)cc4)O3)C2)s1 </SMILES> | {"source_smiles": "C[NH+](C)CCNS(=O)(=O)C1=CN=C(C2NNC(c3ccc(F)cc3)O2)C1", "properties": {"plogp": {"source": -4.55, "target": -1.24, "change": 3.31}, "qed": {"source": 0.48, "target": 0.67, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.22, "target": 0.72, "change": 0.5}, "... | bbbp+plogp+qed | C[NH+](C)CCNS(=O)(=O)C1=CN=C(C2NNC(c3ccc(F)cc3)O2)C1 | Cc1ccc(CNS(=O)(=O)C2=CN=C(C3NNC(c4ccc(F)cc4)O3)C2)s1 | {
"plogp": {
"source": -4.55,
"target": -1.24,
"change": 3.31
},
"qed": {
"source": 0.48,
"target": 0.67,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.22,
"target": 0.72,
"change": 0.5
},
"mutagenicity": {
... | 5 | train | seen | Cc1ccc(CNS(=O)(=O)C2=CN=C(C3NNC(c4ccc(F)cc4)O3)C2)s1 | bbbp+plogp+qed |
mumoinstruct:train:5a19339a0d4e4b57 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(c1cncnc1)C1C[NH+]2CCN1CC2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only c... | <SMILES> Nc1ccc(C(c2cncnc2)C2C[NH+]3CCN2CC3)cc1 </SMILES> | {"source_smiles": "NC(c1cncnc1)C1C[NH+]2CCN1CC2", "properties": {"plogp": {"source": -6.22, "target": -4.31, "change": 1.91}, "qed": {"source": 0.61, "target": 0.77, "change": 0.16}, "drd2": {"source": 0.04, "target": 0.06, "change": 0.02}, "bbbp": {"source": 0.13, "target": 0.44, "change": 0.31}, "mutagenicity": {"sou... | bbbp+plogp+qed | NC(c1cncnc1)C1C[NH+]2CCN1CC2 | Nc1ccc(C(c2cncnc2)C2C[NH+]3CCN2CC3)cc1 | {
"plogp": {
"source": -6.22,
"target": -4.31,
"change": 1.91
},
"qed": {
"source": 0.61,
"target": 0.77,
"change": 0.16
},
"drd2": {
"source": 0.04,
"target": 0.06,
"change": 0.02
},
"bbbp": {
"source": 0.13,
"target": 0.44,
"change": 0.31
},
"mutagenic... | 4 | train | seen | Nc1ccc(C(c2cncnc2)C2C[NH+]3CCN2CC3)cc1 | bbbp+plogp+qed |
mumoinstruct:train:fc8df24218c3a973 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1nn(C)cc1NC(=O)C(=O)N1CCC2CCC(C1)[NH+]2C(C)C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CCc1nn(C)cc1NC(=O)C(=O)N1CCC(c2ccccc2)C1 </SMILES> | {"source_smiles": "CCc1nn(C)cc1NC(=O)C(=O)N1CCC2CCC(C1)[NH+]2C(C)C", "properties": {"plogp": {"source": -7.95, "target": -0.04, "change": 7.91}, "qed": {"source": 0.75, "target": 0.88, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.53, "target": 0.98, "change": 0.45}, "m... | bbbp+plogp+qed | CCc1nn(C)cc1NC(=O)C(=O)N1CCC2CCC(C1)[NH+]2C(C)C | CCc1nn(C)cc1NC(=O)C(=O)N1CCC(c2ccccc2)C1 | {
"plogp": {
"source": -7.95,
"target": -0.04,
"change": 7.91
},
"qed": {
"source": 0.75,
"target": 0.88,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.53,
"target": 0.98,
"change": 0.45
},
"mutagenicit... | 2 | train | seen | CCc1nn(C)cc1NC(=O)C(=O)N1CCC(c2ccccc2)C1 | bbbp+plogp+qed |
mumoinstruct:train:cc2e6119fdb6aaf5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2c(c1)CC(C(=O)NCCc1ccc(S(N)(=O)=O)cc1)CO2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> COc1ccc2c(c1)CC(C(=O)NCc1ccc(F)cc1)CO2 </SMILES> | {"source_smiles": "COc1ccc2c(c1)CC(C(=O)NCCc1ccc(S(N)(=O)=O)cc1)CO2", "properties": {"plogp": {"source": -0.09, "target": 1.16, "change": 1.25}, "qed": {"source": 0.77, "target": 0.94, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.73, "target": 0.96, "change": 0.23}, "muta... | bbbp+plogp+qed | COc1ccc2c(c1)CC(C(=O)NCCc1ccc(S(N)(=O)=O)cc1)CO2 | COc1ccc2c(c1)CC(C(=O)NCc1ccc(F)cc1)CO2 | {
"plogp": {
"source": -0.09,
"target": 1.16,
"change": 1.25
},
"qed": {
"source": 0.77,
"target": 0.94,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.73,
"target": 0.96,
"change": 0.23
},
"mutagenicity": {
... | 4 | train | seen | COc1ccc2c(c1)CC(C(=O)NCc1ccc(F)cc1)CO2 | bbbp+plogp+qed |
mumoinstruct:train:551d36ce397b7ab4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(Cn1cc[nH+]c1)NC(=O)Nc1ccc2nc(N3CCOCC3)oc2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> CC(C)C(C)NC(=O)Nc1ccc2nc(N3CCOCC3)oc2c1 </SMILES> | {"source_smiles": "CC(Cn1cc[nH+]c1)NC(=O)Nc1ccc2nc(N3CCOCC3)oc2c1", "properties": {"plogp": {"source": -1.39, "target": 0.69, "change": 2.08}, "qed": {"source": 0.71, "target": 0.9, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.61, "target": 0.96, "change": 0.35}, "mutagen... | bbbp+plogp+qed | CC(Cn1cc[nH+]c1)NC(=O)Nc1ccc2nc(N3CCOCC3)oc2c1 | CC(C)C(C)NC(=O)Nc1ccc2nc(N3CCOCC3)oc2c1 | {
"plogp": {
"source": -1.39,
"target": 0.69,
"change": 2.08
},
"qed": {
"source": 0.71,
"target": 0.9,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.61,
"target": 0.96,
"change": 0.35
},
"mutagenicity": {
... | 0 | train | seen | CC(C)C(C)NC(=O)Nc1ccc2nc(N3CCOCC3)oc2c1 | bbbp+plogp+qed |
mumoinstruct:train:3734c3ccea808b74 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH2+]CCn1ccnc1C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain a v... | <SMILES> CC[NH2+]CCn1ccnc1-c1ccc(C)cc1 </SMILES> | {"source_smiles": "CC[NH2+]CCn1ccnc1C", "properties": {"plogp": {"source": -2.8, "target": -0.6, "change": 2.2}, "qed": {"source": 0.6, "target": 0.77, "change": 0.17}, "drd2": {"source": 0.02, "target": 0.0, "change": -0.02}, "bbbp": {"source": 0.24, "target": 0.58, "change": 0.34}, "mutagenicity": {"source": 0.2, "ta... | bbbp+plogp+qed | CC[NH2+]CCn1ccnc1C | CC[NH2+]CCn1ccnc1-c1ccc(C)cc1 | {
"plogp": {
"source": -2.8,
"target": -0.6,
"change": 2.2
},
"qed": {
"source": 0.6,
"target": 0.77,
"change": 0.17
},
"drd2": {
"source": 0.02,
"target": 0,
"change": -0.02
},
"bbbp": {
"source": 0.24,
"target": 0.58,
"change": 0.34
},
"mutagenicity": ... | 1 | train | seen | CC[NH2+]CCn1ccnc1-c1ccc(C)cc1 | bbbp+plogp+qed |
mumoinstruct:train:be6d635ffbf35251 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)C[NH+]1CCC(N2CC[NH2+]CC2)CC1C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> CC(C)C[NH+]1CCC(N2CCOCC2)CC1C </SMILES> | {"source_smiles": "CC(C)C[NH+]1CCC(N2CC[NH2+]CC2)CC1C", "properties": {"plogp": {"source": -5.88, "target": -3.3, "change": 2.58}, "qed": {"source": 0.65, "target": 0.77, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.52, "target": 0.79, "change": 0.27}, "mutagenicity": {... | bbbp+plogp+qed | CC(C)C[NH+]1CCC(N2CC[NH2+]CC2)CC1C | CC(C)C[NH+]1CCC(N2CCOCC2)CC1C | {
