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:300a5ea682424ed0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCN(C(=O)C2CCCNC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCN(C(=O)C2CC2)CC1 </SMILES> | {"source_smiles": "O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCN(C(=O)C2CCCNC2)CC1", "properties": {"plogp": {"source": -0.96, "target": 0.11, "change": 1.07}, "qed": {"source": 0.78, "target": 0.89, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.59, "target": 0.87, "change": 0.28},... | bbbp+plogp+qed | O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCN(C(=O)C2CCCNC2)CC1 | O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCN(C(=O)C2CC2)CC1 | {
"plogp": {
"source": -0.96,
"target": 0.11,
"change": 1.07
},
"qed": {
"source": 0.78,
"target": 0.89,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.59,
"target": 0.87,
"change": 0.28
},
"mutagenicity... | 1 | train | seen | O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCN(C(=O)C2CC2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:b6261fb7d6d663ca | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(CNC(=O)NC(c1ccc(F)cc1)C1CCCO1)C[NH+]1CCCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> C=CCNC(=O)NC(c1ccc(F)cc1)C1CCCO1 </SMILES> | {"source_smiles": "CC(CNC(=O)NC(c1ccc(F)cc1)C1CCCO1)C[NH+]1CCCC1", "properties": {"plogp": {"source": -2.05, "target": 0.17, "change": 2.22}, "qed": {"source": 0.69, "target": 0.81, "change": 0.12}, "drd2": {"source": 0.04, "target": 0.0, "change": -0.04}, "bbbp": {"source": 0.47, "target": 0.99, "change": 0.52}, "muta... | bbbp+plogp+qed | CC(CNC(=O)NC(c1ccc(F)cc1)C1CCCO1)C[NH+]1CCCC1 | C=CCNC(=O)NC(c1ccc(F)cc1)C1CCCO1 | {
"plogp": {
"source": -2.05,
"target": 0.17,
"change": 2.22
},
"qed": {
"source": 0.69,
"target": 0.81,
"change": 0.12
},
"drd2": {
"source": 0.04,
"target": 0,
"change": -0.04
},
"bbbp": {
"source": 0.47,
"target": 0.99,
"change": 0.52
},
"mutagenicity... | 0 | train | seen | C=CCNC(=O)NC(c1ccc(F)cc1)C1CCCO1 | bbbp+plogp+qed |
mumoinstruct:train:3bdd9ccbd6ca68cf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNNC(=O)C1CCC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CN1Cc1c(F)cccc1OC </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and ... | <SMILES> COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C </SMILES> | {"source_smiles": "CNNC(=O)C1CCC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CN1Cc1c(F)cccc1OC", "properties": {"plogp": {"source": -0.1, "target": 1.44, "change": 1.54}, "qed": {"source": 0.25, "target": 0.41, "change": 0.16}, "drd2": {"source": 0.08, "target": 0.34, "change": 0.26}, "bbbp": {"source": 0.39, "target": 0.78, ... | bbbp+plogp+qed | CNNC(=O)C1CCC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CN1Cc1c(F)cccc1OC | COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C | {
"plogp": {
"source": -0.1,
"target": 1.44,
"change": 1.54
},
"qed": {
"source": 0.25,
"target": 0.41,
"change": 0.16
},
"drd2": {
"source": 0.08,
"target": 0.34,
"change": 0.26
},
"bbbp": {
"source": 0.39,
"target": 0.78,
"change": 0.39
},
"mutagenicit... | 0 | train | seen | COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C | bbbp+plogp+qed |
mumoinstruct:train:ab0b858a59623ed7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1(C)CC(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)CC(C)(C)N1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> CC1(C)CC(NC(=O)c2cc(Cl)ccc2Cl)CC(C)(C)N1 </SMILES> | {"source_smiles": "CC1(C)CC(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)CC(C)(C)N1", "properties": {"plogp": {"source": 0.78, "target": 2.16, "change": 1.38}, "qed": {"source": 0.75, "target": 0.86, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.76, "target": 0.97, "change": 0.21... | bbbp+plogp+qed | CC1(C)CC(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)CC(C)(C)N1 | CC1(C)CC(NC(=O)c2cc(Cl)ccc2Cl)CC(C)(C)N1 | {
"plogp": {
"source": 0.78,
"target": 2.16,
"change": 1.38
},
"qed": {
"source": 0.75,
"target": 0.86,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.76,
"target": 0.97,
"change": 0.21
},
"mutagenicity":... | 0 | train | seen | CC1(C)CC(NC(=O)c2cc(Cl)ccc2Cl)CC(C)(C)N1 | bbbp+plogp+qed |
mumoinstruct:train:72cc223d833a6fb6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(-c3nnc(C[S+](C)[O-])s3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> CC(=O)NCC1CN(c2ccc(-c3cc(C)no3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(-c3nnc(C[S+](C)[O-])s3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -1.39, "target": 0.17, "change": 1.56}, "qed": {"source": 0.72, "target": 0.93, "change": 0.21}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.58, "target": 0.93, "change": 0.35... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(-c3nnc(C[S+](C)[O-])s3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(-c3cc(C)no3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.39,
"target": 0.17,
"change": 1.56
},
"qed": {
"source": 0.72,
"target": 0.93,
"change": 0.21
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.58,
"target": 0.93,
"change": 0.35
},
"mutagenicity": {
... | 0 | train | seen | CC(=O)NCC1CN(c2ccc(-c3cc(C)no3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:8c15b111a6f87f31 | 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> CN(C)CC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 </SMILES> | {"source_smiles": "NC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1N", "properties": {"plogp": {"source": -1.56, "target": 0.3, "change": 1.86}, "qed": {"source": 0.75, "target": 0.87, "change": 0.12}, "drd2": {"source": 0.03, "target": 0.05, "change": 0.02}, "bbbp": {"source": 0.3, "target": 0.65, "change": 0.35}, "mutage... | bbbp+plogp+qed | NC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1N | CN(C)CC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 | {
"plogp": {
"source": -1.56,
"target": 0.3,
"change": 1.86
},
"qed": {
"source": 0.75,
"target": 0.87,
"change": 0.12
},
"drd2": {
"source": 0.03,
"target": 0.05,
"change": 0.02
},
"bbbp": {
"source": 0.3,
"target": 0.65,
"change": 0.35
},
"mutagenicity... | 2 | train | seen | CN(C)CC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 | bbbp+plogp+qed |
