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:425ba9b1a5fb3869 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1(C)CC(NS(=O)(=O)c2ccc(S(N)(=O)=O)cc2)CC(C)(C)N1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> CC1(C)CC(NS(=O)(=O)c2ccc(Cl)cc2)CC(C)(C)N1 </SMILES> | {"source_smiles": "CC1(C)CC(NS(=O)(=O)c2ccc(S(N)(=O)=O)cc2)CC(C)(C)N1", "properties": {"plogp": {"source": -0.21, "target": 1.35, "change": 1.56}, "qed": {"source": 0.72, "target": 0.9, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.5, "target": 0.93, "change": 0.43}, "muta... | bbbp+plogp+qed | CC1(C)CC(NS(=O)(=O)c2ccc(S(N)(=O)=O)cc2)CC(C)(C)N1 | CC1(C)CC(NS(=O)(=O)c2ccc(Cl)cc2)CC(C)(C)N1 | {
"plogp": {
"source": -0.21,
"target": 1.35,
"change": 1.56
},
"qed": {
"source": 0.72,
"target": 0.9,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.5,
"target": 0.93,
"change": 0.43
},
"mutagenicity": {
... | 5 | train | seen | CC1(C)CC(NS(=O)(=O)c2ccc(Cl)cc2)CC(C)(C)N1 | bbbp+plogp+qed |
mumoinstruct:train:b707237bab0a9f5d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penali... | <SMILES> Oc1ccc2c3c1OC1c4[nH]c5c(F)cccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -27.84, "target": -26.05, "change": 1.79}, "qed": {"source": 0.35, "target": 0.58, "change": 0.23}, "drd2": {"source": 0.04, "target": 0.99, "change": 0.95}, "bbbp": {"source": 0.73... | bbbp+plogp+qed | CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1c4[nH]c5c(F)cccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -27.84,
"target": -26.05,
"change": 1.79
},
"qed": {
"source": 0.35,
"target": 0.58,
"change": 0.23
},
"drd2": {
"source": 0.04,
"target": 0.99,
"change": 0.95
},
"bbbp": {
"source": 0.73,
"target": 0.98,
"change": 0.25
},
"mutagen... | 5 | train | seen | Oc1ccc2c3c1OC1c4[nH]c5c(F)cccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | bbbp+plogp+qed |
mumoinstruct:train:e512efaf037e112e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNN=C1CCC(C)n2c1ncc(C(=O)O)c2=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should onl... | <SMILES> Cc1ccccc1NN=C1CCC(C)n2c1ncc(C(=O)O)c2=O </SMILES> | {"source_smiles": "CNN=C1CCC(C)n2c1ncc(C(=O)O)c2=O", "properties": {"plogp": {"source": -1.97, "target": 0.09, "change": 2.06}, "qed": {"source": 0.73, "target": 0.84, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.33, "target": 0.56, "change": 0.23}, "mutagenicity": {"sour... | bbbp+plogp+qed | CNN=C1CCC(C)n2c1ncc(C(=O)O)c2=O | Cc1ccccc1NN=C1CCC(C)n2c1ncc(C(=O)O)c2=O | {
"plogp": {
"source": -1.97,
"target": 0.09,
"change": 2.06
},
"qed": {
"source": 0.73,
"target": 0.84,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.33,
"target": 0.56,
"change": 0.23
},
"mutagenicity": {
... | 2 | train | seen | Cc1ccccc1NN=C1CCC(C)n2c1ncc(C(=O)O)c2=O | bbbp+plogp+qed |
mumoinstruct:train:86c652cd622e320c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=S(=O)(c1ccc(Cl)s1)N1CCCN(S(=O)(=O)c2ccc(Cl)s2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> O=S(=O)(c1ccc(Cl)s1)N1CCC2(CC1)OCCO2 </SMILES> | {"source_smiles": "O=S(=O)(c1ccc(Cl)s1)N1CCCN(S(=O)(=O)c2ccc(Cl)s2)CC1", "properties": {"plogp": {"source": -2.03, "target": -0.17, "change": 1.86}, "qed": {"source": 0.7, "target": 0.83, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.73, "target": 0.99, "change": 0.26}, "m... | bbbp+plogp+qed | O=S(=O)(c1ccc(Cl)s1)N1CCCN(S(=O)(=O)c2ccc(Cl)s2)CC1 | O=S(=O)(c1ccc(Cl)s1)N1CCC2(CC1)OCCO2 | {
"plogp": {
"source": -2.03,
"target": -0.17,
"change": 1.86
},
"qed": {
"source": 0.7,
"target": 0.83,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.73,
"target": 0.99,
"change": 0.26
},
"mutagenicity": {
... | 5 | train | seen | O=S(=O)(c1ccc(Cl)s1)N1CCC2(CC1)OCCO2 | bbbp+plogp+qed |
mumoinstruct:train:90c6d7e343c04603 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)[NH2+]CC(O)C(=O)NC(C)C1COc2ccccc2O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> CC(NC(=O)C(O)CN1CCOCC1)C1COc2ccccc2O1 </SMILES> | {"source_smiles": "CC(C)[NH2+]CC(O)C(=O)NC(C)C1COc2ccccc2O1", "properties": {"plogp": {"source": -3.15, "target": -2.01, "change": 1.14}, "qed": {"source": 0.67, "target": 0.79, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.34, "target": 0.78, "change": 0.44}, "mutagenicit... | bbbp+plogp+qed | CC(C)[NH2+]CC(O)C(=O)NC(C)C1COc2ccccc2O1 | CC(NC(=O)C(O)CN1CCOCC1)C1COc2ccccc2O1 | {
"plogp": {
"source": -3.15,
"target": -2.01,
"change": 1.14
},
"qed": {
"source": 0.67,
"target": 0.79,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.34,
"target": 0.78,
"change": 0.44
},
"mutagenicity": {
... | 2 | train | seen | CC(NC(=O)C(O)CN1CCOCC1)C1COc2ccccc2O1 | bbbp+plogp+qed |
mumoinstruct:train:3ba2676b25eb5e03 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(CC[NH+]1CCCC1)CC(=O)NC1CCN(C(=O)C2CCCCC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CN(CCc1ccccc1)CC(=O)NC1CCN(C(=O)C2CCCCC2)CC1 </SMILES> | {"source_smiles": "CN(CC[NH+]1CCCC1)CC(=O)NC1CCN(C(=O)C2CCCCC2)CC1", "properties": {"plogp": {"source": -1.73, "target": 1.59, "change": 3.32}, "qed": {"source": 0.67, "target": 0.79, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.42, "target": 0.97, "change": 0.55}, "mut... | bbbp+plogp+qed | CN(CC[NH+]1CCCC1)CC(=O)NC1CCN(C(=O)C2CCCCC2)CC1 | CN(CCc1ccccc1)CC(=O)NC1CCN(C(=O)C2CCCCC2)CC1 | {
"plogp": {
"source": -1.73,
"target": 1.59,
"change": 3.32
},
"qed": {
"source": 0.67,
"target": 0.79,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.42,
"target": 0.97,
"change": 0.55
},
"mutagenicity"... | 4 | train | seen | CN(CCc1ccccc1)CC(=O)NC1CCN(C(=O)C2CCCCC2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:f0d9fd252973c390 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1C(N)=[NH+]CC12CCCC(C1CC1)C2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only... | <SMILES> Cc1ccc(N2C(N)=[NH+]CC23CCCC(C2CC2)C3)cc1 </SMILES> | {"source_smiles": "CN1C(N)=[NH+]CC12CCCC(C1CC1)C2", "properties": {"plogp": {"source": -4.23, "target": -2.15, "change": 2.08}, "qed": {"source": 0.62, "target": 0.87, "change": 0.25}, "drd2": {"source": 0.01, "target": 0.03, "change": 0.02}, "bbbp": {"source": 0.6, "target": 0.83, "change": 0.23}, "mutagenicity": {"so... | bbbp+plogp+qed | CN1C(N)=[NH+]CC12CCCC(C1CC1)C2 | Cc1ccc(N2C(N)=[NH+]CC23CCCC(C2CC2)C3)cc1 | {
"plogp": {
"source": -4.23,
"target": -2.15,
"change": 2.08
},
"qed": {
"source": 0.62,
"target": 0.87,
"change": 0.25
},
"drd2": {
"source": 0.01,
"target": 0.03,
"change": 0.02
},
"bbbp": {
"source": 0.6,
"target": 0.83,
"change": 0.23
},
"mutagenici... | 5 | train | seen | Cc1ccc(N2C(N)=[NH+]CC23CCCC(C2CC2)C3)cc1 | bbbp+plogp+qed |
mumoinstruct:train:cca28e6d2e14ace1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1N(CCCc2ccccc2)CCCC1(O)CN1CCC([NH+]2CCCC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> O=C1N(CCCc2ccccc2)CCCC1(O)CN1CCOCC1 </SMILES> | {"source_smiles": "O=C1N(CCCc2ccccc2)CCCC1(O)CN1CCC([NH+]2CCCC2)CC1", "properties": {"plogp": {"source": -1.84, "target": -0.26, "change": 1.58}, "qed": {"source": 0.72, "target": 0.85, "change": 0.13}, "drd2": {"source": 0.19, "target": 0.01, "change": -0.18}, "bbbp": {"source": 0.34, "target": 0.97, "change": 0.63}, ... | bbbp+plogp+qed | O=C1N(CCCc2ccccc2)CCCC1(O)CN1CCC([NH+]2CCCC2)CC1 | O=C1N(CCCc2ccccc2)CCCC1(O)CN1CCOCC1 | {
"plogp": {
"source": -1.84,
"target": -0.26,
"change": 1.58
},
"qed": {
"source": 0.72,
"target": 0.85,
"change": 0.13
},
"drd2": {
"source": 0.19,
"target": 0.01,
"change": -0.18
},
"bbbp": {
"source": 0.34,
"target": 0.97,
"change": 0.63
},
"mutageni... | 4 | train | seen | O=C1N(CCCc2ccccc2)CCCC1(O)CN1CCOCC1 | bbbp+plogp+qed |
mumoinstruct:train:38765e0dc8bddbe3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1nc(O)nc(O)c1S(=O)(=O)Nc1cccc(C(F)(F)F)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> Cc1cc(C)c(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c(C)c1 </SMILES> | {"source_smiles": "Cc1nc(O)nc(O)c1S(=O)(=O)Nc1cccc(C(F)(F)F)c1", "properties": {"plogp": {"source": 0.3, "target": 2.79, "change": 2.49}, "qed": {"source": 0.78, "target": 0.9, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.67, "target": 0.92, "change": 0.25}, "mutagenicity... | bbbp+plogp+qed | Cc1nc(O)nc(O)c1S(=O)(=O)Nc1cccc(C(F)(F)F)c1 | Cc1cc(C)c(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c(C)c1 | {
"plogp": {
"source": 0.3,
"target": 2.79,
"change": 2.49
},
"qed": {
"source": 0.78,
"target": 0.9,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.67,
"target": 0.92,
"change": 0.25
},
"mutagenicity": {
"... | 1 | train | seen | Cc1cc(C)c(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c(C)c1 | bbbp+plogp+qed |
mumoinstruct:train:1e75d821938a7135 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC(C)NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> Cc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 </SMILES> | {"source_smiles": "CCC(C)NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1", "properties": {"plogp": {"source": 1.2, "target": 2.4, "change": 1.2}, "qed": {"source": 0.77, "target": 0.93, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.37, "target": 0.76, "change": 0.39}, "mutagenic... | bbbp+plogp+qed | CCC(C)NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 | Cc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 | {
"plogp": {
"source": 1.2,
"target": 2.4,
"change": 1.2
},
"qed": {
"source": 0.77,
"target": 0.93,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.37,
"target": 0.76,
"change": 0.39
},
"mutagenicity": {
"s... | 5 | train | seen | Cc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:cb54356c59735833 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CC[S+]([O-])CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CC(=O)NCC1CN(c2ccc(-n3cccn3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CC[S+]([O-])CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -1.71, "target": -0.3, "change": 1.41}, "qed": {"source": 0.8, "target": 0.93, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.54, "target": 0.92, "change": 0.38}, "mu... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CC[S+]([O-])CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(-n3cccn3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.71,
"target": -0.3,
"change": 1.41
},
"qed": {
"source": 0.8,
"target": 0.93,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.54,
"target": 0.92,
"change": 0.38
},
"mutagenicity": {
... | 2 | train | seen | CC(=O)NCC1CN(c2ccc(-n3cccn3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:6f1fb6eb338b1617 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNC(=O)c1cc(C)ccc1NC(=O)C1CC(=O)N(CC[NH+](C)C)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> CNC(=O)c1cc(C)ccc1NC(=O)C1CC(=O)N(C2CCC(C)CC2)C1 </SMILES> | {"source_smiles": "CNC(=O)c1cc(C)ccc1NC(=O)C1CC(=O)N(CC[NH+](C)C)C1", "properties": {"plogp": {"source": -2.52, "target": 0.75, "change": 3.27}, "qed": {"source": 0.64, "target": 0.85, "change": 0.21}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.34, "target": 0.92, "change": 0.58}, "muta... | bbbp+plogp+qed | CNC(=O)c1cc(C)ccc1NC(=O)C1CC(=O)N(CC[NH+](C)C)C1 | CNC(=O)c1cc(C)ccc1NC(=O)C1CC(=O)N(C2CCC(C)CC2)C1 | {
"plogp": {
"source": -2.52,
"target": 0.75,
"change": 3.27
},
"qed": {
"source": 0.64,
"target": 0.85,
"change": 0.21
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.34,
"target": 0.92,
"change": 0.58
},
"mutagenicity": {
... | 5 | train | seen | CNC(=O)c1cc(C)ccc1NC(=O)C1CC(=O)N(C2CCC(C)CC2)C1 | bbbp+plogp+qed |
mumoinstruct:train:218cc5f9c3f899df | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(NC(=O)c2ccc(-n3cnnc3)cc2)no1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> Cc1cc(NC(=O)c2ccc(Br)cc2)no1 </SMILES> | {"source_smiles": "Cc1cc(NC(=O)c2ccc(-n3cnnc3)cc2)no1", "properties": {"plogp": {"source": 0.67, "target": 2.07, "change": 1.4}, "qed": {"source": 0.78, "target": 0.92, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.71, "target": 0.98, "change": 0.27}, "mutagenicity": {"sou... | bbbp+plogp+qed | Cc1cc(NC(=O)c2ccc(-n3cnnc3)cc2)no1 | Cc1cc(NC(=O)c2ccc(Br)cc2)no1 | {