"plogp": {
"source": -5.88,
"target": -3.3,
"change": 2.58
},
"qed": {
"source": 0.65,
"target": 0.77,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.52,
"target": 0.79,
"change": 0.27
},
"mutagenicity"... | 1 | train | seen | CC(C)C[NH+]1CCC(N2CCOCC2)CC1C | bbbp+plogp+qed |
mumoinstruct:train:35e172b1b0cdacd6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> [NH3+]CCCNC(=O)c1ccc(Br)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only co... | <SMILES> O=C(NCCC1CC1)c1ccc(Br)nc1 </SMILES> | {"source_smiles": "[NH3+]CCCNC(=O)c1ccc(Br)nc1", "properties": {"plogp": {"source": -1.27, "target": 1.26, "change": 2.53}, "qed": {"source": 0.6, "target": 0.85, "change": 0.25}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.68, "target": 0.98, "change": 0.3}, "mutagenicity": {"source": 0... | bbbp+plogp+qed | [NH3+]CCCNC(=O)c1ccc(Br)nc1 | O=C(NCCC1CC1)c1ccc(Br)nc1 | {
"plogp": {
"source": -1.27,
"target": 1.26,
"change": 2.53
},
"qed": {
"source": 0.6,
"target": 0.85,
"change": 0.25
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.68,
"target": 0.98,
"change": 0.3
},
"mutagenicity": {
... | 4 | train | seen | O=C(NCCC1CC1)c1ccc(Br)nc1 | bbbp+plogp+qed |
mumoinstruct:train:19bc08f31e98b099 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(CCCO)NC(=O)N(Cc1ccccc1)C1CC[NH+](C)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> CC(CCCO)NC(=O)N(Cc1ccccc1)C1CC1 </SMILES> | {"source_smiles": "CC(CCCO)NC(=O)N(Cc1ccccc1)C1CC[NH+](C)CC1", "properties": {"plogp": {"source": -1.6, "target": 0.89, "change": 2.49}, "qed": {"source": 0.7, "target": 0.8, "change": 0.1}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.48, "target": 0.98, "change": 0.5}, "mutagenicity": {... | bbbp+plogp+qed | CC(CCCO)NC(=O)N(Cc1ccccc1)C1CC[NH+](C)CC1 | CC(CCCO)NC(=O)N(Cc1ccccc1)C1CC1 | {
"plogp": {
"source": -1.6,
"target": 0.89,
"change": 2.49
},
"qed": {
"source": 0.7,
"target": 0.8,
"change": 0.1
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.48,
"target": 0.98,
"change": 0.5
},
"mutagenicity": {
"so... | 2 | train | seen | CC(CCCO)NC(=O)N(Cc1ccccc1)C1CC1 | bbbp+plogp+qed |
mumoinstruct:train:b6299a812af2244b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(CC(N)=O)[NH2+]C(C)C1CN(C)CCO1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> CC(C)CC(C)[NH2+]C(C)C1CN(C)CCO1 </SMILES> | {"source_smiles": "CC(CC(N)=O)[NH2+]C(C)C1CN(C)CCO1", "properties": {"plogp": {"source": -4.55, "target": -2.98, "change": 1.57}, "qed": {"source": 0.61, "target": 0.75, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.55, "target": 0.81, "change": 0.26}, "mutagenicity": {"so... | bbbp+plogp+qed | CC(CC(N)=O)[NH2+]C(C)C1CN(C)CCO1 | CC(C)CC(C)[NH2+]C(C)C1CN(C)CCO1 | {
"plogp": {
"source": -4.55,
"target": -2.98,
"change": 1.57
},
"qed": {
"source": 0.61,
"target": 0.75,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.55,
"target": 0.81,
"change": 0.26
},
"mutagenicity": {
... | 1 | train | seen | CC(C)CC(C)[NH2+]C(C)C1CN(C)CCO1 | bbbp+plogp+qed |
mumoinstruct:train:c164ae2eb7b8dd04 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=c1cccc2n1CC1CC2CN(CC(O)CN2CC3CC(C2)c2cccc(=O)n2C3)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> O=c1cccc2n1CC1CC2CN(Cc2cccc(O)c2)C1 </SMILES> | {"source_smiles": "O=c1cccc2n1CC1CC2CN(CC(O)CN2CC3CC(C2)c2cccc(=O)n2C3)C1", "properties": {"plogp": {"source": -10.25, "target": -7.84, "change": 2.41}, "qed": {"source": 0.77, "target": 0.92, "change": 0.15}, "drd2": {"source": 0.06, "target": 0.33, "change": 0.27}, "bbbp": {"source": 0.5, "target": 0.96, "change": 0.... | bbbp+plogp+qed | O=c1cccc2n1CC1CC2CN(CC(O)CN2CC3CC(C2)c2cccc(=O)n2C3)C1 | O=c1cccc2n1CC1CC2CN(Cc2cccc(O)c2)C1 | {
"plogp": {
"source": -10.25,
"target": -7.84,
"change": 2.41
},
"qed": {
"source": 0.77,
"target": 0.92,
"change": 0.15
},
"drd2": {
"source": 0.06,
"target": 0.33,
"change": 0.27
},
"bbbp": {
"source": 0.5,
"target": 0.96,
"change": 0.46
},
"mutagenic... | 2 | train | seen | O=c1cccc2n1CC1CC2CN(Cc2cccc(O)c2)C1 | bbbp+plogp+qed |
mumoinstruct:train:914be9c008d07958 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NNC(=O)c1ccoc1C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> Cc1cc(C)c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)c(C)c1 </SMILES> | {"source_smiles": "Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NNC(=O)c1ccoc1C", "properties": {"plogp": {"source": 0.04, "target": 1.82, "change": 1.78}, "qed": {"source": 0.73, "target": 0.85, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.25, "target": 0.83, "change": 0.58}, "mutag... | bbbp+plogp+qed | Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NNC(=O)c1ccoc1C | Cc1cc(C)c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)c(C)c1 | {
"plogp": {
"source": 0.04,
"target": 1.82,
"change": 1.78
},
"qed": {
"source": 0.73,
"target": 0.85,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.25,
"target": 0.83,
"change": 0.58
},
"mutagenicity": {
... | 2 | train | seen | Cc1cc(C)c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)c(C)c1 | bbbp+plogp+qed |
mumoinstruct:train:923166cd1fe1a36a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)Nc1ccccc1N1CCN(CC(O)COCCOc2ccc(Br)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CCc1ccccc1N1CCN(CC(O)COCCOc2ccc(Br)cc2)CC1 </SMILES> | {"source_smiles": "CS(=O)(=O)Nc1ccccc1N1CCN(CC(O)COCCOc2ccc(Br)cc2)CC1", "properties": {"plogp": {"source": 0.51, "target": 1.52, "change": 1.01}, "qed": {"source": 0.43, "target": 0.55, "change": 0.12}, "drd2": {"source": 0.1, "target": 0.8, "change": 0.7}, "bbbp": {"source": 0.61, "target": 0.84, "change": 0.23}, "mu... | bbbp+plogp+qed | CS(=O)(=O)Nc1ccccc1N1CCN(CC(O)COCCOc2ccc(Br)cc2)CC1 | CCc1ccccc1N1CCN(CC(O)COCCOc2ccc(Br)cc2)CC1 | {