mumoinstruct:train:fafc8c1a15b7b014 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(N)C(O)C3)nc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCSC3)nc21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(N)C(O)C3)nc21", "properties": {"plogp": {"source": -2.2, "target": -0.03, "change": 2.17}, "qed": {"source": 0.71, "target": 0.93, "change": 0.22}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.13, "target": 0.33, "change": 0.2}, "mutagen... | bbbp+plogp+qed | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(N)C(O)C3)nc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCSC3)nc21 | {
"plogp": {
"source": -2.2,
"target": -0.03,
"change": 2.17
},
"qed": {
"source": 0.71,
"target": 0.93,
"change": 0.22
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.13,
"target": 0.33,
"change": 0.2
},
"mutagenicity": {
... | 2 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCSC3)nc21 | bbbp+plogp+qed |
mumoinstruct:train:24747c141ac1bf19 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)C(C)S(=O)(=O)N(C)c1snc(C)c1C(=O)[O-] </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> COC(=O)C(C)S(=O)(=O)N(C)c1snc(C)c1Cl </SMILES> | {"source_smiles": "COC(=O)C(C)S(=O)(=O)N(C)c1snc(C)c1C(=O)[O-]", "properties": {"plogp": {"source": -3.22, "target": -1.21, "change": 2.01}, "qed": {"source": 0.65, "target": 0.79, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.48, "target": 0.87, "change": 0.39}, "mutageni... | bbbp+plogp+qed | COC(=O)C(C)S(=O)(=O)N(C)c1snc(C)c1C(=O)[O-] | COC(=O)C(C)S(=O)(=O)N(C)c1snc(C)c1Cl | {
"plogp": {
"source": -3.22,
"target": -1.21,
"change": 2.01
},
"qed": {
"source": 0.65,
"target": 0.79,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.48,
"target": 0.87,
"change": 0.39
},
"mutagenicity": {
... | 1 | train | seen | COC(=O)C(C)S(=O)(=O)N(C)c1snc(C)c1Cl | bbbp+plogp+qed |
mumoinstruct:train:3400339cfe166d83 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Nc1cc(Cl)ccc1-n1cncn1)c1cncc(Br)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> O=C(Nc1ccc(Cl)cc1Cl)c1cncc(Br)c1 </SMILES> | {"source_smiles": "O=C(Nc1cc(Cl)ccc1-n1cncn1)c1cncc(Br)c1", "properties": {"plogp": {"source": 1.73, "target": 2.94, "change": 1.21}, "qed": {"source": 0.76, "target": 0.88, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.75, "target": 0.96, "change": 0.21}, "mutagenicity": ... | bbbp+plogp+qed | O=C(Nc1cc(Cl)ccc1-n1cncn1)c1cncc(Br)c1 | O=C(Nc1ccc(Cl)cc1Cl)c1cncc(Br)c1 | {
"plogp": {
"source": 1.73,
"target": 2.94,
"change": 1.21
},
"qed": {
"source": 0.76,
"target": 0.88,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.75,
"target": 0.96,
"change": 0.21
},
"mutagenicity": {
... | 5 | train | seen | O=C(Nc1ccc(Cl)cc1Cl)c1cncc(Br)c1 | bbbp+plogp+qed |
mumoinstruct:train:3b3cec356dd150af | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(N2CCC(N3CCNCC3)C2)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(N2CCOCC2)nc1 </SMILES> | {"source_smiles": "Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(N2CCC(N3CCNCC3)C2)nc1", "properties": {"plogp": {"source": -1.1, "target": 0.04, "change": 1.14}, "qed": {"source": 0.74, "target": 0.89, "change": 0.15}, "drd2": {"source": 0.03, "target": 0.0, "change": -0.03}, "bbbp": {"source": 0.5, "target": 0.74, "change": 0.24}, "... | bbbp+plogp+qed | Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(N2CCC(N3CCNCC3)C2)nc1 | Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(N2CCOCC2)nc1 | {
"plogp": {
"source": -1.1,
"target": 0.04,
"change": 1.14
},
"qed": {
"source": 0.74,
"target": 0.89,
"change": 0.15
},
"drd2": {
"source": 0.03,
"target": 0,
"change": -0.03
},
"bbbp": {
"source": 0.5,
"target": 0.74,
"change": 0.24
},
"mutagenicity":... | 1 | train | seen | Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(N2CCOCC2)nc1 | bbbp+plogp+qed |
mumoinstruct:train:40f2d56b8170cf49 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(N4CC5CCC(C4)O5)n3)C2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> CC(=O)NC(C)c1ccc(OC2CCN(c3cccc(C4CC4)n3)C2)cc1 </SMILES> | {"source_smiles": "CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(N4CC5CCC(C4)O5)n3)C2)cc1", "properties": {"plogp": {"source": -1.36, "target": 1.09, "change": 2.45}, "qed": {"source": 0.74, "target": 0.85, "change": 0.11}, "drd2": {"source": 0.04, "target": 0.0, "change": -0.04}, "bbbp": {"source": 0.58, "target": 0.93, "change": 0.... | bbbp+plogp+qed | CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(N4CC5CCC(C4)O5)n3)C2)cc1 | CC(=O)NC(C)c1ccc(OC2CCN(c3cccc(C4CC4)n3)C2)cc1 | {
"plogp": {
"source": -1.36,
"target": 1.09,
"change": 2.45
},
"qed": {
"source": 0.74,
"target": 0.85,
"change": 0.11
},
"drd2": {
"source": 0.04,
"target": 0,
"change": -0.04
},
"bbbp": {
"source": 0.58,
"target": 0.93,
"change": 0.35
},
"mutagenicity... | 0 | train | seen | CC(=O)NC(C)c1ccc(OC2CCN(c3cccc(C4CC4)n3)C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:f126693c44760004 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc(CNS(=O)(=O)c2ccc(Cl)nc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> O=S(=O)(NCc1ccc(Cl)cc1)c1ccc(Cl)nc1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc(CNS(=O)(=O)c2ccc(Cl)nc2)cc1", "properties": {"plogp": {"source": 0.24, "target": 1.85, "change": 1.61}, "qed": {"source": 0.77, "target": 0.88, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.29, "target": 0.67, "change": 0.38}, "mutagenici... | bbbp+plogp+qed | NS(=O)(=O)c1ccc(CNS(=O)(=O)c2ccc(Cl)nc2)cc1 | O=S(=O)(NCc1ccc(Cl)cc1)c1ccc(Cl)nc1 | {
"plogp": {
"source": 0.24,
"target": 1.85,
"change": 1.61
},
"qed": {
"source": 0.77,
"target": 0.88,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.29,
"target": 0.67,
"change": 0.38
},
"mutagenicity": {
... | 5 | train | seen | O=S(=O)(NCc1ccc(Cl)cc1)c1ccc(Cl)nc1 | bbbp+plogp+qed |
mumoinstruct:train:5c2b132c1b9a51b3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1(C)N=C(N)N=C(N)N1c1ccc(C(=O)O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccccc2)cc1 </SMILES> | {"source_smiles": "CC1(C)N=C(N)N=C(N)N1c1ccc(C(=O)O)cc1", "properties": {"plogp": {"source": -0.53, "target": 1.15, "change": 1.68}, "qed": {"source": 0.72, "target": 0.91, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.38, "target": 0.84, "change": 0.46}, "mutagenicity": {... | bbbp+plogp+qed | CC1(C)N=C(N)N=C(N)N1c1ccc(C(=O)O)cc1 | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccccc2)cc1 | {