"plogp": {
"source": 0.67,
"target": 2.07,
"change": 1.4
},
"qed": {
"source": 0.78,
"target": 0.92,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.71,
"target": 0.98,
"change": 0.27
},
"mutagenicity": {
... | 5 | train | seen | Cc1cc(NC(=O)c2ccc(Br)cc2)no1 | bbbp+plogp+qed |
mumoinstruct:train:7d3025c37465d712 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cccc(NC(=O)N2CCC(C(=O)NCC[NH+](C)C)CC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> Cc1cccc(NC(=O)N2CCC(C(=O)NCc3nc(C)no3)CC2)c1 </SMILES> | {"source_smiles": "Cc1cccc(NC(=O)N2CCC(C(=O)NCC[NH+](C)C)CC2)c1", "properties": {"plogp": {"source": -0.86, "target": 1.08, "change": 1.94}, "qed": {"source": 0.73, "target": 0.87, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.64, "target": 0.98, "change": 0.34}, "mutageni... | bbbp+plogp+qed | Cc1cccc(NC(=O)N2CCC(C(=O)NCC[NH+](C)C)CC2)c1 | Cc1cccc(NC(=O)N2CCC(C(=O)NCc3nc(C)no3)CC2)c1 | {
"plogp": {
"source": -0.86,
"target": 1.08,
"change": 1.94
},
"qed": {
"source": 0.73,
"target": 0.87,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.64,
"target": 0.98,
"change": 0.34
},
"mutagenicity": {
... | 5 | train | seen | Cc1cccc(NC(=O)N2CCC(C(=O)NCc3nc(C)no3)CC2)c1 | bbbp+plogp+qed |
mumoinstruct:train:66ff35f418acd5ad | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc2c(C(=O)NCC(O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) ... | <SMILES> O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2ccccc12 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc2c(C(=O)NCC(O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1", "properties": {"plogp": {"source": -0.19, "target": 1.05, "change": 1.24}, "qed": {"source": 0.32, "target": 0.47, "change": 0.15}, "drd2": {"source": 0.39, "target": 0.8, "change": 0.41}, "bbbp": {"source": 0.26, "target": 0.... | bbbp+plogp+qed | NS(=O)(=O)c1ccc2c(C(=O)NCC(O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1 | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2ccccc12 | {
"plogp": {
"source": -0.19,
"target": 1.05,
"change": 1.24
},
"qed": {
"source": 0.32,
"target": 0.47,
"change": 0.15
},
"drd2": {
"source": 0.39,
"target": 0.8,
"change": 0.41
},
"bbbp": {
"source": 0.26,
"target": 0.52,
"change": 0.26
},
"mutagenicit... | 2 | train | seen | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2ccccc12 | bbbp+plogp+qed |
mumoinstruct:train:f95b0445324fea42 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1C[NH+]2CCCCC2CN1CCCC(C)([NH3+])CO </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> CC1C[NH+]2CCCCC2CN1CCCC(C)([NH3+])COc1ccccc1 </SMILES> | {"source_smiles": "CC1C[NH+]2CCCCC2CN1CCCC(C)([NH3+])CO", "properties": {"plogp": {"source": -5.6, "target": -3.22, "change": 2.38}, "qed": {"source": 0.59, "target": 0.77, "change": 0.18}, "drd2": {"source": 0.01, "target": 0.05, "change": 0.04}, "bbbp": {"source": 0.28, "target": 0.71, "change": 0.43}, "mutagenicity"... | bbbp+plogp+qed | CC1C[NH+]2CCCCC2CN1CCCC(C)([NH3+])CO | CC1C[NH+]2CCCCC2CN1CCCC(C)([NH3+])COc1ccccc1 | {
"plogp": {
"source": -5.6,
"target": -3.22,
"change": 2.38
},
"qed": {
"source": 0.59,
"target": 0.77,
"change": 0.18
},
"drd2": {
"source": 0.01,
"target": 0.05,
"change": 0.04
},
"bbbp": {
"source": 0.28,
"target": 0.71,
"change": 0.43
},
"mutagenici... | 5 | train | seen | CC1C[NH+]2CCCCC2CN1CCCC(C)([NH3+])COc1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:fe8b555b00adf124 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)NC(=O)CC(=O)N2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)CCC(=O)N2 </SMILES> | {"source_smiles": "CN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)NC(=O)CC(=O)N2", "properties": {"plogp": {"source": -2.84, "target": 1.32, "change": 4.16}, "qed": {"source": 0.81, "target": 0.94, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.61, "target": 0.9, "change": 0.29}, "mutage... | bbbp+plogp+qed | CN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)NC(=O)CC(=O)N2 | CN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)CCC(=O)N2 | {
"plogp": {
"source": -2.84,
"target": 1.32,
"change": 4.16
},
"qed": {
"source": 0.81,
"target": 0.94,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.61,
"target": 0.9,
"change": 0.29
},
"mutagenicity": {
... | 4 | train | seen | CN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)CCC(=O)N2 | bbbp+plogp+qed |
mumoinstruct:train:fc85e2c3de4f24c3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](CCNS(=O)(=O)c1ccccc1[N+](=O)[O-])C1CCCCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> O=[N+]([O-])c1ccccc1S(=O)(=O)NCC1CCCCC1 </SMILES> | {"source_smiles": "C[NH+](CCNS(=O)(=O)c1ccccc1[N+](=O)[O-])C1CCCCC1", "properties": {"plogp": {"source": -1.82, "target": 1.4, "change": 3.22}, "qed": {"source": 0.56, "target": 0.67, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.75, "target": 0.98, "change": 0.23}, "mutag... | bbbp+plogp+qed | C[NH+](CCNS(=O)(=O)c1ccccc1[N+](=O)[O-])C1CCCCC1 | O=[N+]([O-])c1ccccc1S(=O)(=O)NCC1CCCCC1 | {
"plogp": {
"source": -1.82,
"target": 1.4,
"change": 3.22
},
"qed": {
"source": 0.56,
"target": 0.67,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.75,
"target": 0.98,
"change": 0.23
},
"mutagenicity": {
... | 4 | train | seen | O=[N+]([O-])c1ccccc1S(=O)(=O)NCC1CCCCC1 | bbbp+plogp+qed |
mumoinstruct:train:c3d9cee65d9fe640 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(OC)c(NC(=O)CCN2CC[NH+](C)CC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> COc1ccc(OC)c(NC(=O)CCN2CC(C)CC(C)C2)c1 </SMILES> | {"source_smiles": "COc1ccc(OC)c(NC(=O)CCN2CC[NH+](C)CC2)c1", "properties": {"plogp": {"source": -1.59, "target": 1.0, "change": 2.59}, "qed": {"source": 0.77, "target": 0.88, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.68, "target": 0.99, "change": 0.31}, "mutagenicity... | bbbp+plogp+qed | COc1ccc(OC)c(NC(=O)CCN2CC[NH+](C)CC2)c1 | COc1ccc(OC)c(NC(=O)CCN2CC(C)CC(C)C2)c1 | {
"plogp": {
"source": -1.59,
"target": 1,
"change": 2.59
},
"qed": {
"source": 0.77,
"target": 0.88,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.68,
"target": 0.99,
"change": 0.31
},
"mutagenicity": {... | 4 | train | seen | COc1ccc(OC)c(NC(=O)CCN2CC(C)CC(C)C2)c1 | bbbp+plogp+qed |
mumoinstruct:train:e7d51e58886dbcb7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCS(=O)(=O)CC(=O)NCC1CC(O)C[NH+]1Cc1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> CC(CC(=O)NCC1CC(O)C[NH+]1Cc1ccccc1)c1cccc(F)c1 </SMILES> | {"source_smiles": "CCS(=O)(=O)CC(=O)NCC1CC(O)C[NH+]1Cc1ccccc1", "properties": {"plogp": {"source": -4.09, "target": -1.86, "change": 2.23}, "qed": {"source": 0.58, "target": 0.69, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.11, "target": 0.39, "change": 0.28}, "mutagenic... | bbbp+plogp+qed | CCS(=O)(=O)CC(=O)NCC1CC(O)C[NH+]1Cc1ccccc1 | CC(CC(=O)NCC1CC(O)C[NH+]1Cc1ccccc1)c1cccc(F)c1 | {
"plogp": {
"source": -4.09,
"target": -1.86,
"change": 2.23
},
"qed": {
"source": 0.58,
"target": 0.69,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.11,
"target": 0.39,
"change": 0.28
},
"mutagenicity": {
... | 5 | train | seen | CC(CC(=O)NCC1CC(O)C[NH+]1Cc1ccccc1)c1cccc(F)c1 | 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(C(C)(C)O)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": 1.2, "change": 1.21}, "qed": {"source": 0.34, "target": 0.54, "change": 0.2}, "drd2": {"source": 0.31, "target": 0.03, "change": -0.28}, "bbbp": {"source": 0.45, "target": 0.72, "change... | bbbp+plogp+qed | CCc1ncnc(-c2ccc(C(=O)N3CCN(CCOCCO)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCC(C(C)(C)O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.01,
"target": 1.2,
"change": 1.21
},
"qed": {
"source": 0.34,
"target": 0.54,
"change": 0.2
},
"drd2": {
"source": 0.31,
"target": 0.03,
"change": -0.28
},
"bbbp": {
"source": 0.45,
"target": 0.72,
"change": 0.27
},
"mutagenicit... | 2 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCC(C(C)(C)O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+plogp+qed |
mumoinstruct:train:87340f1e8cf16a4a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+]1CCN(c2ccc(C(=O)NC(C)c3c(C)noc3C)cc2F)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> Cc1noc(C)c1C(C)NC(=O)c1ccc(N2CCCC2)c(F)c1 </SMILES> | {"source_smiles": "CC[NH+]1CCN(c2ccc(C(=O)NC(C)c3c(C)noc3C)cc2F)CC1", "properties": {"plogp": {"source": -1.4, "target": 1.3, "change": 2.7}, "qed": {"source": 0.83, "target": 0.93, "change": 0.1}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.27, "target": 0.94, "change": 0.67}, "mutage... | bbbp+plogp+qed | CC[NH+]1CCN(c2ccc(C(=O)NC(C)c3c(C)noc3C)cc2F)CC1 | Cc1noc(C)c1C(C)NC(=O)c1ccc(N2CCCC2)c(F)c1 | {
"plogp": {
"source": -1.4,
"target": 1.3,
"change": 2.7
},
"qed": {
"source": 0.83,
"target": 0.93,
"change": 0.1
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.27,
"target": 0.94,
"change": 0.67
},
"mutagenicity": {
... | 1 | train | seen | Cc1noc(C)c1C(C)NC(=O)c1ccc(N2CCCC2)c(F)c1 | bbbp+plogp+qed |
mumoinstruct:train:cc0e8cc608af4639 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)NCC1CCCO1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> O=C(COc1ccccc1)NCC1CCCO1 </SMILES> | {"source_smiles": "O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)NCC1CCCO1", "properties": {"plogp": {"source": -0.65, "target": 0.51, "change": 1.16}, "qed": {"source": 0.73, "target": 0.84, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.72, "target": 0.99, "change": 0.27}, "mutagenic... | bbbp+plogp+qed | O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)NCC1CCCO1 | O=C(COc1ccccc1)NCC1CCCO1 | {
"plogp": {
"source": -0.65,
"target": 0.51,
"change": 1.16
},
"qed": {
"source": 0.73,
"target": 0.84,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.72,
"target": 0.99,
"change": 0.27
},
"mutagenicity": {
... | 0 | train | seen | O=C(COc1ccccc1)NCC1CCCO1 | bbbp+plogp+qed |
mumoinstruct:train:309d75fa391b4d57 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1ccc(F)c(CO)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CC(C)c1cccc(NC(=O)Cc2nc(N3CCOCC3)cc(=O)[nH]2)c1 </SMILES> | {"source_smiles": "O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1ccc(F)c(CO)c1", "properties": {"plogp": {"source": -0.7, "target": 0.5, "change": 1.2}, "qed": {"source": 0.71, "target": 0.85, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.48, "target": 0.86, "change": 0.38}, "mutageni... | bbbp+plogp+qed | O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1ccc(F)c(CO)c1 | CC(C)c1cccc(NC(=O)Cc2nc(N3CCOCC3)cc(=O)[nH]2)c1 | {
"plogp": {
"source": -0.7,
"target": 0.5,
"change": 1.2
},
"qed": {
"source": 0.71,
"target": 0.85,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.48,
"target": 0.86,
"change": 0.38
},
"mutagenicity": {
"... | 4 | train | seen | CC(C)c1cccc(NC(=O)Cc2nc(N3CCOCC3)cc(=O)[nH]2)c1 | bbbp+plogp+qed |
mumoinstruct:train:4c2d5a3f0c80c76d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1c(C2CC2)nc2cc(NC(=O)C(=O)NCC(C)(O)C[NH+](C)C)ccc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> CCCNC(=O)C(=O)Nc1ccc2c(c1)nc(C1CC1)n2C </SMILES> | {"source_smiles": "Cn1c(C2CC2)nc2cc(NC(=O)C(=O)NCC(C)(O)C[NH+](C)C)ccc21", "properties": {"plogp": {"source": -2.76, "target": 0.8, "change": 3.56}, "qed": {"source": 0.51, "target": 0.85, "change": 0.34}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.46, "target": 0.97, "change": 0.51}, "... | bbbp+plogp+qed | Cn1c(C2CC2)nc2cc(NC(=O)C(=O)NCC(C)(O)C[NH+](C)C)ccc21 | CCCNC(=O)C(=O)Nc1ccc2c(c1)nc(C1CC1)n2C | {
"plogp": {
"source": -2.76,
"target": 0.8,
"change": 3.56
},
"qed": {
"source": 0.51,
"target": 0.85,
"change": 0.34
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.46,