"plogp": {
"source": 0.51,
"target": 1.52,
"change": 1.01
},
"qed": {
"source": 0.43,
"target": 0.55,
"change": 0.12
},
"drd2": {
"source": 0.1,
"target": 0.8,
"change": 0.7
},
"bbbp": {
"source": 0.61,
"target": 0.84,
"change": 0.23
},
"mutagenicity":... | 4 | train | seen | CCc1ccccc1N1CCN(CC(O)COCCOc2ccc(Br)cc2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:7d91c7808184cb29 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C([O-])c1cccc(S(=O)(=O)NCC2COc3ccccc3O2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> O=S(=O)(NCC1COc2ccccc2O1)c1ccc(Cl)cc1 </SMILES> | {"source_smiles": "O=C([O-])c1cccc(S(=O)(=O)NCC2COc3ccccc3O2)c1", "properties": {"plogp": {"source": -1.31, "target": 0.91, "change": 2.22}, "qed": {"source": 0.83, "target": 0.93, "change": 0.1}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.47, "target": 0.82, "change": 0.35}, "mutagen... | bbbp+plogp+qed | O=C([O-])c1cccc(S(=O)(=O)NCC2COc3ccccc3O2)c1 | O=S(=O)(NCC1COc2ccccc2O1)c1ccc(Cl)cc1 | {
"plogp": {
"source": -1.31,
"target": 0.91,
"change": 2.22
},
"qed": {
"source": 0.83,
"target": 0.93,
"change": 0.1
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.47,
"target": 0.82,
"change": 0.35
},
"mutagenicity":... | 4 | train | seen | O=S(=O)(NCC1COc2ccccc2O1)c1ccc(Cl)cc1 | bbbp+plogp+qed |
mumoinstruct:train:924cfea6fc6299a0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc(CSc2ncn[nH]2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc(-c2ccccc2)cc1 </SMILES> | {"source_smiles": "CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc(CSc2ncn[nH]2)cc1", "properties": {"plogp": {"source": 1.18, "target": 2.61, "change": 1.43}, "qed": {"source": 0.45, "target": 0.56, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.49, "target": 0.77, "change": 0.28}... | bbbp+plogp+qed | CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc(CSc2ncn[nH]2)cc1 | CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc(-c2ccccc2)cc1 | {
"plogp": {
"source": 1.18,
"target": 2.61,
"change": 1.43
},
"qed": {
"source": 0.45,
"target": 0.56,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.49,
"target": 0.77,
"change": 0.28
},
"mutagenicity":... | 2 | train | seen | CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc(-c2ccccc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:99a60d8013f01db6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> [NH3+]C1CC1NC(=O)c1n[nH]c(C2CC2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> CC1CCCC1NC(=O)c1n[nH]c(C2CC2)n1 </SMILES> | {"source_smiles": "[NH3+]C1CC1NC(=O)c1n[nH]c(C2CC2)n1", "properties": {"plogp": {"source": -3.84, "target": -0.78, "change": 3.06}, "qed": {"source": 0.58, "target": 0.83, "change": 0.25}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.44, "target": 0.92, "change": 0.48}, "mutagenicity": ... | bbbp+plogp+qed | [NH3+]C1CC1NC(=O)c1n[nH]c(C2CC2)n1 | CC1CCCC1NC(=O)c1n[nH]c(C2CC2)n1 | {
"plogp": {
"source": -3.84,
"target": -0.78,
"change": 3.06
},
"qed": {
"source": 0.58,
"target": 0.83,
"change": 0.25
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.44,
"target": 0.92,
"change": 0.48
},
"mutagenicity... | 5 | train | seen | CC1CCCC1NC(=O)c1n[nH]c(C2CC2)n1 | bbbp+plogp+qed |
mumoinstruct:train:3a3837405e4f71c8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)NCCC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(O)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QE... | <SMILES> CN1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(O)c1 </SMILES> | {"source_smiles": "CS(=O)(=O)NCCC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(O)c1", "properties": {"plogp": {"source": 0.61, "target": 1.63, "change": 1.02}, "qed": {"source": 0.56, "target": 0.71, "change": 0.15}, "drd2": {"source": 0.01, "target": 0.54, "change": 0.53}, "bbbp": {"source": 0.3, "target": 0.88, "change": 0.... | bbbp+plogp+qed | CS(=O)(=O)NCCC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(O)c1 | CN1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(O)c1 | {
"plogp": {
"source": 0.61,
"target": 1.63,
"change": 1.02
},
"qed": {
"source": 0.56,
"target": 0.71,
"change": 0.15
},
"drd2": {
"source": 0.01,
"target": 0.54,
"change": 0.53
},
"bbbp": {
"source": 0.3,
"target": 0.88,
"change": 0.58
},
"mutagenicity... | 2 | train | seen | CN1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(O)c1 | bbbp+plogp+qed |
mumoinstruct:train:58dce0d9b8ba63e6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CSc1cccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc4nc([O-])oc4c3)C2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> CSc1cccc(NC(=O)C2CCCN(S(=O)(=O)c3ccccc3)C2)c1 </SMILES> | {"source_smiles": "CSc1cccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc4nc([O-])oc4c3)C2)c1", "properties": {"plogp": {"source": 0.18, "target": 1.64, "change": 1.46}, "qed": {"source": 0.6, "target": 0.79, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.7, "target": 0.91, "change": 0.21}, ... | bbbp+plogp+qed | CSc1cccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc4nc([O-])oc4c3)C2)c1 | CSc1cccc(NC(=O)C2CCCN(S(=O)(=O)c3ccccc3)C2)c1 | {
"plogp": {
"source": 0.18,
"target": 1.64,
"change": 1.46
},
"qed": {
"source": 0.6,
"target": 0.79,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.7,
"target": 0.91,
"change": 0.21
},
"mutagenicity": {
"... | 2 | train | seen | CSc1cccc(NC(=O)C2CCCN(S(=O)(=O)c3ccccc3)C2)c1 | bbbp+plogp+qed |
mumoinstruct:train:a15367850149f972 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+](CC)C1CCN(C(=O)NCc2cccc(-n3cccn3)c2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CC1(C)CN(C(=O)NCc2cccc(-n3cccn3)c2)CCS1 </SMILES> | {"source_smiles": "CC[NH+](CC)C1CCN(C(=O)NCc2cccc(-n3cccn3)c2)C1", "properties": {"plogp": {"source": -1.58, "target": 0.96, "change": 2.54}, "qed": {"source": 0.83, "target": 0.94, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.5, "target": 0.96, "change": 0.46}, "mutageni... | bbbp+plogp+qed | CC[NH+](CC)C1CCN(C(=O)NCc2cccc(-n3cccn3)c2)C1 | CC1(C)CN(C(=O)NCc2cccc(-n3cccn3)c2)CCS1 | {