"plogp": {
"source": -0.53,
"target": 1.15,
"change": 1.68
},
"qed": {
"source": 0.72,
"target": 0.91,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.38,
"target": 0.84,
"change": 0.46
},
"mutagenicity": {
... | 4 | train | seen | CC1(C)N=C(N)N=C(N)N1c1ccc(Oc2ccccc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:315179fb51810cc8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1nn(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)c(=O)c2ccccc12 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> Cc1nn(CC(=O)Nc2ccc(F)cc2)c(=O)c2ccccc12 </SMILES> | {"source_smiles": "Cc1nn(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)c(=O)c2ccccc12", "properties": {"plogp": {"source": 0.45, "target": 1.71, "change": 1.26}, "qed": {"source": 0.71, "target": 0.81, "change": 0.1}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.65, "target": 0.96, "change": 0.31}, "mutage... | bbbp+plogp+qed | Cc1nn(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)c(=O)c2ccccc12 | Cc1nn(CC(=O)Nc2ccc(F)cc2)c(=O)c2ccccc12 | {
"plogp": {
"source": 0.45,
"target": 1.71,
"change": 1.26
},
"qed": {
"source": 0.71,
"target": 0.81,
"change": 0.1
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.65,
"target": 0.96,
"change": 0.31
},
"mutagenicity": {
... | 5 | train | seen | Cc1nn(CC(=O)Nc2ccc(F)cc2)c(=O)c2ccccc12 | bbbp+plogp+qed |
mumoinstruct:train:573264c87dcedee4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC[NH2+]C(Cc1[nH+]ccn1C)C1CN(C)CCO1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> CCC[NH2+]C(Cc1ccc(C)c(C)c1)C1CN(C)CCO1 </SMILES> | {"source_smiles": "CCC[NH2+]C(Cc1[nH+]ccn1C)C1CN(C)CCO1", "properties": {"plogp": {"source": -5.27, "target": -1.76, "change": 3.51}, "qed": {"source": 0.72, "target": 0.86, "change": 0.14}, "drd2": {"source": 0.07, "target": 0.03, "change": -0.04}, "bbbp": {"source": 0.31, "target": 0.86, "change": 0.55}, "mutagenicit... | bbbp+plogp+qed | CCC[NH2+]C(Cc1[nH+]ccn1C)C1CN(C)CCO1 | CCC[NH2+]C(Cc1ccc(C)c(C)c1)C1CN(C)CCO1 | {
"plogp": {
"source": -5.27,
"target": -1.76,
"change": 3.51
},
"qed": {
"source": 0.72,
"target": 0.86,
"change": 0.14
},
"drd2": {
"source": 0.07,
"target": 0.03,
"change": -0.04
},
"bbbp": {
"source": 0.31,
"target": 0.86,
"change": 0.55
},
"mutageni... | 5 | train | seen | CCC[NH2+]C(Cc1ccc(C)c(C)c1)C1CN(C)CCO1 | bbbp+plogp+qed |
mumoinstruct:train:b8616caf046f5799 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)S(=O)(=O)[n+]1ccn(C)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only co... | <SMILES> CN(c1ccccc1)S(=O)(=O)[n+]1ccn(C)c1 </SMILES> | {"source_smiles": "CN(C)S(=O)(=O)[n+]1ccn(C)c1", "properties": {"plogp": {"source": -3.37, "target": -1.31, "change": 2.06}, "qed": {"source": 0.56, "target": 0.75, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.48, "target": 0.75, "change": 0.27}, "mutagenicity": {"source"... | bbbp+plogp+qed | CN(C)S(=O)(=O)[n+]1ccn(C)c1 | CN(c1ccccc1)S(=O)(=O)[n+]1ccn(C)c1 | {
"plogp": {
"source": -3.37,
"target": -1.31,
"change": 2.06
},
"qed": {
"source": 0.56,
"target": 0.75,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.48,
"target": 0.75,
"change": 0.27
},
"mutagenicity": {
... | 0 | train | seen | CN(c1ccccc1)S(=O)(=O)[n+]1ccn(C)c1 | bbbp+plogp+qed |
mumoinstruct:train:1a6b3ceca0a6e637 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(c1ccc2nc(O)c(O)nc2c1)N1CCN(c2ccccc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> Cc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1C </SMILES> | {"source_smiles": "O=C(c1ccc2nc(O)c(O)nc2c1)N1CCN(c2ccccc2)CC1", "properties": {"plogp": {"source": 0.82, "target": 2.49, "change": 1.67}, "qed": {"source": 0.73, "target": 0.85, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.66, "target": 0.99, "change": 0.33}, "mutagenici... | bbbp+plogp+qed | O=C(c1ccc2nc(O)c(O)nc2c1)N1CCN(c2ccccc2)CC1 | Cc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1C | {
"plogp": {
"source": 0.82,
"target": 2.49,
"change": 1.67
},
"qed": {
"source": 0.73,
"target": 0.85,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.66,
"target": 0.99,
"change": 0.33
},
"mutagenicity": {
... | 1 | train | seen | Cc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1C | bbbp+plogp+qed |
mumoinstruct:train:d4f2be22dc6c623b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)CC(NC(=O)C1(c2ccccc2)CC1CN1CCC2(C)c3cc(O)ccc3CC1C2C)C(=O)NCCCN=C(N)N </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP)... | <SMILES> CC1C2Cc3ccc(O)cc3C1(C)CCN2CC1CC1(C(=O)O)c1ccccc1 </SMILES> | {"source_smiles": "CC(C)CC(NC(=O)C1(c2ccccc2)CC1CN1CCC2(C)c3cc(O)ccc3CC1C2C)C(=O)NCCCN=C(N)N", "properties": {"plogp": {"source": -1.91, "target": -0.76, "change": 1.15}, "qed": {"source": 0.14, "target": 0.83, "change": 0.69}, "drd2": {"source": 0.02, "target": 0.7, "change": 0.68}, "bbbp": {"source": 0.6, "target": 0... | bbbp+plogp+qed | CC(C)CC(NC(=O)C1(c2ccccc2)CC1CN1CCC2(C)c3cc(O)ccc3CC1C2C)C(=O)NCCCN=C(N)N | CC1C2Cc3ccc(O)cc3C1(C)CCN2CC1CC1(C(=O)O)c1ccccc1 | {
"plogp": {
"source": -1.91,
"target": -0.76,
"change": 1.15
},
"qed": {
"source": 0.14,
"target": 0.83,
"change": 0.69
},
"drd2": {
"source": 0.02,
"target": 0.7,
"change": 0.68
},
"bbbp": {
"source": 0.6,
"target": 0.93,
"change": 0.33
},
"mutagenicit... | 5 | train | seen | CC1C2Cc3ccc(O)cc3C1(C)CCN2CC1CC1(C(=O)O)c1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:9ac4845d35e92f13 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (p... | <SMILES> Oc1ccc2c3c1OC1c4[nH]c5ccccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -29.03, "target": -25.95, "change": 3.08}, "qed": {"source": 0.25, "target": 0.6, "change": 0.35}, "drd2": {"source": 0.03, "target": 0.98, "change": 0.95}, "bbbp": {"source": ... | bbbp+plogp+qed | NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1c4[nH]c5ccccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -29.03,
"target": -25.95,
"change": 3.08
},
"qed": {
"source": 0.25,
"target": 0.6,
"change": 0.35
},
"drd2": {
"source": 0.03,
"target": 0.98,
"change": 0.95
},
"bbbp": {
"source": 0.62,
"target": 0.97,
"change": 0.35
},
"mutageni... | 4 | train | seen | Oc1ccc2c3c1OC1c4[nH]c5ccccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | bbbp+plogp+qed |