"target": 0.97,
"change": 0.51
},
"mutagenicity": {
... | 0 | train | seen | CCCNC(=O)C(=O)Nc1ccc2c(c1)nc(C1CC1)n2C | bbbp+plogp+qed |
mumoinstruct:train:e07d7e0327f353cb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)C=CC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> O=C(Cc1ccccc1)Nc1ccccc1 </SMILES> | {"source_smiles": "O=C(O)C=CC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1", "properties": {"plogp": {"source": 1.63, "target": 2.71, "change": 1.08}, "qed": {"source": 0.71, "target": 0.83, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.76, "target": 0.98, "change": 0.22}, "mutagenicity"... | bbbp+plogp+qed | O=C(O)C=CC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1 | O=C(Cc1ccccc1)Nc1ccccc1 | {
"plogp": {
"source": 1.63,
"target": 2.71,
"change": 1.08
},
"qed": {
"source": 0.71,
"target": 0.83,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.76,
"target": 0.98,
"change": 0.22
},
"mutagenicity": {
... | 0 | train | seen | O=C(Cc1ccccc1)Nc1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:b0a1e7ee0b67a95b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH2+]C1(C(N)=O)CCCC1CC[NH+](C)C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should o... | <SMILES> C[NH2+]C1(C(N)=O)CCCC1CCOC1CCCC1 </SMILES> | {"source_smiles": "C[NH2+]C1(C(N)=O)CCCC1CC[NH+](C)C", "properties": {"plogp": {"source": -6.51, "target": -2.67, "change": 3.84}, "qed": {"source": 0.48, "target": 0.73, "change": 0.25}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.76, "target": 0.97, "change": 0.21}, "mutagenicity": {"s... | bbbp+plogp+qed | C[NH2+]C1(C(N)=O)CCCC1CC[NH+](C)C | C[NH2+]C1(C(N)=O)CCCC1CCOC1CCCC1 | {
"plogp": {
"source": -6.51,
"target": -2.67,
"change": 3.84
},
"qed": {
"source": 0.48,
"target": 0.73,
"change": 0.25
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.76,
"target": 0.97,
"change": 0.21
},
"mutagenicity": {
... | 2 | train | seen | C[NH2+]C1(C(N)=O)CCCC1CCOC1CCCC1 | bbbp+plogp+qed |
mumoinstruct:train:beec7d2b51dcd677 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=S(=O)(NCc1ccc(C[NH+]2CCCC2)cc1)c1ccc2c(c1)OCCO2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> O=S(=O)(NCc1ccncc1)c1ccc2c(c1)OCCO2 </SMILES> | {"source_smiles": "O=S(=O)(NCc1ccc(C[NH+]2CCCC2)cc1)c1ccc2c(c1)OCCO2", "properties": {"plogp": {"source": -0.96, "target": 0.58, "change": 1.54}, "qed": {"source": 0.78, "target": 0.92, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.28, "target": 0.75, "change": 0.47}, "mut... | bbbp+plogp+qed | O=S(=O)(NCc1ccc(C[NH+]2CCCC2)cc1)c1ccc2c(c1)OCCO2 | O=S(=O)(NCc1ccncc1)c1ccc2c(c1)OCCO2 | {
"plogp": {
"source": -0.96,
"target": 0.58,
"change": 1.54
},
"qed": {
"source": 0.78,
"target": 0.92,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.28,
"target": 0.75,
"change": 0.47
},
"mutagenicity": {
... | 5 | train | seen | O=S(=O)(NCc1ccncc1)c1ccc2c(c1)OCCO2 | bbbp+plogp+qed |
mumoinstruct:train:cdbf49b19017af2d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCc1cc2n(n1)CC[NH+](C1CCCCC1)C2)C1C2C[NH2+]CC21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> Cc1cccc(C)c1NC(=O)NCc1cc2n(n1)CC[NH+](C1CCCCC1)C2 </SMILES> | {"source_smiles": "O=C(NCc1cc2n(n1)CC[NH+](C1CCCCC1)C2)C1C2C[NH2+]CC21", "properties": {"plogp": {"source": -5.43, "target": -0.81, "change": 4.62}, "qed": {"source": 0.63, "target": 0.76, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.47, "target": 0.73, "change": 0.26}, "... | bbbp+plogp+qed | O=C(NCc1cc2n(n1)CC[NH+](C1CCCCC1)C2)C1C2C[NH2+]CC21 | Cc1cccc(C)c1NC(=O)NCc1cc2n(n1)CC[NH+](C1CCCCC1)C2 | {
"plogp": {
"source": -5.43,
"target": -0.81,
"change": 4.62
},
"qed": {
"source": 0.63,
"target": 0.76,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.47,
"target": 0.73,
"change": 0.26
},
"mutagenicity": {
... | 4 | train | seen | Cc1cccc(C)c1NC(=O)NCc1cc2n(n1)CC[NH+](C1CCCCC1)C2 | bbbp+plogp+qed |
mumoinstruct:train:3f582fc1535a0709 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#Cc1cncc(OCC2CCN2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain ... | <SMILES> Fc1cc(F)cc(C#Cc2cncc(OCC3CCN3)c2)c1 </SMILES> | {"source_smiles": "N#Cc1cncc(OCC2CCN2)c1", "properties": {"plogp": {"source": -1.07, "target": 0.06, "change": 1.13}, "qed": {"source": 0.76, "target": 0.88, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.17, "change": 0.16}, "bbbp": {"source": 0.67, "target": 0.92, "change": 0.25}, "mutagenicity": {"source": 0.... | bbbp+plogp+qed | N#Cc1cncc(OCC2CCN2)c1 | Fc1cc(F)cc(C#Cc2cncc(OCC3CCN3)c2)c1 | {
"plogp": {
"source": -1.07,
"target": 0.06,
"change": 1.13
},
"qed": {
"source": 0.76,
"target": 0.88,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0.17,
"change": 0.16
},
"bbbp": {
"source": 0.67,
"target": 0.92,
"change": 0.25
},
"mutagenici... | 1 | train | seen | Fc1cc(F)cc(C#Cc2cncc(OCC3CCN3)c2)c1 | bbbp+plogp+qed |
mumoinstruct:train:53c5ac628f5f4a48 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNC(=O)C1CC(c2ccc(N3CC(CNC(C)=O)OC3=O)cc2F)=NO1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CC(=O)NCC1CN(c2ccc(-c3cc(C)no3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CNC(=O)C1CC(c2ccc(N3CC(CNC(C)=O)OC3=O)cc2F)=NO1", "properties": {"plogp": {"source": -1.64, "target": 0.17, "change": 1.81}, "qed": {"source": 0.78, "target": 0.93, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.63, "target": 0.93, "change": 0.3}, "mutage... | bbbp+plogp+qed | CNC(=O)C1CC(c2ccc(N3CC(CNC(C)=O)OC3=O)cc2F)=NO1 | CC(=O)NCC1CN(c2ccc(-c3cc(C)no3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.64,
"target": 0.17,
"change": 1.81
},
"qed": {
"source": 0.78,
"target": 0.93,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.63,
"target": 0.93,
"change": 0.3
},
"mutagenicity": {
... | 1 | train | seen | CC(=O)NCC1CN(c2ccc(-c3cc(C)no3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:41837080f3e05aea | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> Cc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1", "properties": {"plogp": {"source": 0.24, "target": 1.63, "change": 1.39}, "qed": {"source": 0.73, "target": 0.89, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.59, "target": 0.92, "change": 0.33}... | bbbp+plogp+qed | NS(=O)(=O)c1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1 | Cc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1 | {
"plogp": {
"source": 0.24,
"target": 1.63,
"change": 1.39
},
"qed": {
"source": 0.73,
"target": 0.89,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.59,
"target": 0.92,
"change": 0.33
},
"mutagenicity": {
... | 4 | train | seen | Cc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:ef12c0119009fd15 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NC(C)c1ccc(OC2CCN(c3nc(N4CCC(O)C4)ncc3F)C2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> CC(=O)NC(C)c1ccc(OC2CCN(c3nc(C)ccc3F)C2)cc1 </SMILES> | {"source_smiles": "CC(=O)NC(C)c1ccc(OC2CCN(c3nc(N4CCC(O)C4)ncc3F)C2)cc1", "properties": {"plogp": {"source": -0.67, "target": 0.87, "change": 1.54}, "qed": {"source": 0.73, "target": 0.89, "change": 0.16}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.42, "target": 0.91, "change": 0.49}... | bbbp+plogp+qed | CC(=O)NC(C)c1ccc(OC2CCN(c3nc(N4CCC(O)C4)ncc3F)C2)cc1 | CC(=O)NC(C)c1ccc(OC2CCN(c3nc(C)ccc3F)C2)cc1 | {
"plogp": {
"source": -0.67,
"target": 0.87,
"change": 1.54
},
"qed": {
"source": 0.73,
"target": 0.89,
"change": 0.16
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.42,
"target": 0.91,
"change": 0.49
},
"mutagenicity... | 4 | train | seen | CC(=O)NC(C)c1ccc(OC2CCN(c3nc(C)ccc3F)C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:4300c05a32f3f615 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NC(C)c1ccc(OC2CCN(c3nc(N4CCCOCC4)ncc3Cl)C2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> CC(=O)NC(C)c1ccc(OC2CCN(c3ncc(C4CC4)cn3)C2)cc1 </SMILES> | {"source_smiles": "CC(=O)NC(C)c1ccc(OC2CCN(c3nc(N4CCCOCC4)ncc3Cl)C2)cc1", "properties": {"plogp": {"source": -3.12, "target": 0.6, "change": 3.72}, "qed": {"source": 0.71, "target": 0.85, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.67, "target": 0.94, "change": 0.27}, ... | bbbp+plogp+qed | CC(=O)NC(C)c1ccc(OC2CCN(c3nc(N4CCCOCC4)ncc3Cl)C2)cc1 | CC(=O)NC(C)c1ccc(OC2CCN(c3ncc(C4CC4)cn3)C2)cc1 | {
"plogp": {
"source": -3.12,
"target": 0.6,
"change": 3.72
},
"qed": {
"source": 0.71,
"target": 0.85,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.67,
"target": 0.94,
"change": 0.27
},
"mutagenicity":... | 1 | train | seen | CC(=O)NC(C)c1ccc(OC2CCN(c3ncc(C4CC4)cn3)C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:0e09071bb179d40f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCN1CC(=O)Nc2cc(C(=O)NCC(C)(C)C[NH+](C)C)ccc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> CCN1CC(=O)Nc2cc(C(=O)NCc3ccccc3)ccc21 </SMILES> | {"source_smiles": "CCN1CC(=O)Nc2cc(C(=O)NCC(C)(C)C[NH+](C)C)ccc21", "properties": {"plogp": {"source": -1.67, "target": 1.31, "change": 2.98}, "qed": {"source": 0.7, "target": 0.91, "change": 0.21}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.64, "target": 0.94, "change": 0.3}, "mutageni... | bbbp+plogp+qed | CCN1CC(=O)Nc2cc(C(=O)NCC(C)(C)C[NH+](C)C)ccc21 | CCN1CC(=O)Nc2cc(C(=O)NCc3ccccc3)ccc21 | {
"plogp": {
"source": -1.67,
"target": 1.31,
"change": 2.98
},
"qed": {
"source": 0.7,
"target": 0.91,
"change": 0.21
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.64,
"target": 0.94,
"change": 0.3
},
"mutagenicity": {
... | 1 | train | seen | CCN1CC(=O)Nc2cc(C(=O)NCc3ccccc3)ccc21 | bbbp+plogp+qed |
mumoinstruct:train:3d56d81f0d196bbd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC(=O)N(c1cccc(NC(N)=[NH2+])c1)C1CCN(CCc2ccccc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> CCC(=O)N(c1ccc(F)cc1)C1CCN(CCc2ccccc2)CC1 </SMILES> | {"source_smiles": "CCC(=O)N(c1cccc(NC(N)=[NH2+])c1)C1CCN(CCc2ccccc2)CC1", "properties": {"plogp": {"source": 0.07, "target": 2.64, "change": 2.57}, "qed": {"source": 0.49, "target": 0.77, "change": 0.28}, "drd2": {"source": 0.05, "target": 0.3, "change": 0.25}, "bbbp": {"source": 0.78, "target": 0.99, "change": 0.21}, ... | bbbp+plogp+qed | CCC(=O)N(c1cccc(NC(N)=[NH2+])c1)C1CCN(CCc2ccccc2)CC1 | CCC(=O)N(c1ccc(F)cc1)C1CCN(CCc2ccccc2)CC1 | {
"plogp": {
"source": 0.07,
"target": 2.64,
"change": 2.57
},
"qed": {
"source": 0.49,
"target": 0.77,
"change": 0.28
},
"drd2": {
"source": 0.05,
"target": 0.3,
"change": 0.25
},
"bbbp": {
"source": 0.78,
"target": 0.99,
"change": 0.21
},
"mutagenicity... | 2 | train | seen | CCC(=O)N(c1ccc(F)cc1)C1CCN(CCc2ccccc2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:2a78c4929a168885 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)CCCc1cc(=O)oc2[nH]c(=O)[nH]c(=O)c12 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CC(C)CCCc1cc(=O)oc2[nH]c(=O)[nH]c(=O)c12 </SMILES> | {"source_smiles": "CS(=O)(=O)CCCc1cc(=O)oc2[nH]c(=O)[nH]c(=O)c12", "properties": {"plogp": {"source": -1.9, "target": -0.34, "change": 1.56}, "qed": {"source": 0.76, "target": 0.87, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.53, "target": 0.75, "change": 0.22}, "mutagen... | bbbp+plogp+qed | CS(=O)(=O)CCCc1cc(=O)oc2[nH]c(=O)[nH]c(=O)c12 | CC(C)CCCc1cc(=O)oc2[nH]c(=O)[nH]c(=O)c12 | {
"plogp": {
"source": -1.9,
"target": -0.34,
"change": 1.56
},
"qed": {
"source": 0.76,
"target": 0.87,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.53,
"target": 0.75,
"change": 0.22
},
"mutagenicity": {
... | 0 | train | seen | CC(C)CCCc1cc(=O)oc2[nH]c(=O)[nH]c(=O)c12 | bbbp+plogp+qed |
mumoinstruct:train:8ab8e341493e5605 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(O)C#Cc1ccc(C(=O)NCCC(=O)O)s1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> CC(C)(O)C#Cc1ccc(C(=O)NCc2ccccc2)s1 </SMILES> | {"source_smiles": "CC(C)(O)C#Cc1ccc(C(=O)NCCC(=O)O)s1", "properties": {"plogp": {"source": -0.22, "target": 1.34, "change": 1.56}, "qed": {"source": 0.72, "target": 0.86, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.47, "target": 0.77, "change": 0.3}, "mutagenicity": {"so... | bbbp+plogp+qed | CC(C)(O)C#Cc1ccc(C(=O)NCCC(=O)O)s1 | CC(C)(O)C#Cc1ccc(C(=O)NCc2ccccc2)s1 | {