"plogp": {
"source": -1.58,
"target": 0.96,
"change": 2.54
},
"qed": {
"source": 0.83,
"target": 0.94,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.5,
"target": 0.96,
"change": 0.46
},
"mutagenicity": {
... | 0 | train | seen | CC1(C)CN(C(=O)NCc2cccc(-n3cccn3)c2)CCS1 | bbbp+plogp+qed |
mumoinstruct:train:49a2e9abc82e3c49 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)c1ccc2c(C(=O)NCC(O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) ... | <SMILES> O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c2ccccc12 </SMILES> | {"source_smiles": "CS(=O)(=O)c1ccc2c(C(=O)NCC(O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1", "properties": {"plogp": {"source": 0.35, "target": 1.62, "change": 1.27}, "qed": {"source": 0.38, "target": 0.49, "change": 0.11}, "drd2": {"source": 0.42, "target": 0.92, "change": 0.5}, "bbbp": {"source": 0.36, "target": 0.7... | bbbp+plogp+qed | CS(=O)(=O)c1ccc2c(C(=O)NCC(O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1 | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c2ccccc12 | {
"plogp": {
"source": 0.35,
"target": 1.62,
"change": 1.27
},
"qed": {
"source": 0.38,
"target": 0.49,
"change": 0.11
},
"drd2": {
"source": 0.42,
"target": 0.92,
"change": 0.5
},
"bbbp": {
"source": 0.36,
"target": 0.74,
"change": 0.38
},
"mutagenicity... | 5 | train | seen | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c2ccccc12 | bbbp+plogp+qed |
mumoinstruct:train:fae1c984e1bad435 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(C1CC(N2CCN(c3ncccn3)CC2)CN1C1OC(CO)C(O)C(O)C1O)N1CCC(F)(F)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and incr... | <SMILES> NC(=O)N1CC(N2CCN(c3ncccn3)CC2)CC1C(=O)N1CCC(F)(F)C1 </SMILES> | {"source_smiles": "O=C(C1CC(N2CCN(c3ncccn3)CC2)CN1C1OC(CO)C(O)C(O)C1O)N1CCC(F)(F)C1", "properties": {"plogp": {"source": -4.96, "target": -2.23, "change": 2.73}, "qed": {"source": 0.33, "target": 0.75, "change": 0.42}, "drd2": {"source": 0.07, "target": 0.4, "change": 0.33}, "bbbp": {"source": 0.43, "target": 0.92, "ch... | bbbp+plogp+qed | O=C(C1CC(N2CCN(c3ncccn3)CC2)CN1C1OC(CO)C(O)C(O)C1O)N1CCC(F)(F)C1 | NC(=O)N1CC(N2CCN(c3ncccn3)CC2)CC1C(=O)N1CCC(F)(F)C1 | {
"plogp": {
"source": -4.96,
"target": -2.23,
"change": 2.73
},
"qed": {
"source": 0.33,
"target": 0.75,
"change": 0.42
},
"drd2": {
"source": 0.07,
"target": 0.4,
"change": 0.33
},
"bbbp": {
"source": 0.43,
"target": 0.92,
"change": 0.49
},
"mutagenici... | 2 | train | seen | NC(=O)N1CC(N2CCN(c3ncccn3)CC2)CC1C(=O)N1CCC(F)(F)C1 | bbbp+plogp+qed |
mumoinstruct:train:106d1f3d94aa8946 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(c2cc(NCCO)nc(N)n2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only c... | <SMILES> CN1CCN(c2cc(NCc3ccc(Cl)cc3)nc(N)n2)CC1 </SMILES> | {"source_smiles": "CN1CCN(c2cc(NCCO)nc(N)n2)CC1", "properties": {"plogp": {"source": -1.24, "target": 0.99, "change": 2.23}, "qed": {"source": 0.65, "target": 0.89, "change": 0.24}, "drd2": {"source": 0.31, "target": 0.03, "change": -0.28}, "bbbp": {"source": 0.71, "target": 0.95, "change": 0.24}, "mutagenicity": {"sou... | bbbp+plogp+qed | CN1CCN(c2cc(NCCO)nc(N)n2)CC1 | CN1CCN(c2cc(NCc3ccc(Cl)cc3)nc(N)n2)CC1 | {
"plogp": {
"source": -1.24,
"target": 0.99,
"change": 2.23
},
"qed": {
"source": 0.65,
"target": 0.89,
"change": 0.24
},
"drd2": {
"source": 0.31,
"target": 0.03,
"change": -0.28
},
"bbbp": {
"source": 0.71,
"target": 0.95,
"change": 0.24
},
"mutagenic... | 2 | train | seen | CN1CCN(c2cc(NCc3ccc(Cl)cc3)nc(N)n2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:90c00ff6f974fc25 | 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(C(=O)NCCO)cc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(C)cc21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(C(=O)NCCO)cc21", "properties": {"plogp": {"source": -0.25, "target": 1.05, "change": 1.3}, "qed": {"source": 0.75, "target": 0.89, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.2, "target": 0.59, "change": 0.39}, "mutagenicity... | bbbp+plogp+qed | CCn1cc(C(=O)O)c(=O)c2cc(F)c(C(=O)NCCO)cc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(C)cc21 | {
"plogp": {
"source": -0.25,
"target": 1.05,
"change": 1.3
},
"qed": {
"source": 0.75,
"target": 0.89,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.2,
"target": 0.59,
"change": 0.39
},
"mutagenicity": {
... | 1 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(C)cc21 | bbbp+plogp+qed |
mumoinstruct:train:200c92a7fa4dfccb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC(NC(=O)N1CCC2CCC(C1)[NH+]2C)C(=O)[O-] </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> CCC(NC(=O)N1CCC2CCC(C1)[NH+]2C)C(=O)Nc1ccccc1 </SMILES> | {"source_smiles": "CCC(NC(=O)N1CCC2CCC(C1)[NH+]2C)C(=O)[O-]", "properties": {"plogp": {"source": -9.9, "target": -6.65, "change": 3.25}, "qed": {"source": 0.62, "target": 0.76, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.22, "target": 0.6, "change": 0.38}, "mutagenicity"... | bbbp+plogp+qed | CCC(NC(=O)N1CCC2CCC(C1)[NH+]2C)C(=O)[O-] | CCC(NC(=O)N1CCC2CCC(C1)[NH+]2C)C(=O)Nc1ccccc1 | {
"plogp": {
"source": -9.9,
"target": -6.65,
"change": 3.25
},
"qed": {
"source": 0.62,
"target": 0.76,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.22,
"target": 0.6,
"change": 0.38
},
"mutagenicity": {
... | 5 | train | seen | CCC(NC(=O)N1CCC2CCC(C1)[NH+]2C)C(=O)Nc1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:8b041051edb11a70 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1Cc2ccc(NS(=O)(=O)c3ccc4c(c3)NC(=O)CO4)cc2N1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> O=C1COc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2N1 </SMILES> | {"source_smiles": "O=C1Cc2ccc(NS(=O)(=O)c3ccc4c(c3)NC(=O)CO4)cc2N1", "properties": {"plogp": {"source": 0.06, "target": 1.31, "change": 1.25}, "qed": {"source": 0.76, "target": 0.9, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.47, "target": 0.74, "change": 0.27}, "mutagen... | bbbp+plogp+qed | O=C1Cc2ccc(NS(=O)(=O)c3ccc4c(c3)NC(=O)CO4)cc2N1 | O=C1COc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2N1 | {