mumoinstruct:train:3a50f2911d2357c5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(CC(=O)[O-])NC(=O)Cn1nc2ccccn2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> CCC(C)CC(C)NC(=O)Cn1nc2ccccn2c1=O </SMILES> | {"source_smiles": "CC(CC(=O)[O-])NC(=O)Cn1nc2ccccn2c1=O", "properties": {"plogp": {"source": -3.06, "target": -0.61, "change": 2.45}, "qed": {"source": 0.69, "target": 0.87, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.7, "target": 0.91, "change": 0.21}, "mutagenicity": {... | bbbp+plogp+qed | CC(CC(=O)[O-])NC(=O)Cn1nc2ccccn2c1=O | CCC(C)CC(C)NC(=O)Cn1nc2ccccn2c1=O | {
"plogp": {
"source": -3.06,
"target": -0.61,
"change": 2.45
},
"qed": {
"source": 0.69,
"target": 0.87,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.7,
"target": 0.91,
"change": 0.21
},
"mutagenicity": {
... | 4 | train | seen | CCC(C)CC(C)NC(=O)Cn1nc2ccccn2c1=O | bbbp+plogp+qed |
mumoinstruct:train:fafc8c1a15b7b014 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(N)C(O)C3)nc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(OC)C3)nc21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(N)C(O)C3)nc21", "properties": {"plogp": {"source": -2.2, "target": -0.25, "change": 1.95}, "qed": {"source": 0.71, "target": 0.91, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.13, "target": 0.55, "change": 0.42}, "mutagen... | bbbp+plogp+qed | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(N)C(O)C3)nc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(OC)C3)nc21 | {
"plogp": {
"source": -2.2,
"target": -0.25,
"change": 1.95
},
"qed": {
"source": 0.71,
"target": 0.91,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.13,
"target": 0.55,
"change": 0.42
},
"mutagenicity": {
... | 2 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(OC)C3)nc21 | bbbp+plogp+qed |
mumoinstruct:train:d568a3b0485662ac | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2c(c1)CCN(S(N)(=O)=O)C2c1ccc(S(N)(=O)=O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> COc1ccc2c(c1)CCN(S(N)(=O)=O)C2c1ccc(Cl)cc1 </SMILES> | {"source_smiles": "COc1ccc2c(c1)CCN(S(N)(=O)=O)C2c1ccc(S(N)(=O)=O)cc1", "properties": {"plogp": {"source": -0.92, "target": 0.65, "change": 1.57}, "qed": {"source": 0.77, "target": 0.92, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.6, "target": 0.85, "change": 0.25}, "m... | bbbp+plogp+qed | COc1ccc2c(c1)CCN(S(N)(=O)=O)C2c1ccc(S(N)(=O)=O)cc1 | COc1ccc2c(c1)CCN(S(N)(=O)=O)C2c1ccc(Cl)cc1 | {
"plogp": {
"source": -0.92,
"target": 0.65,
"change": 1.57
},
"qed": {
"source": 0.77,
"target": 0.92,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.6,
"target": 0.85,
"change": 0.25
},
"mutagenicity":... | 2 | train | seen | COc1ccc2c(c1)CCN(S(N)(=O)=O)C2c1ccc(Cl)cc1 | bbbp+plogp+qed |
mumoinstruct:train:67cd7060fa489978 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(NC(=O)CCC2[NH+]=c3ccccc3=[NH+]C2=O)cc1S(=O)(=O)N1CCCCCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and incre... | <SMILES> CCCC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCCCCC2)c1 </SMILES> | {"source_smiles": "Cc1ccc(NC(=O)CCC2[NH+]=c3ccccc3=[NH+]C2=O)cc1S(=O)(=O)N1CCCCCC1", "properties": {"plogp": {"source": -7.28, "target": -1.35, "change": 5.93}, "qed": {"source": 0.47, "target": 0.9, "change": 0.43}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.57, "target": 0.95, "change... | bbbp+plogp+qed | Cc1ccc(NC(=O)CCC2[NH+]=c3ccccc3=[NH+]C2=O)cc1S(=O)(=O)N1CCCCCC1 | CCCC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCCCCC2)c1 | {
"plogp": {
"source": -7.28,
"target": -1.35,
"change": 5.93
},
"qed": {
"source": 0.47,
"target": 0.9,
"change": 0.43
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.57,
"target": 0.95,
"change": 0.38
},
"mutagenicity": {
... | 2 | train | seen | CCCC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCCCCC2)c1 | bbbp+plogp+qed |
mumoinstruct:train:feb666d186606bce | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(NC(=O)C1N2C(=O)c3ccccc3C2SC1(C)C)C(=O)N1CCN(C)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> CC1(C)SC2c3ccccc3C(=O)N2C1C(=O)NC1CC1 </SMILES> | {"source_smiles": "CC(NC(=O)C1N2C(=O)c3ccccc3C2SC1(C)C)C(=O)N1CCN(C)CC1", "properties": {"plogp": {"source": -1.13, "target": -0.07, "change": 1.06}, "qed": {"source": 0.8, "target": 0.91, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.37, "target": 0.89, "change": 0.52}... | bbbp+plogp+qed | CC(NC(=O)C1N2C(=O)c3ccccc3C2SC1(C)C)C(=O)N1CCN(C)CC1 | CC1(C)SC2c3ccccc3C(=O)N2C1C(=O)NC1CC1 | {
"plogp": {
"source": -1.13,
"target": -0.07,
"change": 1.06
},
"qed": {
"source": 0.8,
"target": 0.91,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.37,
"target": 0.89,
"change": 0.52
},
"mutagenicity... | 5 | train | seen | CC1(C)SC2c3ccccc3C(=O)N2C1C(=O)NC1CC1 | bbbp+plogp+qed |
mumoinstruct:train:ebd1f4abc2dc48a0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1nc2cc(C(=O)[O-])ccc2n1CC(C)O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should onl... | <SMILES> CC(O)Cn1c(C2CCCCC2)nc2cc(C(=O)[O-])ccc21 </SMILES> | {"source_smiles": "Cc1nc2cc(C(=O)[O-])ccc2n1CC(C)O", "properties": {"plogp": {"source": -1.67, "target": -0.38, "change": 1.29}, "qed": {"source": 0.81, "target": 0.93, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.26, "target": 0.56, "change": 0.3}, "mutagenicity": {"sour... | bbbp+plogp+qed | Cc1nc2cc(C(=O)[O-])ccc2n1CC(C)O | CC(O)Cn1c(C2CCCCC2)nc2cc(C(=O)[O-])ccc21 | {
"plogp": {
"source": -1.67,
"target": -0.38,
"change": 1.29
},
"qed": {
"source": 0.81,
"target": 0.93,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.26,
"target": 0.56,
"change": 0.3
},
"mutagenicity": {
... | 4 | train | seen | CC(O)Cn1c(C2CCCCC2)nc2cc(C(=O)[O-])ccc21 | bbbp+plogp+qed |
mumoinstruct:train:f920e326c3ffd820 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+](CC)C1CCN(C(=O)NCc2cccc(-n3cccn3)c2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CC1CCN(C(=O)NCc2cccc(-n3cccn3)c2)C(C)C1 </SMILES> | {"source_smiles": "CC[NH+](CC)C1CCN(C(=O)NCc2cccc(-n3cccn3)c2)C1", "properties": {"plogp": {"source": -1.58, "target": 0.73, "change": 2.31}, "qed": {"source": 0.83, "target": 0.95, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.5, "target": 0.99, "change": 0.49}, "mutageni... | bbbp+plogp+qed | CC[NH+](CC)C1CCN(C(=O)NCc2cccc(-n3cccn3)c2)C1 | CC1CCN(C(=O)NCc2cccc(-n3cccn3)c2)C(C)C1 | {