"plogp": {
"source": -0.22,
"target": 1.34,
"change": 1.56
},
"qed": {
"source": 0.72,
"target": 0.86,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.47,
"target": 0.77,
"change": 0.3
},
"mutagenicity": {
... | 1 | train | seen | CC(C)(O)C#Cc1ccc(C(=O)NCc2ccccc2)s1 | bbbp+plogp+qed |
mumoinstruct:train:10353f0d14932e44 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(N2CC(C(=O)N3CCC(C(=O)N4CCC(C(=O)[O-])CC4)CC3)CC2=O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> Cc1ccc(N2CC(C(=O)N3CCC(C(=O)N4CCCC4)CC3)CC2=O)cc1 </SMILES> | {"source_smiles": "Cc1ccc(N2CC(C(=O)N3CCC(C(=O)N4CCC(C(=O)[O-])CC4)CC3)CC2=O)cc1", "properties": {"plogp": {"source": -1.07, "target": 0.61, "change": 1.68}, "qed": {"source": 0.68, "target": 0.8, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.7, "target": 0.95, "change"... | bbbp+plogp+qed | Cc1ccc(N2CC(C(=O)N3CCC(C(=O)N4CCC(C(=O)[O-])CC4)CC3)CC2=O)cc1 | Cc1ccc(N2CC(C(=O)N3CCC(C(=O)N4CCCC4)CC3)CC2=O)cc1 | {
"plogp": {
"source": -1.07,
"target": 0.61,
"change": 1.68
},
"qed": {
"source": 0.68,
"target": 0.8,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.7,
"target": 0.95,
"change": 0.25
},
"mutagenicity":... | 5 | train | seen | Cc1ccc(N2CC(C(=O)N3CCC(C(=O)N4CCCC4)CC3)CC2=O)cc1 | bbbp+plogp+qed |
mumoinstruct:train:23c2c52a02ed6f56 | 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> CC1(C)CC2(CCO1)C[NH+]=C(N)N2CC1CCCO1 </SMILES> | {"source_smiles": "NC1=[NH+]CC2(CC[NH2+]CC2)N1CC1CCCO1", "properties": {"plogp": {"source": -6.95, "target": -4.5, "change": 2.45}, "qed": {"source": 0.48, "target": 0.69, "change": 0.21}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.2, "target": 0.62, "change": 0.42}, "mutagenicity": ... | bbbp+plogp+qed | NC1=[NH+]CC2(CC[NH2+]CC2)N1CC1CCCO1 | CC1(C)CC2(CCO1)C[NH+]=C(N)N2CC1CCCO1 | {
"plogp": {
"source": -6.95,
"target": -4.5,
"change": 2.45
},
"qed": {
"source": 0.48,
"target": 0.69,
"change": 0.21
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.2,
"target": 0.62,
"change": 0.42
},
"mutagenicity"... | 5 | train | seen | CC1(C)CC2(CCO1)C[NH+]=C(N)N2CC1CCCO1 | bbbp+plogp+qed |
mumoinstruct:train:72adba6954ba2f18 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+]1CCN(c2ccc(NC(=O)C(C)NS(=O)(=O)c3ccccc3F)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> CCCc1ccc(NC(=O)C(C)NS(=O)(=O)c2ccccc2F)cc1 </SMILES> | {"source_smiles": "CC[NH+]1CCN(c2ccc(NC(=O)C(C)NS(=O)(=O)c3ccccc3F)cc2)CC1", "properties": {"plogp": {"source": -1.48, "target": 1.49, "change": 2.97}, "qed": {"source": 0.6, "target": 0.79, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.15, "target": 0.75, "change": 0.6}, ... | bbbp+plogp+qed | CC[NH+]1CCN(c2ccc(NC(=O)C(C)NS(=O)(=O)c3ccccc3F)cc2)CC1 | CCCc1ccc(NC(=O)C(C)NS(=O)(=O)c2ccccc2F)cc1 | {
"plogp": {
"source": -1.48,
"target": 1.49,
"change": 2.97
},
"qed": {
"source": 0.6,
"target": 0.79,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.15,
"target": 0.75,
"change": 0.6
},
"mutagenicity": {
... | 0 | train | seen | CCCc1ccc(NC(=O)C(C)NS(=O)(=O)c2ccccc2F)cc1 | bbbp+plogp+qed |
mumoinstruct:train:1f2695862e520e79 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C[NH+](C)C1CSCC(C)(C)C1)C(=O)[O-] </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> CC(C[NH+](C)C1CSCC(C)(C)C1)C(=O)Nc1ccccc1 </SMILES> | {"source_smiles": "CC(C[NH+](C)C1CSCC(C)(C)C1)C(=O)[O-]", "properties": {"plogp": {"source": -5.26, "target": -1.55, "change": 3.71}, "qed": {"source": 0.72, "target": 0.87, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.29, "target": 0.85, "change": 0.56}, "mutagenicity": ... | bbbp+plogp+qed | CC(C[NH+](C)C1CSCC(C)(C)C1)C(=O)[O-] | CC(C[NH+](C)C1CSCC(C)(C)C1)C(=O)Nc1ccccc1 | {
"plogp": {
"source": -5.26,
"target": -1.55,
"change": 3.71
},
"qed": {
"source": 0.72,
"target": 0.87,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.29,
"target": 0.85,
"change": 0.56
},
"mutagenicity": {
... | 4 | train | seen | CC(C[NH+](C)C1CSCC(C)(C)C1)C(=O)Nc1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:74323fa58cbcbcb8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)CCn1ccc(NC(=O)NC2C3CCC(C3)C2CO)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> CC1CCCC(C)C1NC(=O)Nc1ccn(CC[NH+](C)C)n1 </SMILES> | {"source_smiles": "C[NH+](C)CCn1ccc(NC(=O)NC2C3CCC(C3)C2CO)n1", "properties": {"plogp": {"source": -4.6, "target": -2.29, "change": 2.31}, "qed": {"source": 0.57, "target": 0.76, "change": 0.19}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.53, "target": 0.8, "change": 0.27}, "mutagenic... | bbbp+plogp+qed | C[NH+](C)CCn1ccc(NC(=O)NC2C3CCC(C3)C2CO)n1 | CC1CCCC(C)C1NC(=O)Nc1ccn(CC[NH+](C)C)n1 | {
"plogp": {
"source": -4.6,
"target": -2.29,
"change": 2.31
},
"qed": {
"source": 0.57,
"target": 0.76,
"change": 0.19
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.53,
"target": 0.8,
"change": 0.27
},
"mutagenicity":... | 0 | train | seen | CC1CCCC(C)C1NC(=O)Nc1ccn(CC[NH+](C)C)n1 | bbbp+plogp+qed |
mumoinstruct:train:e734c965b7eed9d3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccccc1-c1ccc(CC(NC(=O)C2CSCN2C(C)=O)C(=O)O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> COc1ccccc1-c1ccc(CC(NC(C)=O)C(=O)O)cc1 </SMILES> | {"source_smiles": "COc1ccccc1-c1ccc(CC(NC(=O)C2CSCN2C(C)=O)C(=O)O)cc1", "properties": {"plogp": {"source": 0.23, "target": 1.29, "change": 1.06}, "qed": {"source": 0.7, "target": 0.86, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.34, "target": 0.76, "change": 0.42}, "muta... | bbbp+plogp+qed | COc1ccccc1-c1ccc(CC(NC(=O)C2CSCN2C(C)=O)C(=O)O)cc1 | COc1ccccc1-c1ccc(CC(NC(C)=O)C(=O)O)cc1 | {
"plogp": {
"source": 0.23,
"target": 1.29,
"change": 1.06
},
"qed": {
"source": 0.7,
"target": 0.86,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.34,
"target": 0.76,
"change": 0.42
},
"mutagenicity": {
... | 1 | train | seen | COc1ccccc1-c1ccc(CC(NC(C)=O)C(=O)O)cc1 | bbbp+plogp+qed |
mumoinstruct:train:94eb83227ec2ec04 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> [NH3+]C(CC1=c2cccc(O)c2=[NH+]C1)C(=O)[O-] </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> O=C([O-])C(CC1=c2cccc(O)c2=[NH+]C1)c1cccc(Br)c1 </SMILES> | {"source_smiles": "[NH3+]C(CC1=c2cccc(O)c2=[NH+]C1)C(=O)[O-]", "properties": {"plogp": {"source": -7.84, "target": -3.75, "change": 4.09}, "qed": {"source": 0.48, "target": 0.73, "change": 0.25}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.27, "target": 0.53, "change": 0.26}, "mutageni... | bbbp+plogp+qed | [NH3+]C(CC1=c2cccc(O)c2=[NH+]C1)C(=O)[O-] | O=C([O-])C(CC1=c2cccc(O)c2=[NH+]C1)c1cccc(Br)c1 | {
"plogp": {
"source": -7.84,
"target": -3.75,
"change": 4.09
},
"qed": {
"source": 0.48,
"target": 0.73,
"change": 0.25
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.27,
"target": 0.53,
"change": 0.26
},
"mutagenicity... | 1 | train | seen | O=C([O-])C(CC1=c2cccc(O)c2=[NH+]C1)c1cccc(Br)c1 | bbbp+plogp+qed |
mumoinstruct:train:995b92ab2a0e9012 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCCC([NH3+])c1ccn(CCO)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only conta... | <SMILES> CCCC([NH3+])c1ccn(CCOC(F)(F)F)c1 </SMILES> | {"source_smiles": "CCCC([NH3+])c1ccn(CCO)c1", "properties": {"plogp": {"source": -2.45, "target": -1.28, "change": 1.17}, "qed": {"source": 0.69, "target": 0.83, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.29, "target": 0.94, "change": 0.65}, "mutagenicity": {"source"... | bbbp+plogp+qed | CCCC([NH3+])c1ccn(CCO)c1 | CCCC([NH3+])c1ccn(CCOC(F)(F)F)c1 | {
"plogp": {
"source": -2.45,
"target": -1.28,
"change": 1.17
},
"qed": {
"source": 0.69,
"target": 0.83,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.29,
"target": 0.94,
"change": 0.65
},
"mutagenicit... | 5 | train | seen | CCCC([NH3+])c1ccn(CCOC(F)(F)F)c1 | bbbp+plogp+qed |
mumoinstruct:train:57d13da6800395da | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOCC1CCCN(C(=O)NCc2ccc(C[NH+](C)C)cc2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> CCOCC1CCCN(C(=O)NCc2ccc(C#N)cc2)C1 </SMILES> | {"source_smiles": "CCOCC1CCCN(C(=O)NCc2ccc(C[NH+](C)C)cc2)C1", "properties": {"plogp": {"source": -1.05, "target": 0.76, "change": 1.81}, "qed": {"source": 0.79, "target": 0.91, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.75, "target": 0.99, "change": 0.24}, "mutagenicit... | bbbp+plogp+qed | CCOCC1CCCN(C(=O)NCc2ccc(C[NH+](C)C)cc2)C1 | CCOCC1CCCN(C(=O)NCc2ccc(C#N)cc2)C1 | {
"plogp": {
"source": -1.05,
"target": 0.76,
"change": 1.81
},
"qed": {
"source": 0.79,
"target": 0.91,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.75,
"target": 0.99,
"change": 0.24
},
"mutagenicity": {
... | 1 | train | seen | CCOCC1CCCN(C(=O)NCc2ccc(C#N)cc2)C1 | bbbp+plogp+qed |
mumoinstruct:train:8c04c22f556b62c8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)NC(C)C)cc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> CCc1ccc(NC(=O)Cc2ccc(OC)cc2)cc1 </SMILES> | {"source_smiles": "COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)NC(C)C)cc2)cc1", "properties": {"plogp": {"source": 1.79, "target": 2.79, "change": 1.0}, "qed": {"source": 0.79, "target": 0.9, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.62, "target": 0.86, "change": 0.24}, "mutagenicit... | bbbp+plogp+qed | COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)NC(C)C)cc2)cc1 | CCc1ccc(NC(=O)Cc2ccc(OC)cc2)cc1 | {
"plogp": {
"source": 1.79,
"target": 2.79,
"change": 1
},
"qed": {
"source": 0.79,
"target": 0.9,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.62,
"target": 0.86,
"change": 0.24
},
"mutagenicity": {
"so... | 1 | train | seen | CCc1ccc(NC(=O)Cc2ccc(OC)cc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:f2205905ee16f19b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CN(Cc2ccc(Cl)nc2)CC[NH2+]1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only ... | <SMILES> CC1CN(Cc2ccc(Cl)c(Cl)c2)CC[NH2+]1 </SMILES> | {"source_smiles": "CC1CN(Cc2ccc(Cl)nc2)CC[NH2+]1", "properties": {"plogp": {"source": -2.25, "target": -1.03, "change": 1.22}, "qed": {"source": 0.75, "target": 0.86, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.59, "target": 0.9, "change": 0.31}, "mutagenicity": {"sou... | bbbp+plogp+qed | CC1CN(Cc2ccc(Cl)nc2)CC[NH2+]1 | CC1CN(Cc2ccc(Cl)c(Cl)c2)CC[NH2+]1 | {
"plogp": {
"source": -2.25,
"target": -1.03,
"change": 1.22
},
"qed": {
"source": 0.75,
"target": 0.86,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.59,
"target": 0.9,
"change": 0.31
},
"mutagenicity... | 5 | train | seen | CC1CN(Cc2ccc(Cl)c(Cl)c2)CC[NH2+]1 | bbbp+plogp+qed |
mumoinstruct:train:493cdc2e2416c3e7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> [NH3+]C1(CO)CCCC(Oc2ccccc2CO)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should onl... | <SMILES> [NH3+]C1(CO)CCCC(Oc2ccc3ccccc3c2)C1 </SMILES> | {"source_smiles": "[NH3+]C1(CO)CCCC(Oc2ccccc2CO)C1", "properties": {"plogp": {"source": -2.16, "target": -0.67, "change": 1.49}, "qed": {"source": 0.73, "target": 0.9, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.44, "target": 0.74, "change": 0.3}, "mutagenicity": {"sourc... | bbbp+plogp+qed | [NH3+]C1(CO)CCCC(Oc2ccccc2CO)C1 | [NH3+]C1(CO)CCCC(Oc2ccc3ccccc3c2)C1 | {
"plogp": {
"source": -2.16,
"target": -0.67,
"change": 1.49
},
"qed": {
"source": 0.73,
"target": 0.9,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.44,
"target": 0.74,
"change": 0.3
},
"mutagenicity": {
... | 1 | train | seen | [NH3+]C1(CO)CCCC(Oc2ccc3ccccc3c2)C1 | bbbp+plogp+qed |