"plogp": {
"source": 0.06,
"target": 1.31,
"change": 1.25
},
"qed": {
"source": 0.76,
"target": 0.9,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.47,
"target": 0.74,
"change": 0.27
},
"mutagenicity": {
... | 0 | train | seen | O=C1COc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2N1 | bbbp+plogp+qed |
mumoinstruct:train:55e14091c8f4a732 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(CC(=O)O)S(=O)(=O)c1ccc2nc(O)c(O)nc2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> CN(CC(=O)O)S(=O)(=O)c1ccc2ccccc2c1 </SMILES> | {"source_smiles": "CN(CC(=O)O)S(=O)(=O)c1ccc2nc(O)c(O)nc2c1", "properties": {"plogp": {"source": -1.21, "target": 0.98, "change": 2.19}, "qed": {"source": 0.7, "target": 0.92, "change": 0.22}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.26, "target": 0.51, "change": 0.25}, "mutagenicity"... | bbbp+plogp+qed | CN(CC(=O)O)S(=O)(=O)c1ccc2nc(O)c(O)nc2c1 | CN(CC(=O)O)S(=O)(=O)c1ccc2ccccc2c1 | {
"plogp": {
"source": -1.21,
"target": 0.98,
"change": 2.19
},
"qed": {
"source": 0.7,
"target": 0.92,
"change": 0.22
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.26,
"target": 0.51,
"change": 0.25
},
"mutagenicity": {
... | 2 | train | seen | CN(CC(=O)O)S(=O)(=O)c1ccc2ccccc2c1 | bbbp+plogp+qed |
mumoinstruct:train:6ab9c46b89a89e66 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCNS3(=O)=O)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CC(=O)NCC1CN(c2ccc(-n3cccn3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCNS3(=O)=O)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -2.04, "target": -0.3, "change": 1.74}, "qed": {"source": 0.77, "target": 0.93, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.53, "target": 0.92, "change": 0.39}, "mutag... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCNS3(=O)=O)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(-n3cccn3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -2.04,
"target": -0.3,
"change": 1.74
},
"qed": {
"source": 0.77,
"target": 0.93,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.53,
"target": 0.92,
"change": 0.39
},
"mutagenicity": {
... | 5 | train | seen | CC(=O)NCC1CN(c2ccc(-n3cccn3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:bb1625d296e32991 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNS(=O)(=O)c1cccc2nsnc12 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only conta... | <SMILES> CC1CCC(NS(=O)(=O)c2cccc3nsnc23)CC1 </SMILES> | {"source_smiles": "CNS(=O)(=O)c1cccc2nsnc12", "properties": {"plogp": {"source": -0.33, "target": 1.0, "change": 1.33}, "qed": {"source": 0.82, "target": 0.95, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.68, "target": 0.9, "change": 0.22}, "mutagenicity": {"source": 0.1,... | bbbp+plogp+qed | CNS(=O)(=O)c1cccc2nsnc12 | CC1CCC(NS(=O)(=O)c2cccc3nsnc23)CC1 | {
"plogp": {
"source": -0.33,
"target": 1,
"change": 1.33
},
"qed": {
"source": 0.82,
"target": 0.95,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.68,
"target": 0.9,
"change": 0.22
},
"mutagenicity": {
"s... | 4 | train | seen | CC1CCC(NS(=O)(=O)c2cccc3nsnc23)CC1 | bbbp+plogp+qed |
mumoinstruct:train:2a9eac9e9fa79bea | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(c1cccc(-c2ncc[nH]2)c1)N1CCC(CO)C(O)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> Cc1ccccc1-c1cccc(C(=O)N2CCC(CO)C(O)C2)c1 </SMILES> | {"source_smiles": "O=C(c1cccc(-c2ncc[nH]2)c1)N1CCC(CO)C(O)C1", "properties": {"plogp": {"source": -1.04, "target": 0.53, "change": 1.57}, "qed": {"source": 0.79, "target": 0.91, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.63, "target": 0.93, "change": 0.3}, "mutagenicity... | bbbp+plogp+qed | O=C(c1cccc(-c2ncc[nH]2)c1)N1CCC(CO)C(O)C1 | Cc1ccccc1-c1cccc(C(=O)N2CCC(CO)C(O)C2)c1 | {
"plogp": {
"source": -1.04,
"target": 0.53,
"change": 1.57
},
"qed": {
"source": 0.79,
"target": 0.91,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.63,
"target": 0.93,
"change": 0.3
},
"mutagenicity": {
... | 2 | train | seen | Cc1ccccc1-c1cccc(C(=O)N2CCC(CO)C(O)C2)c1 | bbbp+plogp+qed |
mumoinstruct:train:a04912480126cf76 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCCC[NH+]1CCCCCC1)c1cnc(C2CCCO2)s1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> Cc1cccc(C)c1CCNC(=O)c1cnc(C2CCCO2)s1 </SMILES> | {"source_smiles": "O=C(NCCC[NH+]1CCCCCC1)c1cnc(C2CCCO2)s1", "properties": {"plogp": {"source": -5.36, "target": 1.04, "change": 6.4}, "qed": {"source": 0.77, "target": 0.91, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.28, "target": 0.95, "change": 0.67}, "mutagenicity"... | bbbp+plogp+qed | O=C(NCCC[NH+]1CCCCCC1)c1cnc(C2CCCO2)s1 | Cc1cccc(C)c1CCNC(=O)c1cnc(C2CCCO2)s1 | {
"plogp": {
"source": -5.36,
"target": 1.04,
"change": 6.4
},
"qed": {
"source": 0.77,
"target": 0.91,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.28,
"target": 0.95,
"change": 0.67
},
"mutagenicity":... | 2 | train | seen | Cc1cccc(C)c1CCNC(=O)c1cnc(C2CCCO2)s1 | bbbp+plogp+qed |
mumoinstruct:train:a0da4053e72f6aed | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(OCC2CNCCC2c2ccc(F)cc2)ccc1OC1OC(C(=O)O)C(O)C(O)C1O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QE... | <SMILES> COc1cc(OCC2CNCCC2c2ccc(F)cc2)ccc1O </SMILES> | {"source_smiles": "COc1cc(OCC2CNCCC2c2ccc(F)cc2)ccc1OC1OC(C(=O)O)C(O)C(O)C1O", "properties": {"plogp": {"source": -2.14, "target": 0.92, "change": 3.06}, "qed": {"source": 0.35, "target": 0.88, "change": 0.53}, "drd2": {"source": 0.04, "target": 0.67, "change": 0.63}, "bbbp": {"source": 0.37, "target": 0.93, "change": ... | bbbp+plogp+qed | COc1cc(OCC2CNCCC2c2ccc(F)cc2)ccc1OC1OC(C(=O)O)C(O)C(O)C1O | COc1cc(OCC2CNCCC2c2ccc(F)cc2)ccc1O | {
"plogp": {