"plogp": {
"source": -1.58,
"target": 0.73,
"change": 2.31
},
"qed": {
"source": 0.83,
"target": 0.95,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.5,
"target": 0.99,
"change": 0.49
},
"mutagenicity": {
... | 5 | train | seen | CC1CCN(C(=O)NCc2cccc(-n3cccn3)c2)C(C)C1 | bbbp+plogp+qed |
mumoinstruct:train:a5c58b032170bee8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)N1CCc2cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)ccc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CC(C)c1ccc(NC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)cc1 </SMILES> | {"source_smiles": "CS(=O)(=O)N1CCc2cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)ccc21", "properties": {"plogp": {"source": 0.25, "target": 2.08, "change": 1.83}, "qed": {"source": 0.8, "target": 0.91, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.67, "target": 0.93, "change": 0.26}, "mut... | bbbp+plogp+qed | CS(=O)(=O)N1CCc2cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)ccc21 | CC(C)c1ccc(NC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)cc1 | {
"plogp": {
"source": 0.25,
"target": 2.08,
"change": 1.83
},
"qed": {
"source": 0.8,
"target": 0.91,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.67,
"target": 0.93,
"change": 0.26
},
"mutagenicity": {
... | 2 | train | seen | CC(C)c1ccc(NC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)cc1 | bbbp+plogp+qed |
mumoinstruct:train:896f760cbc49eecd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COCC(NC(=O)NCC(C)(C)[NH+](C)C)c1ccc(F)c(F)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> CCC1(CNC(=O)NC(COC)c2ccc(F)c(F)c2)CC1 </SMILES> | {"source_smiles": "COCC(NC(=O)NCC(C)(C)[NH+](C)C)c1ccc(F)c(F)c1", "properties": {"plogp": {"source": -1.68, "target": 0.76, "change": 2.44}, "qed": {"source": 0.69, "target": 0.81, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.02, "change": 0.01}, "bbbp": {"source": 0.55, "target": 0.99, "change": 0.44}, "mutag... | bbbp+plogp+qed | COCC(NC(=O)NCC(C)(C)[NH+](C)C)c1ccc(F)c(F)c1 | CCC1(CNC(=O)NC(COC)c2ccc(F)c(F)c2)CC1 | {
"plogp": {
"source": -1.68,
"target": 0.76,
"change": 2.44
},
"qed": {
"source": 0.69,
"target": 0.81,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0.02,
"change": 0.01
},
"bbbp": {
"source": 0.55,
"target": 0.99,
"change": 0.44
},
"mutagenici... | 5 | train | seen | CCC1(CNC(=O)NC(COC)c2ccc(F)c(F)c2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:3046689ccc7ee73d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)CC(=O)Nc1cccc(NC(=O)CCc2ccccc2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> COCc1cccc(NC(=O)CCc2ccccc2)c1 </SMILES> | {"source_smiles": "C[NH+](C)CC(=O)Nc1cccc(NC(=O)CCc2ccccc2)c1", "properties": {"plogp": {"source": 0.07, "target": 2.64, "change": 2.57}, "qed": {"source": 0.72, "target": 0.87, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.65, "target": 0.98, "change": 0.33}, "mutagenicit... | bbbp+plogp+qed | C[NH+](C)CC(=O)Nc1cccc(NC(=O)CCc2ccccc2)c1 | COCc1cccc(NC(=O)CCc2ccccc2)c1 | {
"plogp": {
"source": 0.07,
"target": 2.64,
"change": 2.57
},
"qed": {
"source": 0.72,
"target": 0.87,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.65,
"target": 0.98,
"change": 0.33
},
"mutagenicity": {
... | 4 | train | seen | COCc1cccc(NC(=O)CCc2ccccc2)c1 | bbbp+plogp+qed |
mumoinstruct:train:99df1e073ea66f2e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=S(=O)(NCCNS(=O)(=O)c1ccccc1)c1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> O=S(=O)(NCCc1ccccc1)c1ccccc1 </SMILES> | {"source_smiles": "O=S(=O)(NCCNS(=O)(=O)c1ccccc1)c1ccccc1", "properties": {"plogp": {"source": 0.76, "target": 1.93, "change": 1.17}, "qed": {"source": 0.73, "target": 0.9, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.61, "target": 0.87, "change": 0.26}, "mutagenicity": {... | bbbp+plogp+qed | O=S(=O)(NCCNS(=O)(=O)c1ccccc1)c1ccccc1 | O=S(=O)(NCCc1ccccc1)c1ccccc1 | {
"plogp": {
"source": 0.76,
"target": 1.93,
"change": 1.17
},
"qed": {
"source": 0.73,
"target": 0.9,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.61,
"target": 0.87,
"change": 0.26
},
"mutagenicity": {
... | 5 | train | seen | O=S(=O)(NCCc1ccccc1)c1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:29a67b94b8865a18 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NC(C)c1ccc(OC2CCN(c3ncnc(N4CC5CCC(C4)O5)c3F)C2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> CC(=O)NC(C)c1ccc(OC2CCN(c3ncnc(C4CC4)c3F)C2)cc1 </SMILES> | {"source_smiles": "CC(=O)NC(C)c1ccc(OC2CCN(c3ncnc(N4CC5CCC(C4)O5)c3F)C2)cc1", "properties": {"plogp": {"source": -1.41, "target": 0.48, "change": 1.89}, "qed": {"source": 0.72, "target": 0.83, "change": 0.11}, "drd2": {"source": 0.02, "target": 0.0, "change": -0.02}, "bbbp": {"source": 0.58, "target": 0.95, "change": 0... | bbbp+plogp+qed | CC(=O)NC(C)c1ccc(OC2CCN(c3ncnc(N4CC5CCC(C4)O5)c3F)C2)cc1 | CC(=O)NC(C)c1ccc(OC2CCN(c3ncnc(C4CC4)c3F)C2)cc1 | {
"plogp": {
"source": -1.41,
"target": 0.48,
"change": 1.89
},
"qed": {
"source": 0.72,
"target": 0.83,
"change": 0.11
},
"drd2": {
"source": 0.02,
"target": 0,
"change": -0.02
},
"bbbp": {
"source": 0.58,
"target": 0.95,
"change": 0.37
},
"mutagenicity... | 0 | train | seen | CC(=O)NC(C)c1ccc(OC2CCN(c3ncnc(C4CC4)c3F)C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:8d4969b103ec106d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)C(=O)N1CC(F)CC1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> Cn1c(C2CCOCC2)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O </SMILES> | {"source_smiles": "CN(C)C(=O)N1CC(F)CC1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C", "properties": {"plogp": {"source": -1.21, "target": 0.23, "change": 1.44}, "qed": {"source": 0.75, "target": 0.86, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.69, "target": 0.9, "change": 0.21}... | bbbp+plogp+qed | CN(C)C(=O)N1CC(F)CC1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C | Cn1c(C2CCOCC2)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O | {
"plogp": {
"source": -1.21,
"target": 0.23,
"change": 1.44
},
"qed": {
"source": 0.75,
"target": 0.86,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.69,
"target": 0.9,
"change": 0.21
},
"mutagenicity": {
... | 5 | train | seen | Cn1c(C2CCOCC2)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O | bbbp+plogp+qed |