mumoinstruct:train:1580aa6086885571 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CCc1ccccc1)Nc1cc(C(=O)O)cc(C(=O)O)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> O=C(CCc1ccccc1)Nc1cccc(Cl)c1 </SMILES> | {"source_smiles": "O=C(CCc1ccccc1)Nc1cc(C(=O)O)cc(C(=O)O)c1", "properties": {"plogp": {"source": 1.9, "target": 3.19, "change": 1.29}, "qed": {"source": 0.76, "target": 0.89, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.39, "target": 0.97, "change": 0.58}, "mutagenicity":... | bbbp+plogp+qed | O=C(CCc1ccccc1)Nc1cc(C(=O)O)cc(C(=O)O)c1 | O=C(CCc1ccccc1)Nc1cccc(Cl)c1 | {
"plogp": {
"source": 1.9,
"target": 3.19,
"change": 1.29
},
"qed": {
"source": 0.76,
"target": 0.89,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.39,
"target": 0.97,
"change": 0.58
},
"mutagenicity": {
... | 2 | train | seen | O=C(CCc1ccccc1)Nc1cccc(Cl)c1 | bbbp+plogp+qed |
mumoinstruct:train:61103a1612ee2c26 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1C[NH+]2CCCC2CN1C1(C[NH3+])CC[NH+](C)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> CC1CCC(C[NH3+])(N2CC3CCC[NH+]3CC2C)CC1C </SMILES> | {"source_smiles": "CC1C[NH+]2CCCC2CN1C1(C[NH3+])CC[NH+](C)CC1", "properties": {"plogp": {"source": -8.28, "target": -5.12, "change": 3.16}, "qed": {"source": 0.49, "target": 0.74, "change": 0.25}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.38, "target": 0.76, "change": 0.38}, "mutagen... | bbbp+plogp+qed | CC1C[NH+]2CCCC2CN1C1(C[NH3+])CC[NH+](C)CC1 | CC1CCC(C[NH3+])(N2CC3CCC[NH+]3CC2C)CC1C | {
"plogp": {
"source": -8.28,
"target": -5.12,
"change": 3.16
},
"qed": {
"source": 0.49,
"target": 0.74,
"change": 0.25
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.38,
"target": 0.76,
"change": 0.38
},
"mutagenicity... | 1 | train | seen | CC1CCC(C[NH3+])(N2CC3CCC[NH+]3CC2C)CC1C | bbbp+plogp+qed |
mumoinstruct:train:24240a3a72f61984 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(OC6OC(C(=O)O)C(O)C(O)C6O)c4OC2C(O)C=CC3C1C5 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase ... | <SMILES> CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(OC6OC(C(=O)O)C(O)C(O)C6O)c4OC2C(O)C=CC3C1C5", "properties": {"plogp": {"source": -30.29, "target": -27.85, "change": 2.44}, "qed": {"source": 0.35, "target": 0.7, "change": 0.35}, "drd2": {"source": 0.02, "target": 0.62, "change": 0.6}, "bbbp": {"source": 0.51, "target": 0.96, "change... | bbbp+plogp+qed | CN1CCC23c4c5ccc(OC6OC(C(=O)O)C(O)C(O)C6O)c4OC2C(O)C=CC3C1C5 | CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5 | {
"plogp": {
"source": -30.29,
"target": -27.85,
"change": 2.44
},
"qed": {
"source": 0.35,
"target": 0.7,
"change": 0.35
},
"drd2": {
"source": 0.02,
"target": 0.62,
"change": 0.6
},
"bbbp": {
"source": 0.51,
"target": 0.96,
"change": 0.45
},
"mutagenic... | 4 | train | seen | CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5 | bbbp+plogp+qed |
mumoinstruct:train:faa644019c08309f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(Cl)cc1NC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QE... | <SMILES> Cc1ccccc1NC(=O)CN1C(=O)COc2ccc(Cl)cc21 </SMILES> | {"source_smiles": "Cc1ccc(Cl)cc1NC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc21", "properties": {"plogp": {"source": 0.73, "target": 1.91, "change": 1.18}, "qed": {"source": 0.7, "target": 0.94, "change": 0.24}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.64, "target": 0.98, "change": 0.34}... | bbbp+plogp+qed | Cc1ccc(Cl)cc1NC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc21 | Cc1ccccc1NC(=O)CN1C(=O)COc2ccc(Cl)cc21 | {
"plogp": {
"source": 0.73,
"target": 1.91,
"change": 1.18
},
"qed": {
"source": 0.7,
"target": 0.94,
"change": 0.24
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.64,
"target": 0.98,
"change": 0.34
},
"mutagenicity": {
... | 0 | train | seen | Cc1ccccc1NC(=O)CN1C(=O)COc2ccc(Cl)cc21 | bbbp+plogp+qed |
mumoinstruct:train:7d9af7ced829617c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(Cl)cc1S(=O)(=O)NCC[NH+]1CCOCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> CCCNS(=O)(=O)c1cc(Cl)ccc1OC </SMILES> | {"source_smiles": "COc1ccc(Cl)cc1S(=O)(=O)NCC[NH+]1CCOCC1", "properties": {"plogp": {"source": -2.38, "target": 1.39, "change": 3.77}, "qed": {"source": 0.74, "target": 0.88, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.27, "target": 0.79, "change": 0.52}, "mutagenicity":... | bbbp+plogp+qed | COc1ccc(Cl)cc1S(=O)(=O)NCC[NH+]1CCOCC1 | CCCNS(=O)(=O)c1cc(Cl)ccc1OC | {
"plogp": {
"source": -2.38,
"target": 1.39,
"change": 3.77
},
"qed": {
"source": 0.74,
"target": 0.88,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.27,
"target": 0.79,
"change": 0.52
},
"mutagenicity": {
... | 1 | train | seen | CCCNS(=O)(=O)c1cc(Cl)ccc1OC | bbbp+plogp+qed |
mumoinstruct:train:5de1bb6cb22b6d3b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(C[NH+]1CCCC1Cn1cncn1)NC1CCCCNC1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> O=C(C[NH+]1CCCC1Cn1cncn1)NC(C1CC1)C1CC1 </SMILES> | {"source_smiles": "O=C(C[NH+]1CCCC1Cn1cncn1)NC1CCCCNC1=O", "properties": {"plogp": {"source": -8.37, "target": -3.78, "change": 4.59}, "qed": {"source": 0.59, "target": 0.72, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.12, "target": 0.47, "change": 0.35}, "mutagenicity... | bbbp+plogp+qed | O=C(C[NH+]1CCCC1Cn1cncn1)NC1CCCCNC1=O | O=C(C[NH+]1CCCC1Cn1cncn1)NC(C1CC1)C1CC1 | {
"plogp": {
"source": -8.37,
"target": -3.78,
"change": 4.59
},
"qed": {
"source": 0.59,
"target": 0.72,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.12,
"target": 0.47,
"change": 0.35
},
"mutagenicity... | 1 | train | seen | O=C(C[NH+]1CCCC1Cn1cncn1)NC(C1CC1)C1CC1 | bbbp+plogp+qed |
mumoinstruct:train:d25dc2b907c47f75 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+]1CCN(CCCNC(=O)c2ccc3c(c2O)OC(C)(C)C3)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> CC1(C)Cc2ccc(C(=O)NCCCS(C)(=O)=O)c(O)c2O1 </SMILES> | {"source_smiles": "C[NH+]1CCN(CCCNC(=O)c2ccc3c(c2O)OC(C)(C)C3)CC1", "properties": {"plogp": {"source": -2.08, "target": -0.07, "change": 2.01}, "qed": {"source": 0.66, "target": 0.79, "change": 0.13}, "drd2": {"source": 0.38, "target": 0.01, "change": -0.37}, "bbbp": {"source": 0.54, "target": 0.83, "change": 0.29}, "m... | bbbp+plogp+qed | C[NH+]1CCN(CCCNC(=O)c2ccc3c(c2O)OC(C)(C)C3)CC1 | CC1(C)Cc2ccc(C(=O)NCCCS(C)(=O)=O)c(O)c2O1 | {
"plogp": {
"source": -2.08,
"target": -0.07,
"change": 2.01
},
"qed": {
"source": 0.66,
"target": 0.79,
"change": 0.13
},
"drd2": {
"source": 0.38,
"target": 0.01,
"change": -0.37
},
"bbbp": {
"source": 0.54,
"target": 0.83,
"change": 0.29
},
"mutageni... | 5 | train | seen | CC1(C)Cc2ccc(C(=O)NCCCS(C)(=O)=O)c(O)c2O1 | bbbp+plogp+qed |
mumoinstruct:train:65f7140644f04227 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc3c(c2)CCN(C(=O)CO)CC3)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(c2ccc3c(c2)CCC3)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc3c(c2)CCN(C(=O)CO)CC3)C(=O)O1", "properties": {"plogp": {"source": -4.83, "target": 0.02, "change": 4.85}, "qed": {"source": 0.79, "target": 0.91, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.62, "target": 0.99, "change": 0.37}, "mut... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc3c(c2)CCN(C(=O)CO)CC3)C(=O)O1 | CC(=O)NCC1CN(c2ccc3c(c2)CCC3)C(=O)O1 | {
"plogp": {
"source": -4.83,
"target": 0.02,
"change": 4.85
},
"qed": {
"source": 0.79,
"target": 0.91,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.62,
"target": 0.99,
"change": 0.37
},
"mutagenicity"... | 4 | train | seen | CC(=O)NCC1CN(c2ccc3c(c2)CCC3)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:2b1f9b36a3059669 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(=O)oc2c(C[NH2+]CCO)c(O)ccc12 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> Cc1cc(C[NH2+]Cc2c(O)ccc3c(C)cc(=O)oc23)ccc1F </SMILES> | {"source_smiles": "Cc1cc(=O)oc2c(C[NH2+]CCO)c(O)ccc12", "properties": {"plogp": {"source": -2.19, "target": 0.04, "change": 2.23}, "qed": {"source": 0.52, "target": 0.72, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.11, "target": 0.37, "change": 0.26}, "mutagenicity": {"so... | bbbp+plogp+qed | Cc1cc(=O)oc2c(C[NH2+]CCO)c(O)ccc12 | Cc1cc(C[NH2+]Cc2c(O)ccc3c(C)cc(=O)oc23)ccc1F | {
"plogp": {
"source": -2.19,
"target": 0.04,
"change": 2.23
},
"qed": {
"source": 0.52,
"target": 0.72,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.11,
"target": 0.37,
"change": 0.26
},
"mutagenicity": {
... | 1 | train | seen | Cc1cc(C[NH2+]Cc2c(O)ccc3c(C)cc(=O)oc23)ccc1F | bbbp+plogp+qed |
mumoinstruct:train:f12ff2e9ecd9eb7b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(CC[NH+](C)C)NC(=O)C(=O)Nc1ccc(C(N)=O)cc1F </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> CCC(C)NC(=O)C(=O)Nc1ccc(C(N)=O)cc1F </SMILES> | {"source_smiles": "CC(CC[NH+](C)C)NC(=O)C(=O)Nc1ccc(C(N)=O)cc1F", "properties": {"plogp": {"source": -2.86, "target": -0.27, "change": 2.59}, "qed": {"source": 0.5, "target": 0.71, "change": 0.21}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.34, "target": 0.87, "change": 0.53}, "mutageni... | bbbp+plogp+qed | CC(CC[NH+](C)C)NC(=O)C(=O)Nc1ccc(C(N)=O)cc1F | CCC(C)NC(=O)C(=O)Nc1ccc(C(N)=O)cc1F | {
"plogp": {
"source": -2.86,
"target": -0.27,
"change": 2.59
},
"qed": {
"source": 0.5,
"target": 0.71,
"change": 0.21
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.34,
"target": 0.87,
"change": 0.53
},
"mutagenicity": {
... | 1 | train | seen | CCC(C)NC(=O)C(=O)Nc1ccc(C(N)=O)cc1F | bbbp+plogp+qed |
mumoinstruct:train:276f4f80508d8180 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C(=O)CNc1ccc(CNS(C)(=O)=O)cc1)C(CN1CCC(O)C1)c1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> CN(C(=O)CNc1ccc(Cl)c(Cl)c1)C(CN1CCC(O)C1)c1ccccc1 </SMILES> | {"source_smiles": "CN(C(=O)CNc1ccc(CNS(C)(=O)=O)cc1)C(CN1CCC(O)C1)c1ccccc1", "properties": {"plogp": {"source": -0.69, "target": 1.05, "change": 1.74}, "qed": {"source": 0.5, "target": 0.72, "change": 0.22}, "drd2": {"source": 0.0, "target": 0.39, "change": 0.39}, "bbbp": {"source": 0.34, "target": 0.8, "change": 0.46}... | bbbp+plogp+qed | CN(C(=O)CNc1ccc(CNS(C)(=O)=O)cc1)C(CN1CCC(O)C1)c1ccccc1 | CN(C(=O)CNc1ccc(Cl)c(Cl)c1)C(CN1CCC(O)C1)c1ccccc1 | {
"plogp": {
"source": -0.69,
"target": 1.05,
"change": 1.74
},
"qed": {
"source": 0.5,
"target": 0.72,
"change": 0.22
},
"drd2": {
"source": 0,
"target": 0.39,
"change": 0.39
},
"bbbp": {
"source": 0.34,
"target": 0.8,
"change": 0.46
},
"mutagenicity": ... | 0 | train | seen | CN(C(=O)CNc1ccc(Cl)c(Cl)c1)C(CN1CCC(O)C1)c1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:1c8214219e4ac8c2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccnc(Nc2nc(CC(=O)NCc3ccc(S(N)(=O)=O)cc3)cs2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> Cc1ccnc(Nc2nc(CC(=O)NCCc3ccccc3)cs2)c1 </SMILES> | {"source_smiles": "Cc1ccnc(Nc2nc(CC(=O)NCc3ccc(S(N)(=O)=O)cc3)cs2)c1", "properties": {"plogp": {"source": 0.83, "target": 2.02, "change": 1.19}, "qed": {"source": 0.54, "target": 0.68, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.58, "target": 0.89, "change": 0.31}, "muta... | bbbp+plogp+qed | Cc1ccnc(Nc2nc(CC(=O)NCc3ccc(S(N)(=O)=O)cc3)cs2)c1 | Cc1ccnc(Nc2nc(CC(=O)NCCc3ccccc3)cs2)c1 | {
"plogp": {
"source": 0.83,
"target": 2.02,
"change": 1.19
},
"qed": {
"source": 0.54,
"target": 0.68,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.58,
"target": 0.89,
"change": 0.31
},
"mutagenicity": {
... | 5 | train | seen | Cc1ccnc(Nc2nc(CC(=O)NCCc3ccccc3)cs2)c1 | bbbp+plogp+qed |
mumoinstruct:train:aea4169ae29a9195 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOC(=O)C(=O)Nc1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and in... | <SMILES> CC(C)(C)c1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 </SMILES> | {"source_smiles": "CCOC(=O)C(=O)Nc1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1", "properties": {"plogp": {"source": 2.47, "target": 3.89, "change": 1.42}, "qed": {"source": 0.21, "target": 0.36, "change": 0.15}, "drd2": {"source": 0.2, "target": 0.62, "change": 0.42}, "bbbp": {"source": 0.51, "target": 0.73, "ch... | bbbp+plogp+qed | CCOC(=O)C(=O)Nc1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 | CC(C)(C)c1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 | {