"source": -2.14,
"target": 0.92,
"change": 3.06
},
"qed": {
"source": 0.35,
"target": 0.88,
"change": 0.53
},
"drd2": {
"source": 0.04,
"target": 0.67,
"change": 0.63
},
"bbbp": {
"source": 0.37,
"target": 0.93,
"change": 0.56
},
"mutagenici... | 0 | train | seen | COc1cc(OCC2CNCCC2c2ccc(F)cc2)ccc1O | bbbp+plogp+qed |
mumoinstruct:train:3c80ff8207e40c34 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COCC(O)C[NH+]1CCC(NC(=O)N2CCC([N+]3=CCCC3)C2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> CCC1CCC(NC(=O)N2CCC([N+]3=CCCC3)C2)CC1 </SMILES> | {"source_smiles": "COCC(O)C[NH+]1CCC(NC(=O)N2CCC([N+]3=CCCC3)C2)CC1", "properties": {"plogp": {"source": -4.98, "target": -0.53, "change": 4.45}, "qed": {"source": 0.52, "target": 0.8, "change": 0.28}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.12, "target": 0.94, "change": 0.82}, "m... | bbbp+plogp+qed | COCC(O)C[NH+]1CCC(NC(=O)N2CCC([N+]3=CCCC3)C2)CC1 | CCC1CCC(NC(=O)N2CCC([N+]3=CCCC3)C2)CC1 | {
"plogp": {
"source": -4.98,
"target": -0.53,
"change": 4.45
},
"qed": {
"source": 0.52,
"target": 0.8,
"change": 0.28
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.12,
"target": 0.94,
"change": 0.82
},
"mutagenicity... | 1 | train | seen | CCC1CCC(NC(=O)N2CCC([N+]3=CCCC3)C2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:46a32a4c12a85f91 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Cn1nnc(-c2ccccc2)n1)N1CCCC(c2[nH]cc[nH+]2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> O=C(Cn1nnc(-c2ccccc2)n1)N1CCC2CCCCC2C1 </SMILES> | {"source_smiles": "O=C(Cn1nnc(-c2ccccc2)n1)N1CCCC(c2[nH]cc[nH+]2)C1", "properties": {"plogp": {"source": -1.66, "target": 0.28, "change": 1.94}, "qed": {"source": 0.76, "target": 0.87, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.64, "target": 0.99, "change": 0.35}, "muta... | bbbp+plogp+qed | O=C(Cn1nnc(-c2ccccc2)n1)N1CCCC(c2[nH]cc[nH+]2)C1 | O=C(Cn1nnc(-c2ccccc2)n1)N1CCC2CCCCC2C1 | {
"plogp": {
"source": -1.66,
"target": 0.28,
"change": 1.94
},
"qed": {
"source": 0.76,
"target": 0.87,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.64,
"target": 0.99,
"change": 0.35
},
"mutagenicity": {
... | 5 | train | seen | O=C(Cn1nnc(-c2ccccc2)n1)N1CCC2CCCCC2C1 | bbbp+plogp+qed |
mumoinstruct:train:fbd9a701a400a7d1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNS(=O)(=O)c1cccc(C(=O)NCC(c2ccco2)N(C)C)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> CN(C)C(CNC(=O)c1cccc(C(F)(F)F)c1)c1ccco1 </SMILES> | {"source_smiles": "CNS(=O)(=O)c1cccc(C(=O)NCC(c2ccco2)N(C)C)c1", "properties": {"plogp": {"source": -0.19, "target": 1.35, "change": 1.54}, "qed": {"source": 0.78, "target": 0.92, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.56, "target": 0.98, "change": 0.42}, "mutagen... | bbbp+plogp+qed | CNS(=O)(=O)c1cccc(C(=O)NCC(c2ccco2)N(C)C)c1 | CN(C)C(CNC(=O)c1cccc(C(F)(F)F)c1)c1ccco1 | {
"plogp": {
"source": -0.19,
"target": 1.35,
"change": 1.54
},
"qed": {
"source": 0.78,
"target": 0.92,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.56,
"target": 0.98,
"change": 0.42
},
"mutagenicity"... | 2 | train | seen | CN(C)C(CNC(=O)c1cccc(C(F)(F)F)c1)c1ccco1 | bbbp+plogp+qed |
mumoinstruct:train:1112a3be448ca870 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1cc2c(c(Cl)c1O)CCCN(C(=S)NCCc1ccc(Cl)cc1)C2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> S=C(NCCc1ccc(Cl)cc1)N1CCc2ccccc2C1 </SMILES> | {"source_smiles": "Oc1cc2c(c(Cl)c1O)CCCN(C(=S)NCCc1ccc(Cl)cc1)C2", "properties": {"plogp": {"source": -1.41, "target": 2.41, "change": 3.82}, "qed": {"source": 0.52, "target": 0.86, "change": 0.34}, "drd2": {"source": 0.35, "target": 0.03, "change": -0.32}, "bbbp": {"source": 0.42, "target": 0.95, "change": 0.53}, "mut... | bbbp+plogp+qed | Oc1cc2c(c(Cl)c1O)CCCN(C(=S)NCCc1ccc(Cl)cc1)C2 | S=C(NCCc1ccc(Cl)cc1)N1CCc2ccccc2C1 | {
"plogp": {
"source": -1.41,
"target": 2.41,
"change": 3.82
},
"qed": {
"source": 0.52,
"target": 0.86,
"change": 0.34
},
"drd2": {
"source": 0.35,
"target": 0.03,
"change": -0.32
},
"bbbp": {
"source": 0.42,
"target": 0.95,
"change": 0.53
},
"mutagenic... | 1 | train | seen | S=C(NCCc1ccc(Cl)cc1)N1CCc2ccccc2C1 | bbbp+plogp+qed |
mumoinstruct:train:3cb60dfb99f55d99 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)C1OC(Oc2cnc(N3CCN(C4CNC(C(=O)N5CCC(F)(F)C5)C4)CC3)nc2)C(O)C(O)C1O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) a... | <SMILES> O=C(C1CC(N2CCN(c3ncccn3)CC2)CN1)N1CCC(F)(F)C1 </SMILES> | {"source_smiles": "O=C(O)C1OC(Oc2cnc(N3CCN(C4CNC(C(=O)N5CCC(F)(F)C5)C4)CC3)nc2)C(O)C(O)C1O", "properties": {"plogp": {"source": -5.23, "target": -2.02, "change": 3.21}, "qed": {"source": 0.25, "target": 0.82, "change": 0.57}, "drd2": {"source": 0.06, "target": 0.69, "change": 0.63}, "bbbp": {"source": 0.28, "target": 0... | bbbp+plogp+qed | O=C(O)C1OC(Oc2cnc(N3CCN(C4CNC(C(=O)N5CCC(F)(F)C5)C4)CC3)nc2)C(O)C(O)C1O | O=C(C1CC(N2CCN(c3ncccn3)CC2)CN1)N1CCC(F)(F)C1 | {
"plogp": {
"source": -5.23,
"target": -2.02,
"change": 3.21
},
"qed": {
"source": 0.25,
"target": 0.82,
"change": 0.57
},
"drd2": {
"source": 0.06,
"target": 0.69,
"change": 0.63
},
"bbbp": {
"source": 0.28,
"target": 0.93,
"change": 0.65
},
"mutagenic... | 2 | train | seen | O=C(C1CC(N2CCN(c3ncccn3)CC2)CN1)N1CCC(F)(F)C1 | 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(C)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 </SMILES> | {"source_smiles": "CNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1NC", "properties": {"plogp": {"source": -1.34, "target": 1.26, "change": 2.6}, "qed": {"source": 0.73, "target": 0.85, "change": 0.12}, "drd2": {"source": 0.1, "target": 0.44, "change": 0.34}, "bbbp": {"source": 0.22, "target": 0.68, "change": 0.46}, "muta... | bbbp+plogp+qed | CNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1NC | CC(C)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | {
"plogp": {
"source": -1.34,
"target": 1.26,
"change": 2.6
},
"qed": {