mumoinstruct:train:5bc4397a4186c395 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[n+]1ccc(C(=O)NCc2ccccc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only ... | <SMILES> O=C(NCc1ccccc1)c1ccc(Br)cc1 </SMILES> | {"source_smiles": "C[n+]1ccc(C(=O)NCc2ccccc2)cc1", "properties": {"plogp": {"source": 0.82, "target": 2.9, "change": 2.08}, "qed": {"source": 0.79, "target": 0.92, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.71, "target": 0.96, "change": 0.25}, "mutagenicity": {"source":... | bbbp+plogp+qed | C[n+]1ccc(C(=O)NCc2ccccc2)cc1 | O=C(NCc1ccccc1)c1ccc(Br)cc1 | {
"plogp": {
"source": 0.82,
"target": 2.9,
"change": 2.08
},
"qed": {
"source": 0.79,
"target": 0.92,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.71,
"target": 0.96,
"change": 0.25
},
"mutagenicity": {
... | 5 | train | seen | O=C(NCc1ccccc1)c1ccc(Br)cc1 | bbbp+plogp+qed |
mumoinstruct:train:24cc2d08262b8d66 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNC(=O)C1CC[NH+](C(C)C(=O)Nc2cccc(N3CCCC3=O)c2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> CC(C(=O)Nc1cccc(N2CCCC2=O)c1)[NH+]1CCC(c2ccccc2)C1 </SMILES> | {"source_smiles": "CNC(=O)C1CC[NH+](C(C)C(=O)Nc2cccc(N3CCCC3=O)c2)CC1", "properties": {"plogp": {"source": -2.23, "target": -1.06, "change": 1.17}, "qed": {"source": 0.69, "target": 0.84, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.59, "target": 0.81, "change": 0.22}, "m... | bbbp+plogp+qed | CNC(=O)C1CC[NH+](C(C)C(=O)Nc2cccc(N3CCCC3=O)c2)CC1 | CC(C(=O)Nc1cccc(N2CCCC2=O)c1)[NH+]1CCC(c2ccccc2)C1 | {
"plogp": {
"source": -2.23,
"target": -1.06,
"change": 1.17
},
"qed": {
"source": 0.69,
"target": 0.84,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.59,
"target": 0.81,
"change": 0.22
},
"mutagenicity": {
... | 1 | train | seen | CC(C(=O)Nc1cccc(N2CCCC2=O)c1)[NH+]1CCC(c2ccccc2)C1 | bbbp+plogp+qed |
mumoinstruct:train:6c4c07b045bbe3cb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(NC(=O)NC1CCC([NH+](C)C)C1)C(=O)Nc1cccc(N2CCCC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> CC(NC(=O)NC1CCCC1)C(=O)Nc1cccc(N2CCCC2)c1 </SMILES> | {"source_smiles": "CC(NC(=O)NC1CCC([NH+](C)C)C1)C(=O)Nc1cccc(N2CCCC2)c1", "properties": {"plogp": {"source": -1.83, "target": 1.19, "change": 3.02}, "qed": {"source": 0.59, "target": 0.77, "change": 0.18}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.43, "target": 0.95, "change": 0.52}... | bbbp+plogp+qed | CC(NC(=O)NC1CCC([NH+](C)C)C1)C(=O)Nc1cccc(N2CCCC2)c1 | CC(NC(=O)NC1CCCC1)C(=O)Nc1cccc(N2CCCC2)c1 | {
"plogp": {
"source": -1.83,
"target": 1.19,
"change": 3.02
},
"qed": {
"source": 0.59,
"target": 0.77,
"change": 0.18
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.43,
"target": 0.95,
"change": 0.52
},
"mutagenicity... | 1 | train | seen | CC(NC(=O)NC1CCCC1)C(=O)Nc1cccc(N2CCCC2)c1 | bbbp+plogp+qed |
mumoinstruct:train:4f746861f597aebf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(CC[NH+](C)C)C(=O)CCNC(=O)NC12CC3CC(CC(C3)C1)C2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> CCCN(C)C(=O)CCNC(=O)NC12CC3CC(CC(C3)C1)C2 </SMILES> | {"source_smiles": "CN(CC[NH+](C)C)C(=O)CCNC(=O)NC12CC3CC(CC(C3)C1)C2", "properties": {"plogp": {"source": -10.06, "target": -7.47, "change": 2.59}, "qed": {"source": 0.62, "target": 0.79, "change": 0.17}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.62, "target": 0.98, "change": 0.36}, ... | bbbp+plogp+qed | CN(CC[NH+](C)C)C(=O)CCNC(=O)NC12CC3CC(CC(C3)C1)C2 | CCCN(C)C(=O)CCNC(=O)NC12CC3CC(CC(C3)C1)C2 | {
"plogp": {
"source": -10.06,
"target": -7.47,
"change": 2.59
},
"qed": {
"source": 0.62,
"target": 0.79,
"change": 0.17
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.62,
"target": 0.98,
"change": 0.36
},
"mutagenicit... | 1 | train | seen | CCCN(C)C(=O)CCNC(=O)NC12CC3CC(CC(C3)C1)C2 | bbbp+plogp+qed |
mumoinstruct:train:5caaf14c60c4b083 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient... | <SMILES> Oc1ccc2c3c1OC1c4[nH]c5c(Br)cccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -29.18, "target": -25.66, "change": 3.52}, "qed": {"source": 0.16, "target": 0.5, "change": 0.34}, "drd2": {"source": 0.03, "target": 0.99, "change": 0.96}, "bbbp": {"source... | bbbp+plogp+qed | N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1c4[nH]c5c(Br)cccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -29.18,
"target": -25.66,
"change": 3.52
},
"qed": {
"source": 0.16,
"target": 0.5,
"change": 0.34
},
"drd2": {
"source": 0.03,
"target": 0.99,
"change": 0.96
},
"bbbp": {
"source": 0.3,
"target": 0.96,
"change": 0.66
},
"mutagenic... | 1 | train | seen | Oc1ccc2c3c1OC1c4[nH]c5c(Br)cccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | bbbp+plogp+qed |
mumoinstruct:train:3260545e5922de58 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)S(=O)(=O)c1ccc(C(=O)Nc2cccc(C(=O)N3CCOCC3)c2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> Cc1ccc(C(=O)Nc2cccc(C(=O)N3CCOCC3)c2)cc1 </SMILES> | {"source_smiles": "CN(C)S(=O)(=O)c1ccc(C(=O)Nc2cccc(C(=O)N3CCOCC3)c2)cc1", "properties": {"plogp": {"source": 0.93, "target": 2.01, "change": 1.08}, "qed": {"source": 0.8, "target": 0.94, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.68, "target": 0.94, "change": 0.26}, "m... | bbbp+plogp+qed | CN(C)S(=O)(=O)c1ccc(C(=O)Nc2cccc(C(=O)N3CCOCC3)c2)cc1 | Cc1ccc(C(=O)Nc2cccc(C(=O)N3CCOCC3)c2)cc1 | {
"plogp": {
"source": 0.93,
"target": 2.01,
"change": 1.08
},
"qed": {
"source": 0.8,
"target": 0.94,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.68,
"target": 0.94,
"change": 0.26
},
"mutagenicity": {
... | 2 | train | seen | Cc1ccc(C(=O)Nc2cccc(C(=O)N3CCOCC3)c2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:6101acaa1124edf9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+]1CCN(C(C(=O)NC(=O)NC)c2ccccc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> CCC(C)C(=O)N1CCN(C(C(=O)NC(=O)NC)c2ccccc2)CC1 </SMILES> | {"source_smiles": "CC[NH+]1CCN(C(C(=O)NC(=O)NC)c2ccccc2)CC1", "properties": {"plogp": {"source": -2.86, "target": -0.45, "change": 2.41}, "qed": {"source": 0.7, "target": 0.83, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.72, "target": 0.96, "change": 0.24}, "mutagenicity... | bbbp+plogp+qed | CC[NH+]1CCN(C(C(=O)NC(=O)NC)c2ccccc2)CC1 | CCC(C)C(=O)N1CCN(C(C(=O)NC(=O)NC)c2ccccc2)CC1 | {
"plogp": {
"source": -2.86,
"target": -0.45,