"plogp": {
"source": 2.47,
"target": 3.89,
"change": 1.42
},
"qed": {
"source": 0.21,
"target": 0.36,
"change": 0.15
},
"drd2": {
"source": 0.2,
"target": 0.62,
"change": 0.42
},
"bbbp": {
"source": 0.51,
"target": 0.73,
"change": 0.22
},
"mutagenicity... | 5 | train | seen | CC(C)(C)c1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:b0c13434750169b2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CSc1ccnc(C(=O)[O-])c1)NCC1CCCO1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should... | <SMILES> O=C(CSc1ccc(Cl)cc1)NCC1CCCO1 </SMILES> | {"source_smiles": "O=C(CSc1ccnc(C(=O)[O-])c1)NCC1CCCO1", "properties": {"plogp": {"source": -1.81, "target": 1.18, "change": 2.99}, "qed": {"source": 0.73, "target": 0.85, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.55, "target": 0.99, "change": 0.44}, "mutagenicity": {"... | bbbp+plogp+qed | O=C(CSc1ccnc(C(=O)[O-])c1)NCC1CCCO1 | O=C(CSc1ccc(Cl)cc1)NCC1CCCO1 | {
"plogp": {
"source": -1.81,
"target": 1.18,
"change": 2.99
},
"qed": {
"source": 0.73,
"target": 0.85,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.55,
"target": 0.99,
"change": 0.44
},
"mutagenicity": {
... | 0 | train | seen | O=C(CSc1ccc(Cl)cc1)NCC1CCCO1 | bbbp+plogp+qed |
mumoinstruct:train:16ac419ca9385611 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(NC)C(NC)C3)c(F)c21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CCNCc1c(F)cc2c(=O)c(C(=O)O)cn(CC)c2c1F </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(NC)C(NC)C3)c(F)c21", "properties": {"plogp": {"source": -1.59, "target": 0.51, "change": 2.1}, "qed": {"source": 0.72, "target": 0.89, "change": 0.17}, "drd2": {"source": 0.05, "target": 0.01, "change": -0.04}, "bbbp": {"source": 0.21, "target": 0.57, "change": 0.36},... | bbbp+plogp+qed | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(NC)C(NC)C3)c(F)c21 | CCNCc1c(F)cc2c(=O)c(C(=O)O)cn(CC)c2c1F | {
"plogp": {
"source": -1.59,
"target": 0.51,
"change": 2.1
},
"qed": {
"source": 0.72,
"target": 0.89,
"change": 0.17
},
"drd2": {
"source": 0.05,
"target": 0.01,
"change": -0.04
},
"bbbp": {
"source": 0.21,
"target": 0.57,
"change": 0.36
},
"mutagenici... | 0 | train | seen | CCNCc1c(F)cc2c(=O)c(C(=O)O)cn(CC)c2c1F | bbbp+plogp+qed |
mumoinstruct:train:1da004e9af652614 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=CN1CCN(S(=O)(=O)c2ccc(C(=O)[O-])cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> O=CN1CCN(S(=O)(=O)c2ccc(C(=O)NCc3ccccc3)cc2)CC1 </SMILES> | {"source_smiles": "O=CN1CCN(S(=O)(=O)c2ccc(C(=O)[O-])cc2)CC1", "properties": {"plogp": {"source": -2.07, "target": 0.43, "change": 2.5}, "qed": {"source": 0.63, "target": 0.75, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.34, "target": 0.59, "change": 0.25}, "mutagenicity... | bbbp+plogp+qed | O=CN1CCN(S(=O)(=O)c2ccc(C(=O)[O-])cc2)CC1 | O=CN1CCN(S(=O)(=O)c2ccc(C(=O)NCc3ccccc3)cc2)CC1 | {
"plogp": {
"source": -2.07,
"target": 0.43,
"change": 2.5
},
"qed": {
"source": 0.63,
"target": 0.75,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.34,
"target": 0.59,
"change": 0.25
},
"mutagenicity": {
... | 1 | train | seen | O=CN1CCN(S(=O)(=O)c2ccc(C(=O)NCc3ccccc3)cc2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:da61bfafbaff0f24 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> CCc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1", "properties": {"plogp": {"source": 0.24, "target": 1.74, "change": 1.5}, "qed": {"source": 0.73, "target": 0.85, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.59, "target": 0.9, "change": 0.31}, ... | bbbp+plogp+qed | NS(=O)(=O)c1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1 | CCc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1 | {
"plogp": {
"source": 0.24,
"target": 1.74,
"change": 1.5
},
"qed": {
"source": 0.73,
"target": 0.85,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.59,
"target": 0.9,
"change": 0.31
},
"mutagenicity": {
"... | 5 | train | seen | CCc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:7f88add69aaba448 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCCN1CCOCC1)c1ccc(O)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(NCCN1CCOCC1)c1ccc(Cl)c(Cl)c1 </SMILES> | {"source_smiles": "O=C(NCCN1CCOCC1)c1ccc(O)nc1", "properties": {"plogp": {"source": -0.69, "target": 1.39, "change": 2.08}, "qed": {"source": 0.78, "target": 0.93, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.64, "target": 0.97, "change": 0.33}, "mutagenicity": {"source":... | bbbp+plogp+qed | O=C(NCCN1CCOCC1)c1ccc(O)nc1 | O=C(NCCN1CCOCC1)c1ccc(Cl)c(Cl)c1 | {
"plogp": {
"source": -0.69,
"target": 1.39,
"change": 2.08
},
"qed": {
"source": 0.78,
"target": 0.93,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.64,
"target": 0.97,
"change": 0.33
},
"mutagenicity": {
... | 5 | train | seen | O=C(NCCN1CCOCC1)c1ccc(Cl)c(Cl)c1 | bbbp+plogp+qed |
mumoinstruct:train:143a2ad75595e389 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C#CCNC(=O)COc1ccc(C[NH2+]C2CC2)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> C#CCNC(=O)COc1ccc(CC(=O)C2CCCC2)nc1 </SMILES> | {"source_smiles": "C#CCNC(=O)COc1ccc(C[NH2+]C2CC2)nc1", "properties": {"plogp": {"source": -2.47, "target": 0.19, "change": 2.66}, "qed": {"source": 0.65, "target": 0.78, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.4, "target": 0.87, "change": 0.47}, "mutagenicity": {"so... | bbbp+plogp+qed | C#CCNC(=O)COc1ccc(C[NH2+]C2CC2)nc1 | C#CCNC(=O)COc1ccc(CC(=O)C2CCCC2)nc1 | {
"plogp": {
"source": -2.47,
"target": 0.19,
"change": 2.66
},
"qed": {
"source": 0.65,
"target": 0.78,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.4,
"target": 0.87,
"change": 0.47
},
"mutagenicity": {
... | 2 | train | seen | C#CCNC(=O)COc1ccc(CC(=O)C2CCCC2)nc1 | bbbp+plogp+qed |
mumoinstruct:train:bbc577ce93b492f4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)C(=O)C(c1ccccc1)N1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase... | <SMILES> c1ccc(N2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1 </SMILES> | {"source_smiles": "CN(C)C(=O)C(c1ccccc1)N1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1", "properties": {"plogp": {"source": 0.52, "target": 1.68, "change": 1.16}, "qed": {"source": 0.43, "target": 0.55, "change": 0.12}, "drd2": {"source": 0.42, "target": 0.96, "change": 0.54}, "bbbp": {"source": 0.65, "target": 0.92, "change"... | bbbp+plogp+qed | CN(C)C(=O)C(c1ccccc1)N1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 | c1ccc(N2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1 | {
"plogp": {
"source": 0.52,
"target": 1.68,
"change": 1.16
},
"qed": {
"source": 0.43,
"target": 0.55,
"change": 0.12
},
"drd2": {
"source": 0.42,
"target": 0.96,
"change": 0.54
},
"bbbp": {
"source": 0.65,
"target": 0.92,
"change": 0.27
},
"mutagenicit... | 1 | train | seen | c1ccc(N2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:6b98ae71e5eb9a8b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+]1CCC(NC(=O)Nc2ncc(Cc3cccc(Cl)c3)s2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> CC(C)C(=O)Nc1ncc(Cc2cccc(Cl)c2)s1 </SMILES> | {"source_smiles": "C[NH+]1CCC(NC(=O)Nc2ncc(Cc3cccc(Cl)c3)s2)CC1", "properties": {"plogp": {"source": -0.33, "target": 2.4, "change": 2.73}, "qed": {"source": 0.78, "target": 0.93, "change": 0.15}, "drd2": {"source": 0.02, "target": 0.0, "change": -0.02}, "bbbp": {"source": 0.74, "target": 0.96, "change": 0.22}, "mutage... | bbbp+plogp+qed | C[NH+]1CCC(NC(=O)Nc2ncc(Cc3cccc(Cl)c3)s2)CC1 | CC(C)C(=O)Nc1ncc(Cc2cccc(Cl)c2)s1 | {
"plogp": {
"source": -0.33,
"target": 2.4,
"change": 2.73
},
"qed": {
"source": 0.78,
"target": 0.93,
"change": 0.15
},
"drd2": {
"source": 0.02,
"target": 0,
"change": -0.02
},
"bbbp": {
"source": 0.74,
"target": 0.96,
"change": 0.22
},
"mutagenicity"... | 0 | train | seen | CC(C)C(=O)Nc1ncc(Cc2cccc(Cl)c2)s1 | bbbp+plogp+qed |
mumoinstruct:train:03c37de2f5bc80df | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Nc1ccc(N2CCCC2)nc1)C(=O)NC1CC[NH+]2CCCCC12 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> O=C(Nc1ccc(N2CCCC2)nc1)C(=O)NC1CCCCC1 </SMILES> | {"source_smiles": "O=C(Nc1ccc(N2CCCC2)nc1)C(=O)NC1CC[NH+]2CCCCC12", "properties": {"plogp": {"source": -3.11, "target": 1.07, "change": 4.18}, "qed": {"source": 0.66, "target": 0.84, "change": 0.18}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.29, "target": 0.9, "change": 0.61}, "muta... | bbbp+plogp+qed | O=C(Nc1ccc(N2CCCC2)nc1)C(=O)NC1CC[NH+]2CCCCC12 | O=C(Nc1ccc(N2CCCC2)nc1)C(=O)NC1CCCCC1 | {
"plogp": {
"source": -3.11,
"target": 1.07,
"change": 4.18
},
"qed": {
"source": 0.66,
"target": 0.84,
"change": 0.18
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.29,
"target": 0.9,
"change": 0.61
},
"mutagenicity"... | 5 | train | seen | O=C(Nc1ccc(N2CCCC2)nc1)C(=O)NC1CCCCC1 | bbbp+plogp+qed |
mumoinstruct:train:218cc5f9c3f899df | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(NC(=O)c2ccc(-n3cnnc3)cc2)no1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> Cc1cc(NC(=O)c2ccc(C(C)(C)C)cc2)no1 </SMILES> | {"source_smiles": "Cc1cc(NC(=O)c2ccc(-n3cnnc3)cc2)no1", "properties": {"plogp": {"source": 0.67, "target": 2.35, "change": 1.68}, "qed": {"source": 0.78, "target": 0.9, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.71, "target": 0.96, "change": 0.25}, "mutagenicity": {"sou... | bbbp+plogp+qed | Cc1cc(NC(=O)c2ccc(-n3cnnc3)cc2)no1 | Cc1cc(NC(=O)c2ccc(C(C)(C)C)cc2)no1 | {
"plogp": {
"source": 0.67,
"target": 2.35,
"change": 1.68
},
"qed": {
"source": 0.78,
"target": 0.9,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.71,
"target": 0.96,
"change": 0.25
},
"mutagenicity": {
... | 5 | train | seen | Cc1cc(NC(=O)c2ccc(C(C)(C)C)cc2)no1 | bbbp+plogp+qed |
mumoinstruct:train:6c51ab10dca17195 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc(C(O)Cn2ccnc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contai... | <SMILES> OC(Cn1ccnc1)c1ccc(Cl)c(Cl)c1 </SMILES> | {"source_smiles": "Oc1ccc(C(O)Cn2ccnc2)cc1", "properties": {"plogp": {"source": -0.11, "target": 0.98, "change": 1.09}, "qed": {"source": 0.79, "target": 0.92, "change": 0.13}, "drd2": {"source": 0.02, "target": 0.0, "change": -0.02}, "bbbp": {"source": 0.05, "target": 0.54, "change": 0.49}, "mutagenicity": {"source": ... | bbbp+plogp+qed | Oc1ccc(C(O)Cn2ccnc2)cc1 | OC(Cn1ccnc1)c1ccc(Cl)c(Cl)c1 | {
"plogp": {
"source": -0.11,
"target": 0.98,
"change": 1.09
},
"qed": {
"source": 0.79,
"target": 0.92,
"change": 0.13
},
"drd2": {
"source": 0.02,
"target": 0,
"change": -0.02
},
"bbbp": {
"source": 0.05,
"target": 0.54,
"change": 0.49
},
"mutagenicity... | 2 | train | seen | OC(Cn1ccnc1)c1ccc(Cl)c(Cl)c1 | bbbp+plogp+qed |
mumoinstruct:train:e79b0ab9eba65455 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCN(CC)C(=O)c1c(N2CCN(CCO)CC2)c2cccnc2n2c(C(C)C)nnc12 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> CCN(CC)C(=O)c1c(NC(C)C)c2cccnc2n2c(C(C)C)nnc12 </SMILES> | {"source_smiles": "CCN(CC)C(=O)c1c(N2CCN(CCO)CC2)c2cccnc2n2c(C(C)C)nnc12", "properties": {"plogp": {"source": 0.05, "target": 1.19, "change": 1.14}, "qed": {"source": 0.6, "target": 0.72, "change": 0.12}, "drd2": {"source": 0.28, "target": 0.0, "change": -0.28}, "bbbp": {"source": 0.66, "target": 0.9, "change": 0.24}, ... | bbbp+plogp+qed | CCN(CC)C(=O)c1c(N2CCN(CCO)CC2)c2cccnc2n2c(C(C)C)nnc12 | CCN(CC)C(=O)c1c(NC(C)C)c2cccnc2n2c(C(C)C)nnc12 | {
"plogp": {
"source": 0.05,
"target": 1.19,
"change": 1.14
},
"qed": {
"source": 0.6,
"target": 0.72,
"change": 0.12
},
"drd2": {
"source": 0.28,
"target": 0,
"change": -0.28
},
"bbbp": {
"source": 0.66,
"target": 0.9,
"change": 0.24
},
"mutagenicity": ... | 5 | train | seen | CCN(CC)C(=O)c1c(NC(C)C)c2cccnc2n2c(C(C)C)nnc12 | bbbp+plogp+qed |