"source": 0.73,
"target": 0.85,
"change": 0.12
},
"drd2": {
"source": 0.1,
"target": 0.44,
"change": 0.34
},
"bbbp": {
"source": 0.22,
"target": 0.68,
"change": 0.46
},
"mutagenicity... | 5 | train | seen | CC(C)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:5170771f8fe75aa9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOC(=O)c1ccc(-n2c(C)cc(C=C3C(=O)NC(=S)N(C)C3=O)c2C)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> CCOC(=O)c1ccc(-n2c(C)cc(C=C3SC(=O)N(C)C3=O)c2C)cc1 </SMILES> | {"source_smiles": "CCOC(=O)c1ccc(-n2c(C)cc(C=C3C(=O)NC(=S)N(C)C3=O)c2C)cc1", "properties": {"plogp": {"source": 0.93, "target": 2.07, "change": 1.14}, "qed": {"source": 0.36, "target": 0.59, "change": 0.23}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.57, "target": 0.96, "change": 0.39},... | bbbp+plogp+qed | CCOC(=O)c1ccc(-n2c(C)cc(C=C3C(=O)NC(=S)N(C)C3=O)c2C)cc1 | CCOC(=O)c1ccc(-n2c(C)cc(C=C3SC(=O)N(C)C3=O)c2C)cc1 | {
"plogp": {
"source": 0.93,
"target": 2.07,
"change": 1.14
},
"qed": {
"source": 0.36,
"target": 0.59,
"change": 0.23
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.57,
"target": 0.96,
"change": 0.39
},
"mutagenicity": {
... | 2 | train | seen | CCOC(=O)c1ccc(-n2c(C)cc(C=C3SC(=O)N(C)C3=O)c2C)cc1 | bbbp+plogp+qed |
mumoinstruct:train:7bff8a4e199e39c1 | 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)NCc3ccc(Cl)cc3)cc2CC1C </SMILES> | {"source_smiles": "CC(=O)N1c2ccc(S(=O)(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc2CC1C", "properties": {"plogp": {"source": -0.37, "target": 1.22, "change": 1.59}, "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": 0.91, "change": 0.25... | bbbp+plogp+qed | CC(=O)N1c2ccc(S(=O)(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc2CC1C | CC(=O)N1c2ccc(S(=O)(=O)NCc3ccc(Cl)cc3)cc2CC1C | {
"plogp": {
"source": -0.37,
"target": 1.22,
"change": 1.59
},
"qed": {
"source": 0.7,
"target": 0.89,
"change": 0.19
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.66,
"target": 0.91,
"change": 0.25
},
"mutagenicity"... | 0 | train | seen | CC(=O)N1c2ccc(S(=O)(=O)NCc3ccc(Cl)cc3)cc2CC1C | bbbp+plogp+qed |
mumoinstruct:train:22ca3161fcfa9a45 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)cc1S(=O)(=O)N(C)C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> Cc1cc(Cl)ccc1NC(=O)CN1CCN(C(=O)c2ccco2)CC1 </SMILES> | {"source_smiles": "Cc1ccc(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)cc1S(=O)(=O)N(C)C", "properties": {"plogp": {"source": 0.34, "target": 1.63, "change": 1.29}, "qed": {"source": 0.73, "target": 0.91, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.76, "target": 0.98, "change": 0.22}, ... | bbbp+plogp+qed | Cc1ccc(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)cc1S(=O)(=O)N(C)C | Cc1cc(Cl)ccc1NC(=O)CN1CCN(C(=O)c2ccco2)CC1 | {
"plogp": {
"source": 0.34,
"target": 1.63,
"change": 1.29
},
"qed": {
"source": 0.73,
"target": 0.91,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.76,
"target": 0.98,
"change": 0.22
},
"mutagenicity": {
... | 5 | train | seen | Cc1cc(Cl)ccc1NC(=O)CN1CCN(C(=O)c2ccco2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:320e2cb99ff5033c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C[NH+]1CCCCC1)NC(=O)Nc1c(F)cccc1Br </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> CCC(C)NC(=O)Nc1c(F)cccc1Br </SMILES> | {"source_smiles": "CC(C[NH+]1CCCCC1)NC(=O)Nc1c(F)cccc1Br", "properties": {"plogp": {"source": -1.22, "target": 1.6, "change": 2.82}, "qed": {"source": 0.76, "target": 0.88, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.78, "target": 0.99, "change": 0.21}, "mutagenicity"... | bbbp+plogp+qed | CC(C[NH+]1CCCCC1)NC(=O)Nc1c(F)cccc1Br | CCC(C)NC(=O)Nc1c(F)cccc1Br | {
"plogp": {
"source": -1.22,
"target": 1.6,
"change": 2.82
},
"qed": {
"source": 0.76,
"target": 0.88,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.78,
"target": 0.99,
"change": 0.21
},
"mutagenicity"... | 1 | train | seen | CCC(C)NC(=O)Nc1c(F)cccc1Br | bbbp+plogp+qed |
mumoinstruct:train:6a20f13fe9d50e48 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)[NH+]1CCN(C(=O)C2Cc3[nH+]c[nH]c3CN2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> CC1CN(C(=O)C2Cc3[nH+]c[nH]c3CN2)CC(C)O1 </SMILES> | {"source_smiles": "CC(C)[NH+]1CCN(C(=O)C2Cc3[nH+]c[nH]c3CN2)CC1", "properties": {"plogp": {"source": -5.92, "target": -4.07, "change": 1.85}, "qed": {"source": 0.58, "target": 0.72, "change": 0.14}, "drd2": {"source": 0.04, "target": 0.02, "change": -0.02}, "bbbp": {"source": 0.11, "target": 0.59, "change": 0.48}, "mut... | bbbp+plogp+qed | CC(C)[NH+]1CCN(C(=O)C2Cc3[nH+]c[nH]c3CN2)CC1 | CC1CN(C(=O)C2Cc3[nH+]c[nH]c3CN2)CC(C)O1 | {
"plogp": {
"source": -5.92,
"target": -4.07,
"change": 1.85
},
"qed": {
"source": 0.58,
"target": 0.72,
"change": 0.14
},
"drd2": {
"source": 0.04,
"target": 0.02,
"change": -0.02
},
"bbbp": {
"source": 0.11,
"target": 0.59,
"change": 0.48
},
"mutageni... | 4 | train | seen | CC1CN(C(=O)C2Cc3[nH+]c[nH]c3CN2)CC(C)O1 | bbbp+plogp+qed |
mumoinstruct:train:393dfd10cc1da3e5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(S(=O)(=O)N2CCCCC2C)cc1C(=O)NCC(C)(C)C[NH+](C)C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> Cc1ccc(CNC(=O)c2cc(S(=O)(=O)N3CCCCC3C)ccc2C)cc1 </SMILES> | {"source_smiles": "Cc1ccc(S(=O)(=O)N2CCCCC2C)cc1C(=O)NCC(C)(C)C[NH+](C)C", "properties": {"plogp": {"source": -1.08, "target": 1.84, "change": 2.92}, "qed": {"source": 0.71, "target": 0.83, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.37, "target": 0.77, "change": 0.4}, "... | bbbp+plogp+qed | Cc1ccc(S(=O)(=O)N2CCCCC2C)cc1C(=O)NCC(C)(C)C[NH+](C)C | Cc1ccc(CNC(=O)c2cc(S(=O)(=O)N3CCCCC3C)ccc2C)cc1 | {
"plogp": {
"source": -1.08,
"target": 1.84,
"change": 2.92
},
"qed": {
"source": 0.71,
"target": 0.83,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.37,
"target": 0.77,
"change": 0.4
},
"mutagenicity": {
... | 0 | train | seen | Cc1ccc(CNC(=O)c2cc(S(=O)(=O)N3CCCCC3C)ccc2C)cc1 | bbbp+plogp+qed |