"change": 2.41
},
"qed": {
"source": 0.7,
"target": 0.83,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.72,
"target": 0.96,
"change": 0.24
},
"mutagenicity": {
... | 5 | train | seen | CCC(C)C(=O)N1CCN(C(C(=O)NC(=O)NC)c2ccccc2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:53a4ac12c651140c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCc1cccnc1)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 resp... | <SMILES> O=C(NCc1cccnc1)c1ccc(Cl)c(Cl)c1 </SMILES> | {"source_smiles": "O=C(NCc1cccnc1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1", "properties": {"plogp": {"source": 0.83, "target": 2.45, "change": 1.62}, "qed": {"source": 0.83, "target": 0.94, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.54, "target": 0.87, "change": 0.33}, "mutagen... | bbbp+plogp+qed | O=C(NCc1cccnc1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 | O=C(NCc1cccnc1)c1ccc(Cl)c(Cl)c1 | {
"plogp": {
"source": 0.83,
"target": 2.45,
"change": 1.62
},
"qed": {
"source": 0.83,
"target": 0.94,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.54,
"target": 0.87,
"change": 0.33
},
"mutagenicity": {
... | 2 | train | seen | O=C(NCc1cccnc1)c1ccc(Cl)c(Cl)c1 | bbbp+plogp+qed |
mumoinstruct:train:8f785239b2aa6e2b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC[NH2+]C1(CO)CCC(N2CCC([NH+](C)C)C2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> CCC[NH2+]C1(CO)CCC(N2CCCC2)C1 </SMILES> | {"source_smiles": "CCC[NH2+]C1(CO)CCC(N2CCC([NH+](C)C)C2)C1", "properties": {"plogp": {"source": -5.95, "target": -3.09, "change": 2.86}, "qed": {"source": 0.55, "target": 0.71, "change": 0.16}, "drd2": {"source": 0.01, "target": 0.03, "change": 0.02}, "bbbp": {"source": 0.47, "target": 0.72, "change": 0.25}, "mutageni... | bbbp+plogp+qed | CCC[NH2+]C1(CO)CCC(N2CCC([NH+](C)C)C2)C1 | CCC[NH2+]C1(CO)CCC(N2CCCC2)C1 | {
"plogp": {
"source": -5.95,
"target": -3.09,
"change": 2.86
},
"qed": {
"source": 0.55,
"target": 0.71,
"change": 0.16
},
"drd2": {
"source": 0.01,
"target": 0.03,
"change": 0.02
},
"bbbp": {
"source": 0.47,
"target": 0.72,
"change": 0.25
},
"mutagenic... | 0 | train | seen | CCC[NH2+]C1(CO)CCC(N2CCCC2)C1 | bbbp+plogp+qed |
mumoinstruct:train:1b8e91871427e474 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC12CCC3c4ccc(O)cc4CCC3C1C(O)C(O)C2O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> CC12CCC3c4ccc(O)cc4CCC3C1CCC2N </SMILES> | {"source_smiles": "CC12CCC3c4ccc(O)cc4CCC3C1C(O)C(O)C2O", "properties": {"plogp": {"source": -1.76, "target": 0.12, "change": 1.88}, "qed": {"source": 0.59, "target": 0.76, "change": 0.17}, "drd2": {"source": 0.09, "target": 0.4, "change": 0.31}, "bbbp": {"source": 0.45, "target": 0.84, "change": 0.39}, "mutagenicity":... | bbbp+plogp+qed | CC12CCC3c4ccc(O)cc4CCC3C1C(O)C(O)C2O | CC12CCC3c4ccc(O)cc4CCC3C1CCC2N | {
"plogp": {
"source": -1.76,
"target": 0.12,
"change": 1.88
},
"qed": {
"source": 0.59,
"target": 0.76,
"change": 0.17
},
"drd2": {
"source": 0.09,
"target": 0.4,
"change": 0.31
},
"bbbp": {
"source": 0.45,
"target": 0.84,
"change": 0.39
},
"mutagenicit... | 0 | train | seen | CC12CCC3c4ccc(O)cc4CCC3C1CCC2N | bbbp+plogp+qed |
mumoinstruct:train:440349e0cce53591 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1c(C(=O)NCCNC(=O)c2cccnc2)cnn1-c1ccncc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> Cc1c(C(=O)NCCc2ccccc2)cnn1-c1ccncc1 </SMILES> | {"source_smiles": "Cc1c(C(=O)NCCNC(=O)c2cccnc2)cnn1-c1ccncc1", "properties": {"plogp": {"source": 0.25, "target": 1.56, "change": 1.31}, "qed": {"source": 0.65, "target": 0.79, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.49, "target": 0.87, "change": 0.38}, "mutagenicity... | bbbp+plogp+qed | Cc1c(C(=O)NCCNC(=O)c2cccnc2)cnn1-c1ccncc1 | Cc1c(C(=O)NCCc2ccccc2)cnn1-c1ccncc1 | {
"plogp": {
"source": 0.25,
"target": 1.56,
"change": 1.31
},
"qed": {
"source": 0.65,
"target": 0.79,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.49,
"target": 0.87,
"change": 0.38
},
"mutagenicity": {
... | 5 | train | seen | Cc1c(C(=O)NCCc2ccccc2)cnn1-c1ccncc1 | bbbp+plogp+qed |
mumoinstruct:train:ba190a8f27e18906 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(C(=O)NCC(=O)NC2CC[NH+](Cc3ccccc3)CC2)s1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> Cc1ccc(C(=O)NCC(=O)NC2CCC(C)CC2)s1 </SMILES> | {"source_smiles": "Cc1ccc(C(=O)NCC(=O)NC2CC[NH+](Cc3ccccc3)CC2)s1", "properties": {"plogp": {"source": -0.95, "target": 1.29, "change": 2.24}, "qed": {"source": 0.71, "target": 0.9, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.37, "target": 0.94, "change": 0.57}, "mutagen... | bbbp+plogp+qed | Cc1ccc(C(=O)NCC(=O)NC2CC[NH+](Cc3ccccc3)CC2)s1 | Cc1ccc(C(=O)NCC(=O)NC2CCC(C)CC2)s1 | {
"plogp": {
"source": -0.95,
"target": 1.29,
"change": 2.24
},
"qed": {
"source": 0.71,
"target": 0.9,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.37,
"target": 0.94,
"change": 0.57
},
"mutagenicity": {
... | 5 | train | seen | Cc1ccc(C(=O)NCC(=O)NC2CCC(C)CC2)s1 | bbbp+plogp+qed |
mumoinstruct:train:20a44bcefb325c50 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cccc(-c2n[nH]cc2CNC2CCC[NH+](C)C2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> COc1cccc(-c2n[nH]cc2CNC2CCCN(C)C2)c1 </SMILES> | {"source_smiles": "COc1cccc(-c2n[nH]cc2CNC2CCC[NH+](C)C2)c1", "properties": {"plogp": {"source": -2.5, "target": 0.04, "change": 2.54}, "qed": {"source": 0.77, "target": 0.89, "change": 0.12}, "drd2": {"source": 0.02, "target": 0.44, "change": 0.42}, "bbbp": {"source": 0.49, "target": 0.94, "change": 0.45}, "mutagenici... | bbbp+plogp+qed | COc1cccc(-c2n[nH]cc2CNC2CCC[NH+](C)C2)c1 | COc1cccc(-c2n[nH]cc2CNC2CCCN(C)C2)c1 | {
"plogp": {
"source": -2.5,
"target": 0.04,
"change": 2.54
},
"qed": {
"source": 0.77,
"target": 0.89,
"change": 0.12
},
"drd2": {
"source": 0.02,
"target": 0.44,
"change": 0.42
},
"bbbp": {
"source": 0.49,
"target": 0.94,
"change": 0.45
},
"mutagenicit... | 2 | train | seen | COc1cccc(-c2n[nH]cc2CNC2CCCN(C)C2)c1 | bbbp+plogp+qed |
mumoinstruct:train:abf59169fcfeb66f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C=CCN(CC(=O)[O-])C(=O)c1cn(C2C[NH2+]C2)nn1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> C=CCN(CCNc1c(C)cccc1C)C(=O)c1cn(C2C[NH2+]C2)nn1 </SMILES> | {"source_smiles": "C=CCN(CC(=O)[O-])C(=O)c1cn(C2C[NH2+]C2)nn1", "properties": {"plogp": {"source": -5.13, "target": -1.41, "change": 3.72}, "qed": {"source": 0.54, "target": 0.69, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.29, "target": 0.74, "change": 0.45}, "mutagenic... | bbbp+plogp+qed | C=CCN(CC(=O)[O-])C(=O)c1cn(C2C[NH2+]C2)nn1 | C=CCN(CCNc1c(C)cccc1C)C(=O)c1cn(C2C[NH2+]C2)nn1 | {