mumoinstruct:train:262ae498b7a5d7cf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CC(C)C[NH+](Cc2ccc(CNC(=O)c3ccccc3-n3cnnn3)cc2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> O=C(NCc1ccc(F)cc1)c1ccccc1-n1cnnn1 </SMILES> | {"source_smiles": "CC1CC(C)C[NH+](Cc2ccc(CNC(=O)c3ccccc3-n3cnnn3)cc2)C1", "properties": {"plogp": {"source": -1.44, "target": 0.99, "change": 2.43}, "qed": {"source": 0.65, "target": 0.8, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.35, "target": 0.97, "change": 0.62}, "m... | bbbp+plogp+qed | CC1CC(C)C[NH+](Cc2ccc(CNC(=O)c3ccccc3-n3cnnn3)cc2)C1 | O=C(NCc1ccc(F)cc1)c1ccccc1-n1cnnn1 | {
"plogp": {
"source": -1.44,
"target": 0.99,
"change": 2.43
},
"qed": {
"source": 0.65,
"target": 0.8,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.35,
"target": 0.97,
"change": 0.62
},
"mutagenicity": {
... | 0 | train | seen | O=C(NCc1ccc(F)cc1)c1ccccc1-n1cnnn1 | bbbp+plogp+qed |
mumoinstruct:train:9b727ba3036d1ebe | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)C1CCC(NC(=O)C(=O)Nc2ccc(SCc3cccnc3)cc2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> O=C(Nc1ccc(SCc2cccnc2)cc1)C(=O)NC1CCCC1 </SMILES> | {"source_smiles": "C[NH+](C)C1CCC(NC(=O)C(=O)Nc2ccc(SCc3cccnc3)cc2)C1", "properties": {"plogp": {"source": -1.33, "target": 1.96, "change": 3.29}, "qed": {"source": 0.51, "target": 0.64, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.32, "target": 0.87, "change": 0.55}, "mu... | bbbp+plogp+qed | C[NH+](C)C1CCC(NC(=O)C(=O)Nc2ccc(SCc3cccnc3)cc2)C1 | O=C(Nc1ccc(SCc2cccnc2)cc1)C(=O)NC1CCCC1 | {
"plogp": {
"source": -1.33,
"target": 1.96,
"change": 3.29
},
"qed": {
"source": 0.51,
"target": 0.64,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.32,
"target": 0.87,
"change": 0.55
},
"mutagenicity": {
... | 0 | train | seen | O=C(Nc1ccc(SCc2cccnc2)cc1)C(=O)NC1CCCC1 | bbbp+plogp+qed |
mumoinstruct:train:da02b261f1fa7f86 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCCN1CCOCC1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> O=C(NCCN1CCOCC1)c1cccc(Cl)c1 </SMILES> | {"source_smiles": "O=C(NCCN1CCOCC1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1", "properties": {"plogp": {"source": -0.18, "target": 1.02, "change": 1.2}, "qed": {"source": 0.72, "target": 0.9, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.63, "target": 0.98, "change": 0.35}, "mutagen... | bbbp+plogp+qed | O=C(NCCN1CCOCC1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 | O=C(NCCN1CCOCC1)c1cccc(Cl)c1 | {
"plogp": {
"source": -0.18,
"target": 1.02,
"change": 1.2
},
"qed": {
"source": 0.72,
"target": 0.9,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.63,
"target": 0.98,
"change": 0.35
},
"mutagenicity": {
... | 1 | train | seen | O=C(NCCN1CCOCC1)c1cccc(Cl)c1 | bbbp+plogp+qed |
mumoinstruct:train:4bc9d5ad91f02a29 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CC[NH+](C(CNC(=O)c2cc3c([nH]c2=O)CCCC3=O)C(C)C)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> CCC(C)C(CNC(=O)c1cc2c([nH]c1=O)CCCC2=O)C(C)C </SMILES> | {"source_smiles": "CC1CC[NH+](C(CNC(=O)c2cc3c([nH]c2=O)CCCC3=O)C(C)C)CC1", "properties": {"plogp": {"source": -2.18, "target": 0.06, "change": 2.24}, "qed": {"source": 0.72, "target": 0.84, "change": 0.12}, "drd2": {"source": 0.02, "target": 0.01, "change": -0.01}, "bbbp": {"source": 0.59, "target": 0.95, "change": 0.3... | bbbp+plogp+qed | CC1CC[NH+](C(CNC(=O)c2cc3c([nH]c2=O)CCCC3=O)C(C)C)CC1 | CCC(C)C(CNC(=O)c1cc2c([nH]c1=O)CCCC2=O)C(C)C | {
"plogp": {
"source": -2.18,
"target": 0.06,
"change": 2.24
},
"qed": {
"source": 0.72,
"target": 0.84,
"change": 0.12
},
"drd2": {
"source": 0.02,
"target": 0.01,
"change": -0.01
},
"bbbp": {
"source": 0.59,
"target": 0.95,
"change": 0.36
},
"mutagenic... | 4 | train | seen | CCC(C)C(CNC(=O)c1cc2c([nH]c1=O)CCCC2=O)C(C)C | bbbp+plogp+qed |
mumoinstruct:train:b980f831eef9e0e0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Nc1nccc(-c2cc3c(n2CCO)CCNC3=O)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> Nc1nccc(-c2cc3c(n2C2CCC2)CCNC3=O)n1 </SMILES> | {"source_smiles": "Nc1nccc(-c2cc3c(n2CCO)CCNC3=O)n1", "properties": {"plogp": {"source": -1.49, "target": -0.3, "change": 1.19}, "qed": {"source": 0.72, "target": 0.88, "change": 0.16}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.69, "target": 0.95, "change": 0.26}, "mutagenicity": {"s... | bbbp+plogp+qed | Nc1nccc(-c2cc3c(n2CCO)CCNC3=O)n1 | Nc1nccc(-c2cc3c(n2C2CCC2)CCNC3=O)n1 | {
"plogp": {
"source": -1.49,
"target": -0.3,
"change": 1.19
},
"qed": {
"source": 0.72,
"target": 0.88,
"change": 0.16
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.69,
"target": 0.95,
"change": 0.26
},
"mutagenicity"... | 0 | train | seen | Nc1nccc(-c2cc3c(n2C2CCC2)CCNC3=O)n1 | bbbp+plogp+qed |
mumoinstruct:train:291b4f2ab2f563d4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(C(=O)NCCC[NH+](C)Cc2ccccc2)c2c(=O)[nH]n(C)c2n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> CCCNC(=O)c1cc(C)nc2c1c(=O)[nH]n2C </SMILES> | {"source_smiles": "Cc1cc(C(=O)NCCC[NH+](C)Cc2ccccc2)c2c(=O)[nH]n(C)c2n1", "properties": {"plogp": {"source": -2.05, "target": -0.32, "change": 1.73}, "qed": {"source": 0.53, "target": 0.84, "change": 0.31}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.39, "target": 0.88, "change": 0.49}, ... | bbbp+plogp+qed | Cc1cc(C(=O)NCCC[NH+](C)Cc2ccccc2)c2c(=O)[nH]n(C)c2n1 | CCCNC(=O)c1cc(C)nc2c1c(=O)[nH]n2C | {
"plogp": {
"source": -2.05,
"target": -0.32,
"change": 1.73
},
"qed": {
"source": 0.53,
"target": 0.84,
"change": 0.31
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.39,
"target": 0.88,
"change": 0.49
},
"mutagenicity": {
... | 2 | train | seen | CCCNC(=O)c1cc(C)nc2c1c(=O)[nH]n2C | bbbp+plogp+qed |
mumoinstruct:train:67ac6c4fb3e83487 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCS(=O)C1CCCCC1[NH2+]Cc1cc[nH]n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> CCS(=O)C1CCCCC1[NH2+]Cc1ccc2ccccc2n1 </SMILES> | {"source_smiles": "CCS(=O)C1CCCCC1[NH2+]Cc1cc[nH]n1", "properties": {"plogp": {"source": -3.91, "target": -1.37, "change": 2.54}, "qed": {"source": 0.81, "target": 0.92, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.54, "target": 0.95, "change": 0.41}, "mutagenicity": {"so... | bbbp+plogp+qed | CCS(=O)C1CCCCC1[NH2+]Cc1cc[nH]n1 | CCS(=O)C1CCCCC1[NH2+]Cc1ccc2ccccc2n1 | {
"plogp": {
"source": -3.91,
"target": -1.37,
"change": 2.54
},
"qed": {
"source": 0.81,
"target": 0.92,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.54,
"target": 0.95,
"change": 0.41
},
"mutagenicity": {
... | 0 | train | seen | CCS(=O)C1CCCCC1[NH2+]Cc1ccc2ccccc2n1 | bbbp+plogp+qed |
mumoinstruct:train:bf70a69ebdda7bc4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(Nc1nccc(N2C(=O)OCC2C(C)C)n1)c1ccc(S(N)(=O)=O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CC(Nc1nccc(N2C(=O)OCC2C(C)C)n1)c1ccccc1 </SMILES> | {"source_smiles": "CC(Nc1nccc(N2C(=O)OCC2C(C)C)n1)c1ccc(S(N)(=O)=O)cc1", "properties": {"plogp": {"source": -0.36, "target": 0.79, "change": 1.15}, "qed": {"source": 0.75, "target": 0.91, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.46, "target": 0.85, "change": 0.39}, "m... | bbbp+plogp+qed | CC(Nc1nccc(N2C(=O)OCC2C(C)C)n1)c1ccc(S(N)(=O)=O)cc1 | CC(Nc1nccc(N2C(=O)OCC2C(C)C)n1)c1ccccc1 | {
"plogp": {
"source": -0.36,
"target": 0.79,
"change": 1.15
},
"qed": {
"source": 0.75,
"target": 0.91,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.46,
"target": 0.85,
"change": 0.39
},
"mutagenicity": {
... | 1 | train | seen | CC(Nc1nccc(N2C(=O)OCC2C(C)C)n1)c1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:85d162eaee575f65 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNC(=O)C(C)Oc1cc([N+](=O)[O-])c(C(=O)[O-])cc1OC </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CNC(=O)C(C)Oc1cc([N+](=O)[O-])c(Cl)cc1OC </SMILES> | {"source_smiles": "CNC(=O)C(C)Oc1cc([N+](=O)[O-])c(C(=O)[O-])cc1OC", "properties": {"plogp": {"source": -1.97, "target": 0.23, "change": 2.2}, "qed": {"source": 0.55, "target": 0.66, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.52, "target": 0.87, "change": 0.35}, "mutage... | bbbp+plogp+qed | CNC(=O)C(C)Oc1cc([N+](=O)[O-])c(C(=O)[O-])cc1OC | CNC(=O)C(C)Oc1cc([N+](=O)[O-])c(Cl)cc1OC | {
"plogp": {
"source": -1.97,
"target": 0.23,
"change": 2.2
},
"qed": {
"source": 0.55,
"target": 0.66,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.52,
"target": 0.87,
"change": 0.35
},
"mutagenicity": {
... | 1 | train | seen | CNC(=O)C(C)Oc1cc([N+](=O)[O-])c(Cl)cc1OC | bbbp+plogp+qed |
mumoinstruct:train:33391444249ea605 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+]=C(NCC1([NH+](C)C)CCOCC1)N1CCC(CN2CCOCC2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> C[NH+]=C(NCC1(SC)CCOCC1)N1CCC(CN2CCOCC2)C1 </SMILES> | {"source_smiles": "C[NH+]=C(NCC1([NH+](C)C)CCOCC1)N1CCC(CN2CCOCC2)C1", "properties": {"plogp": {"source": -5.47, "target": -3.43, "change": 2.04}, "qed": {"source": 0.36, "target": 0.49, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.05, "target": 0.3, "change": 0.25}, "m... | bbbp+plogp+qed | C[NH+]=C(NCC1([NH+](C)C)CCOCC1)N1CCC(CN2CCOCC2)C1 | C[NH+]=C(NCC1(SC)CCOCC1)N1CCC(CN2CCOCC2)C1 | {
"plogp": {
"source": -5.47,
"target": -3.43,
"change": 2.04
},
"qed": {
"source": 0.36,
"target": 0.49,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.05,
"target": 0.3,
"change": 0.25
},
"mutagenicity"... | 0 | train | seen | C[NH+]=C(NCC1(SC)CCOCC1)N1CCC(CN2CCOCC2)C1 | bbbp+plogp+qed |
mumoinstruct:train:b3844285c944769b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1N </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> NC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 </SMILES> | {"source_smiles": "NC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1N", "properties": {"plogp": {"source": -1.56, "target": 0.59, "change": 2.15}, "qed": {"source": 0.75, "target": 0.89, "change": 0.14}, "drd2": {"source": 0.03, "target": 0.03, "change": 0.0}, "bbbp": {"source": 0.3, "target": 0.55, "change": 0.25}, "mutage... | bbbp+plogp+qed | NC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1N | NC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | {
"plogp": {
"source": -1.56,
"target": 0.59,
"change": 2.15
},
"qed": {
"source": 0.75,
"target": 0.89,
"change": 0.14
},
"drd2": {
"source": 0.03,
"target": 0.03,
"change": 0
},
"bbbp": {
"source": 0.3,
"target": 0.55,
"change": 0.25
},
"mutagenicity":... | 0 | train | seen | NC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:a3f58cea3fdf3bbb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(NC(=O)NCc2ccc(C[NH+](C)C)cc2)c(OC)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> COc1ccc(OC)c(NC(=O)NCc2ccc(F)cc2)c1 </SMILES> | {"source_smiles": "COc1ccc(NC(=O)NCc2ccc(C[NH+](C)C)cc2)c(OC)c1", "properties": {"plogp": {"source": 0.14, "target": 2.36, "change": 2.22}, "qed": {"source": 0.72, "target": 0.89, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.44, "target": 0.94, "change": 0.5}, "mutagenici... | bbbp+plogp+qed | COc1ccc(NC(=O)NCc2ccc(C[NH+](C)C)cc2)c(OC)c1 | COc1ccc(OC)c(NC(=O)NCc2ccc(F)cc2)c1 | {
"plogp": {
"source": 0.14,
"target": 2.36,
"change": 2.22
},
"qed": {
"source": 0.72,
"target": 0.89,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.44,
"target": 0.94,
"change": 0.5
},
"mutagenicity": {
... | 0 | train | seen | COc1ccc(OC)c(NC(=O)NCc2ccc(F)cc2)c1 | bbbp+plogp+qed |
mumoinstruct:train:1146d103dd7a1ba7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOc1ccc(CCNC(=O)c2nccnc2C(=O)O)cc1OCC </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> CCOc1ccc(CCNC(=O)c2ccccn2)cc1OCC </SMILES> | {"source_smiles": "CCOc1ccc(CCNC(=O)c2nccnc2C(=O)O)cc1OCC", "properties": {"plogp": {"source": 0.87, "target": 1.89, "change": 1.02}, "qed": {"source": 0.7, "target": 0.81, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.41, "target": 0.89, "change": 0.48}, "mutagenicity": {... | bbbp+plogp+qed | CCOc1ccc(CCNC(=O)c2nccnc2C(=O)O)cc1OCC | CCOc1ccc(CCNC(=O)c2ccccn2)cc1OCC | {