mumoinstruct:train:f7c163df2f5dc1dd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1cnc(N2CCOCC2)cn1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase ... | <SMILES> Cc1ccc(C(=O)NC2CCC(CCN3CCN(c4nccc5c4CCO5)CC3)CC2)cn1 </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1cnc(N2CCOCC2)cn1", "properties": {"plogp": {"source": 0.14, "target": 1.21, "change": 1.07}, "qed": {"source": 0.59, "target": 0.73, "change": 0.14}, "drd2": {"source": 0.3, "target": 0.99, "change": 0.69}, "bbbp": {"source": 0.68, "target": 0.89, "change": ... | bbbp+plogp+qed | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1cnc(N2CCOCC2)cn1 | Cc1ccc(C(=O)NC2CCC(CCN3CCN(c4nccc5c4CCO5)CC3)CC2)cn1 | {
"plogp": {
"source": 0.14,
"target": 1.21,
"change": 1.07
},
"qed": {
"source": 0.59,
"target": 0.73,
"change": 0.14
},
"drd2": {
"source": 0.3,
"target": 0.99,
"change": 0.69
},
"bbbp": {
"source": 0.68,
"target": 0.89,
"change": 0.21
},
"mutagenicity... | 1 | train | seen | Cc1ccc(C(=O)NC2CCC(CCN3CCN(c4nccc5c4CCO5)CC3)CC2)cn1 | bbbp+plogp+qed |
mumoinstruct:train:ee42e8cb94d17922 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1nn(CCO)c(C)c1C[NH2+]CC1CCS(=O)(=O)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> Cc1cc(Cn2nc(C)c(C[NH2+]CC3CCS(=O)(=O)C3)c2C)ccc1F </SMILES> | {"source_smiles": "Cc1nn(CCO)c(C)c1C[NH2+]CC1CCS(=O)(=O)C1", "properties": {"plogp": {"source": -3.48, "target": -1.32, "change": 2.16}, "qed": {"source": 0.7, "target": 0.83, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.35, "target": 0.86, "change": 0.51}, "mutagenicity"... | bbbp+plogp+qed | Cc1nn(CCO)c(C)c1C[NH2+]CC1CCS(=O)(=O)C1 | Cc1cc(Cn2nc(C)c(C[NH2+]CC3CCS(=O)(=O)C3)c2C)ccc1F | {
"plogp": {
"source": -3.48,
"target": -1.32,
"change": 2.16
},
"qed": {
"source": 0.7,
"target": 0.83,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.35,
"target": 0.86,
"change": 0.51
},
"mutagenicity": {
... | 4 | train | seen | Cc1cc(Cn2nc(C)c(C[NH2+]CC3CCS(=O)(=O)C3)c2C)ccc1F | bbbp+plogp+qed |
mumoinstruct:train:7d7a20a6ce3bbef9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C([O-])CNC(=O)c1ccc(NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> CCOC(=O)c1ccc(S(=O)(=O)Nc2ccc(N3CCCC3=O)cc2)cc1 </SMILES> | {"source_smiles": "O=C([O-])CNC(=O)c1ccc(NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)cc1", "properties": {"plogp": {"source": -0.67, "target": 1.74, "change": 2.41}, "qed": {"source": 0.66, "target": 0.77, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.29, "target": 0.67, "change": 0.38}... | bbbp+plogp+qed | O=C([O-])CNC(=O)c1ccc(NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)cc1 | CCOC(=O)c1ccc(S(=O)(=O)Nc2ccc(N3CCCC3=O)cc2)cc1 | {
"plogp": {
"source": -0.67,
"target": 1.74,
"change": 2.41
},
"qed": {
"source": 0.66,
"target": 0.77,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.29,
"target": 0.67,
"change": 0.38
},
"mutagenicity": {
... | 1 | train | seen | CCOC(=O)c1ccc(S(=O)(=O)Nc2ccc(N3CCCC3=O)cc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:1e74438ed31dbcf9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc(NC(=O)CCN2CCN(c3ccccn3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> O=C(CCN1CCN(c2ccccn2)CC1)Nc1cccc(C(F)(F)F)c1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc(NC(=O)CCN2CCN(c3ccccn3)CC2)cc1", "properties": {"plogp": {"source": 0.34, "target": 1.96, "change": 1.62}, "qed": {"source": 0.76, "target": 0.87, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.12, "change": 0.11}, "bbbp": {"source": 0.73, "target": 0.98, "change": 0.25}, "muta... | bbbp+plogp+qed | NS(=O)(=O)c1ccc(NC(=O)CCN2CCN(c3ccccn3)CC2)cc1 | O=C(CCN1CCN(c2ccccn2)CC1)Nc1cccc(C(F)(F)F)c1 | {
"plogp": {
"source": 0.34,
"target": 1.96,
"change": 1.62
},
"qed": {
"source": 0.76,
"target": 0.87,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0.12,
"change": 0.11
},
"bbbp": {
"source": 0.73,
"target": 0.98,
"change": 0.25
},
"mutagenicit... | 1 | train | seen | O=C(CCN1CCN(c2ccccn2)CC1)Nc1cccc(C(F)(F)F)c1 | bbbp+plogp+qed |
mumoinstruct:train:c806cb250942e72e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1noc(C)c1C(C)NC(=O)CCCC[NH3+] </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should onl... | <SMILES> Cc1noc(C)c1C(C)NC(=O)CCC(F)(F)F </SMILES> | {"source_smiles": "Cc1noc(C)c1C(C)NC(=O)CCCC[NH3+]", "properties": {"plogp": {"source": -1.57, "target": 0.45, "change": 2.02}, "qed": {"source": 0.72, "target": 0.91, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.62, "target": 0.99, "change": 0.37}, "mutagenicity": {"sour... | bbbp+plogp+qed | Cc1noc(C)c1C(C)NC(=O)CCCC[NH3+] | Cc1noc(C)c1C(C)NC(=O)CCC(F)(F)F | {
"plogp": {
"source": -1.57,
"target": 0.45,
"change": 2.02
},
"qed": {
"source": 0.72,
"target": 0.91,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.62,
"target": 0.99,
"change": 0.37
},
"mutagenicity": {
... | 2 | train | seen | Cc1noc(C)c1C(C)NC(=O)CCC(F)(F)F | bbbp+plogp+qed |
mumoinstruct:train:681d45af2ebdeb01 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)CC1CSCCCN1C(=O)c1ccc[nH]c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> Cc1ccccc1C(=O)N1CCCSCC1C[NH+](C)C </SMILES> | {"source_smiles": "C[NH+](C)CC1CSCCCN1C(=O)c1ccc[nH]c1=O", "properties": {"plogp": {"source": -6.55, "target": -4.97, "change": 1.58}, "qed": {"source": 0.79, "target": 0.9, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.17, "target": 0.71, "change": 0.54}, "mutagenicity": ... | bbbp+plogp+qed | C[NH+](C)CC1CSCCCN1C(=O)c1ccc[nH]c1=O | Cc1ccccc1C(=O)N1CCCSCC1C[NH+](C)C | {
"plogp": {
"source": -6.55,
"target": -4.97,
"change": 1.58
},
"qed": {
"source": 0.79,
"target": 0.9,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.17,
"target": 0.71,
"change": 0.54
},
"mutagenicity": {
... | 4 | train | seen | Cc1ccccc1C(=O)N1CCCSCC1C[NH+](C)C | bbbp+plogp+qed |
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