"plogp": {
"source": 0.87,
"target": 1.89,
"change": 1.02
},
"qed": {
"source": 0.7,
"target": 0.81,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.41,
"target": 0.89,
"change": 0.48
},
"mutagenicity": {
... | 5 | train | seen | CCOc1ccc(CCNC(=O)c2ccccn2)cc1OCC | bbbp+plogp+qed |
mumoinstruct:train:fbffe7bb5ced1190 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)C1CCC(NC(=O)C(=O)Nc2ccc(Br)cc2F)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> O=C(Nc1ccc(Br)cc1F)C(=O)NC1CCCC1 </SMILES> | {"source_smiles": "C[NH+](C)C1CCC(NC(=O)C(=O)Nc2ccc(Br)cc2F)C1", "properties": {"plogp": {"source": -2.06, "target": 1.57, "change": 3.63}, "qed": {"source": 0.68, "target": 0.82, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.72, "target": 0.98, "change": 0.26}, "mutagenic... | bbbp+plogp+qed | C[NH+](C)C1CCC(NC(=O)C(=O)Nc2ccc(Br)cc2F)C1 | O=C(Nc1ccc(Br)cc1F)C(=O)NC1CCCC1 | {
"plogp": {
"source": -2.06,
"target": 1.57,
"change": 3.63
},
"qed": {
"source": 0.68,
"target": 0.82,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.72,
"target": 0.98,
"change": 0.26
},
"mutagenicity": {
... | 5 | train | seen | O=C(Nc1ccc(Br)cc1F)C(=O)NC1CCCC1 | bbbp+plogp+qed |
mumoinstruct:train:8ce66f5296f006c8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCCOCC([NH3+])C1C[NH+](C)CCN1C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only... | <SMILES> CCCOCC([NH3+])C1C[NH+](C)CCN1c1cc(F)cc(F)c1 </SMILES> | {"source_smiles": "CCCOCC([NH3+])C1C[NH+](C)CCN1C", "properties": {"plogp": {"source": -6.26, "target": -4.1, "change": 2.16}, "qed": {"source": 0.52, "target": 0.71, "change": 0.19}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.47, "target": 0.69, "change": 0.22}, "mutagenicity": {"so... | bbbp+plogp+qed | CCCOCC([NH3+])C1C[NH+](C)CCN1C | CCCOCC([NH3+])C1C[NH+](C)CCN1c1cc(F)cc(F)c1 | {
"plogp": {
"source": -6.26,
"target": -4.1,
"change": 2.16
},
"qed": {
"source": 0.52,
"target": 0.71,
"change": 0.19
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.47,
"target": 0.69,
"change": 0.22
},
"mutagenicity... | 5 | train | seen | CCCOCC([NH3+])C1C[NH+](C)CCN1c1cc(F)cc(F)c1 | bbbp+plogp+qed |
mumoinstruct:train:94219c589aea07fc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(N2CC(C(=O)Nc3ccc(S(=O)(=O)NC(C)C)cc3)CC2=O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> Cc1ccc(N2CC(C(=O)Nc3ccc(Br)cc3)CC2=O)cc1 </SMILES> | {"source_smiles": "Cc1ccc(N2CC(C(=O)Nc3ccc(S(=O)(=O)NC(C)C)cc3)CC2=O)cc1", "properties": {"plogp": {"source": 1.0, "target": 2.06, "change": 1.06}, "qed": {"source": 0.76, "target": 0.89, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.65, "target": 0.97, "change": 0.32}, "m... | bbbp+plogp+qed | Cc1ccc(N2CC(C(=O)Nc3ccc(S(=O)(=O)NC(C)C)cc3)CC2=O)cc1 | Cc1ccc(N2CC(C(=O)Nc3ccc(Br)cc3)CC2=O)cc1 | {
"plogp": {
"source": 1,
"target": 2.06,
"change": 1.06
},
"qed": {
"source": 0.76,
"target": 0.89,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.65,
"target": 0.97,
"change": 0.32
},
"mutagenicity": {
"s... | 5 | train | seen | Cc1ccc(N2CC(C(=O)Nc3ccc(Br)cc3)CC2=O)cc1 | bbbp+plogp+qed |
mumoinstruct:train:8c7b4dafba241614 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCC(c1cccs1)[NH+]1CCCC1)NC1C=CC(CO)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> CCCC1CC1NC(=O)NCC(c1cccs1)[NH+]1CCCC1 </SMILES> | {"source_smiles": "O=C(NCC(c1cccs1)[NH+]1CCCC1)NC1C=CC(CO)C1", "properties": {"plogp": {"source": -3.41, "target": -2.25, "change": 1.16}, "qed": {"source": 0.58, "target": 0.71, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.02, "change": 0.01}, "bbbp": {"source": 0.44, "target": 0.85, "change": 0.41}, "mutagen... | bbbp+plogp+qed | O=C(NCC(c1cccs1)[NH+]1CCCC1)NC1C=CC(CO)C1 | CCCC1CC1NC(=O)NCC(c1cccs1)[NH+]1CCCC1 | {
"plogp": {
"source": -3.41,
"target": -2.25,
"change": 1.16
},
"qed": {
"source": 0.58,
"target": 0.71,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0.02,
"change": 0.01
},
"bbbp": {
"source": 0.44,
"target": 0.85,
"change": 0.41
},
"mutagenic... | 4 | train | seen | CCCC1CC1NC(=O)NCC(c1cccs1)[NH+]1CCCC1 | bbbp+plogp+qed |
mumoinstruct:train:c85af7927c8a0b84 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+](CC)C1CCN(C(=O)C(=O)Nc2ccc(CC(=O)N(C)C)cc2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> CC1CCCC(C2CCN(C(=O)C(=O)Nc3ccc(CC(=O)N(C)C)cc3)C2)C1 </SMILES> | {"source_smiles": "CC[NH+](CC)C1CCN(C(=O)C(=O)Nc2ccc(CC(=O)N(C)C)cc2)C1", "properties": {"plogp": {"source": -2.44, "target": 0.22, "change": 2.66}, "qed": {"source": 0.68, "target": 0.79, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.3, "target": 0.96, "change": 0.66}, "m... | bbbp+plogp+qed | CC[NH+](CC)C1CCN(C(=O)C(=O)Nc2ccc(CC(=O)N(C)C)cc2)C1 | CC1CCCC(C2CCN(C(=O)C(=O)Nc3ccc(CC(=O)N(C)C)cc3)C2)C1 | {
"plogp": {
"source": -2.44,
"target": 0.22,
"change": 2.66
},
"qed": {
"source": 0.68,
"target": 0.79,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.3,
"target": 0.96,
"change": 0.66
},
"mutagenicity": {
... | 5 | train | seen | CC1CCCC(C2CCN(C(=O)C(=O)Nc3ccc(CC(=O)N(C)C)cc3)C2)C1 | bbbp+plogp+qed |
mumoinstruct:train:f15cc260fa97a145 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=S1(=O)CC(O)C(NCC(c2cccs2)[NH+]2CCCC2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> O=S1(=O)CC(O)C(NCC(SC2CCCC2)c2cccs2)C1 </SMILES> | {"source_smiles": "O=S1(=O)CC(O)C(NCC(c2cccs2)[NH+]2CCCC2)C1", "properties": {"plogp": {"source": -4.43, "target": -1.2, "change": 3.23}, "qed": {"source": 0.66, "target": 0.81, "change": 0.15}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.14, "target": 0.84, "change": 0.7}, "mutagenic... | bbbp+plogp+qed | O=S1(=O)CC(O)C(NCC(c2cccs2)[NH+]2CCCC2)C1 | O=S1(=O)CC(O)C(NCC(SC2CCCC2)c2cccs2)C1 | {
"plogp": {
"source": -4.43,
"target": -1.2,
"change": 3.23
},
"qed": {
"source": 0.66,
"target": 0.81,
"change": 0.15
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.14,
"target": 0.84,
"change": 0.7
},
"mutagenicity"... | 0 | train | seen | O=S1(=O)CC(O)C(NCC(SC2CCCC2)c2cccs2)C1 | bbbp+plogp+qed |
mumoinstruct:train:0d9a9e7d0ca2e7ab | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc(CN2CCCNCCNCCCNCC2)c2cccnc12 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> OCC1CCN(Cc2ccc(O)c3ncccc23)CC1 </SMILES> | {"source_smiles": "Oc1ccc(CN2CCCNCCNCCCNCC2)c2cccnc12", "properties": {"plogp": {"source": -28.55, "target": 1.01, "change": 29.56}, "qed": {"source": 0.65, "target": 0.9, "change": 0.25}, "drd2": {"source": 0.34, "target": 0.06, "change": -0.28}, "bbbp": {"source": 0.57, "target": 0.93, "change": 0.36}, "mutagenicity"... | bbbp+plogp+qed | Oc1ccc(CN2CCCNCCNCCCNCC2)c2cccnc12 | OCC1CCN(Cc2ccc(O)c3ncccc23)CC1 | {
"plogp": {
"source": -28.55,
"target": 1.01,
"change": 29.56
},
"qed": {
"source": 0.65,
"target": 0.9,
"change": 0.25
},
"drd2": {
"source": 0.34,
"target": 0.06,
"change": -0.28
},
"bbbp": {
"source": 0.57,
"target": 0.93,
"change": 0.36
},
"mutageni... | 0 | train | seen | OCC1CCN(Cc2ccc(O)c3ncccc23)CC1 | bbbp+plogp+qed |
mumoinstruct:train:da1ae6f18d007094 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(NC(=O)NCc1ccc(S(N)(=O)=O)cc1)c1ccccn1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> CC(NC(=O)NCc1csc(Br)c1)c1ccccn1 </SMILES> | {"source_smiles": "CC(NC(=O)NCc1ccc(S(N)(=O)=O)cc1)c1ccccn1", "properties": {"plogp": {"source": 0.08, "target": 1.24, "change": 1.16}, "qed": {"source": 0.76, "target": 0.9, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.59, "target": 0.9, "change": 0.31}, "mutagenicity": ... | bbbp+plogp+qed | CC(NC(=O)NCc1ccc(S(N)(=O)=O)cc1)c1ccccn1 | CC(NC(=O)NCc1csc(Br)c1)c1ccccn1 | {
"plogp": {
"source": 0.08,
"target": 1.24,
"change": 1.16
},
"qed": {
"source": 0.76,
"target": 0.9,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.59,
"target": 0.9,
"change": 0.31
},
"mutagenicity": {
"... | 1 | train | seen | CC(NC(=O)NCc1csc(Br)c1)c1ccccn1 | bbbp+plogp+qed |
mumoinstruct:train:96ab129775938bbe | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C#Cc1c(C#N)ncn1C1OC(CO)C(O)C1O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only... | <SMILES> C#Cc1c(C#N)ncn1C1OC(c2ccccc2Cl)C(O)C1O </SMILES> | {"source_smiles": "C#Cc1c(C#N)ncn1C1OC(CO)C(O)C1O", "properties": {"plogp": {"source": -4.05, "target": -1.76, "change": 2.29}, "qed": {"source": 0.54, "target": 0.81, "change": 0.27}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.39, "target": 0.6, "change": 0.21}, "mutagenicity": {"sourc... | bbbp+plogp+qed | C#Cc1c(C#N)ncn1C1OC(CO)C(O)C1O | C#Cc1c(C#N)ncn1C1OC(c2ccccc2Cl)C(O)C1O | {
"plogp": {
"source": -4.05,
"target": -1.76,
"change": 2.29
},
"qed": {
"source": 0.54,
"target": 0.81,
"change": 0.27
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.39,
"target": 0.6,
"change": 0.21
},
"mutagenicity": {
... | 0 | train | seen | C#Cc1c(C#N)ncn1C1OC(c2ccccc2Cl)C(O)C1O | bbbp+plogp+qed |
mumoinstruct:train:e96edd1f7b72d632 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C#CCN(CC(=O)[O-])C(=O)CCNC(=O)C(C)(C)C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> C#CCN(CC)C(=O)CCNC(=O)C(C)(C)C </SMILES> | {"source_smiles": "C#CCN(CC(=O)[O-])C(=O)CCNC(=O)C(C)(C)C", "properties": {"plogp": {"source": -2.59, "target": -0.27, "change": 2.32}, "qed": {"source": 0.61, "target": 0.73, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.58, "target": 0.92, "change": 0.34}, "mutagenicity"... | bbbp+plogp+qed | C#CCN(CC(=O)[O-])C(=O)CCNC(=O)C(C)(C)C | C#CCN(CC)C(=O)CCNC(=O)C(C)(C)C | {
"plogp": {
"source": -2.59,
"target": -0.27,
"change": 2.32
},
"qed": {
"source": 0.61,
"target": 0.73,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.58,
"target": 0.92,
"change": 0.34
},
"mutagenicity": {
... | 5 | train | seen | C#CCN(CC)C(=O)CCNC(=O)C(C)(C)C | bbbp+plogp+qed |
mumoinstruct:train:dcfd41d56bae1e10 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)[NH+]1CCCC(C(=O)Nc2ccc(C3[NH+]=c4ccccc4=[NH+]3)cc2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase Q... | <SMILES> CC(C)[NH+]1CCCC(C(=O)Nc2ccc(I)cc2)C1 </SMILES> | {"source_smiles": "CC(C)[NH+]1CCCC(C(=O)Nc2ccc(C3[NH+]=c4ccccc4=[NH+]3)cc2)C1", "properties": {"plogp": {"source": -5.71, "target": -1.38, "change": 4.33}, "qed": {"source": 0.47, "target": 0.78, "change": 0.31}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.54, "target": 0.84, "change": 0... | bbbp+plogp+qed | CC(C)[NH+]1CCCC(C(=O)Nc2ccc(C3[NH+]=c4ccccc4=[NH+]3)cc2)C1 | CC(C)[NH+]1CCCC(C(=O)Nc2ccc(I)cc2)C1 | {
"plogp": {
"source": -5.71,
"target": -1.38,
"change": 4.33
},
"qed": {
"source": 0.47,
"target": 0.78,
"change": 0.31
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.54,
"target": 0.84,
"change": 0.3
},
"mutagenicity": {
... | 4 | train | seen | CC(C)[NH+]1CCCC(C(=O)Nc2ccc(I)cc2)C1 | bbbp+plogp+qed |
mumoinstruct:train:439e4edd30b73583 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(CC2NCCCc3cc(O)c(O)cc32)cc(OC)c1OC </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> COc1cc(CC2NCCc3cc(Cl)c(Cl)cc32)cc(OC)c1OC </SMILES> | {"source_smiles": "COc1cc(CC2NCCCc3cc(O)c(O)cc32)cc(OC)c1OC", "properties": {"plogp": {"source": -2.8, "target": 1.84, "change": 4.64}, "qed": {"source": 0.71, "target": 0.83, "change": 0.12}, "drd2": {"source": 0.7, "target": 0.65, "change": -0.05}, "bbbp": {"source": 0.45, "target": 0.88, "change": 0.43}, "mutagenici... | bbbp+plogp+qed | COc1cc(CC2NCCCc3cc(O)c(O)cc32)cc(OC)c1OC | COc1cc(CC2NCCc3cc(Cl)c(Cl)cc32)cc(OC)c1OC | {
"plogp": {
"source": -2.8,
"target": 1.84,
"change": 4.64
},
"qed": {
"source": 0.71,
"target": 0.83,
"change": 0.12
},
"drd2": {
"source": 0.7,
"target": 0.65,
"change": -0.05
},
"bbbp": {
"source": 0.45,
"target": 0.88,
"change": 0.43
},
"mutagenicit... | 2 | train | seen | COc1cc(CC2NCCc3cc(Cl)c(Cl)cc32)cc(OC)c1OC | bbbp+plogp+qed |
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