"plogp": {
"source": -5.13,
"target": -1.41,
"change": 3.72
},
"qed": {
"source": 0.54,
"target": 0.69,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.29,
"target": 0.74,
"change": 0.45
},
"mutagenicity": {
... | 2 | train | seen | C=CCN(CCNc1c(C)cccc1C)C(=O)c1cn(C2C[NH2+]C2)nn1 | bbbp+plogp+qed |
mumoinstruct:train:5762b7620d6af8ef | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc(CNS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> O=S(=O)(NCc1ccccc1)c1ccc2c(c1)OCCO2 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc(CNS(=O)(=O)c2ccc3c(c2)OCCO3)cc1", "properties": {"plogp": {"source": 0.03, "target": 1.28, "change": 1.25}, "qed": {"source": 0.78, "target": 0.94, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.55, "target": 0.86, "change": 0.31}, "mutage... | bbbp+plogp+qed | NS(=O)(=O)c1ccc(CNS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 | O=S(=O)(NCc1ccccc1)c1ccc2c(c1)OCCO2 | {
"plogp": {
"source": 0.03,
"target": 1.28,
"change": 1.25
},
"qed": {
"source": 0.78,
"target": 0.94,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.55,
"target": 0.86,
"change": 0.31
},
"mutagenicity": {
... | 0 | train | seen | O=S(=O)(NCc1ccccc1)c1ccc2c(c1)OCCO2 | bbbp+plogp+qed |
mumoinstruct:train:a3d8114eac08a7f1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1(C)Oc2ncnc(N)c2N=C1c1ccc(O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should o... | <SMILES> CCCc1ccc(C2=Nc3c(N)ncnc3OC2(C)C)cc1 </SMILES> | {"source_smiles": "CC1(C)Oc2ncnc(N)c2N=C1c1ccc(O)cc1", "properties": {"plogp": {"source": 0.09, "target": 1.09, "change": 1.0}, "qed": {"source": 0.83, "target": 0.94, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.67, "target": 0.95, "change": 0.28}, "mutagenicity": {"sour... | bbbp+plogp+qed | CC1(C)Oc2ncnc(N)c2N=C1c1ccc(O)cc1 | CCCc1ccc(C2=Nc3c(N)ncnc3OC2(C)C)cc1 | {
"plogp": {
"source": 0.09,
"target": 1.09,
"change": 1
},
"qed": {
"source": 0.83,
"target": 0.94,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.67,
"target": 0.95,
"change": 0.28
},
"mutagenicity": {
"s... | 5 | train | seen | CCCc1ccc(C2=Nc3c(N)ncnc3OC2(C)C)cc1 | bbbp+plogp+qed |
mumoinstruct:train:e982a4951f583b9b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC[NH+]1CCC(CNC(=O)C(=O)Nc2ccc(N(C)C)c(C)c2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> Cc1cc(NC(=O)C(=O)NCC2CCC2)ccc1N(C)C </SMILES> | {"source_smiles": "CCC[NH+]1CCC(CNC(=O)C(=O)Nc2ccc(N(C)C)c(C)c2)CC1", "properties": {"plogp": {"source": -1.46, "target": 0.93, "change": 2.39}, "qed": {"source": 0.66, "target": 0.83, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.52, "target": 0.98, "change": 0.46}, "muta... | bbbp+plogp+qed | CCC[NH+]1CCC(CNC(=O)C(=O)Nc2ccc(N(C)C)c(C)c2)CC1 | Cc1cc(NC(=O)C(=O)NCC2CCC2)ccc1N(C)C | {
"plogp": {
"source": -1.46,
"target": 0.93,
"change": 2.39
},
"qed": {
"source": 0.66,
"target": 0.83,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.52,
"target": 0.98,
"change": 0.46
},
"mutagenicity": {
... | 4 | train | seen | Cc1cc(NC(=O)C(=O)NCC2CCC2)ccc1N(C)C | bbbp+plogp+qed |
mumoinstruct:train:f634e5627f030029 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1cc(=O)oc2nc(OCC#CCCO)[nH]c(=O)c12 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> CCc1cc(=O)oc2nc(OCC3CC3)[nH]c(=O)c12 </SMILES> | {"source_smiles": "CCc1cc(=O)oc2nc(OCC#CCCO)[nH]c(=O)c12", "properties": {"plogp": {"source": -1.43, "target": -0.35, "change": 1.08}, "qed": {"source": 0.78, "target": 0.9, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.6, "target": 0.84, "change": 0.24}, "mutagenicity": {... | bbbp+plogp+qed | CCc1cc(=O)oc2nc(OCC#CCCO)[nH]c(=O)c12 | CCc1cc(=O)oc2nc(OCC3CC3)[nH]c(=O)c12 | {
"plogp": {
"source": -1.43,
"target": -0.35,
"change": 1.08
},
"qed": {
"source": 0.78,
"target": 0.9,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.6,
"target": 0.84,
"change": 0.24
},
"mutagenicity": {
... | 0 | train | seen | CCc1cc(=O)oc2nc(OCC3CC3)[nH]c(=O)c12 | bbbp+plogp+qed |
mumoinstruct:train:87e5541662b4a58a | 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> Cc1ccc(C(C)Nc2nccc(N3C(=O)OCC3C(C)C)n2)cc1 </SMILES> | {"source_smiles": "CC(Nc1nccc(N2C(=O)OCC2C(C)C)n1)c1ccc(S(N)(=O)=O)cc1", "properties": {"plogp": {"source": -0.36, "target": 0.95, "change": 1.31}, "qed": {"source": 0.75, "target": 0.89, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.46, "target": 0.82, "change": 0.36}, "m... | bbbp+plogp+qed | CC(Nc1nccc(N2C(=O)OCC2C(C)C)n1)c1ccc(S(N)(=O)=O)cc1 | Cc1ccc(C(C)Nc2nccc(N3C(=O)OCC3C(C)C)n2)cc1 | {
"plogp": {
"source": -0.36,
"target": 0.95,
"change": 1.31
},
"qed": {
"source": 0.75,
"target": 0.89,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.46,
"target": 0.82,
"change": 0.36
},
"mutagenicity": {
... | 4 | train | seen | Cc1ccc(C(C)Nc2nccc(N3C(=O)OCC3C(C)C)n2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:997427c5721f47f7 | 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]c5ccc(F)cc5c4CC4(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": -25.95, "change": 1.89}, "qed": {"source": 0.35, "target": 0.58, "change": 0.23}, "drd2": {"source": 0.04, "target": 1.0, "change": 0.96}, "bbbp": {"source": 0.73,... | bbbp+plogp+qed | CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1c4[nH]c5ccc(F)cc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -27.84,
"target": -25.95,
"change": 1.89
},
"qed": {
"source": 0.35,
"target": 0.58,
"change": 0.23
},
"drd2": {
"source": 0.04,
"target": 1,
"change": 0.96
},
"bbbp": {
"source": 0.73,
"target": 0.97,
"change": 0.24
},
"mutagenici... | 4 | train | seen | Oc1ccc2c3c1OC1c4[nH]c5ccc(F)cc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | bbbp+plogp+qed |
mumoinstruct:train:3af61897b0d9f19a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#CC1CCCN1C(=O)C1CCC(COc2cc(C(=O)O)cnc2Cl)N1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> N#CC1CCCN1C(=O)C1CCC(COc2ccccc2Cl)N1 </SMILES> | {"source_smiles": "N#CC1CCCN1C(=O)C1CCC(COc2cc(C(=O)O)cnc2Cl)N1", "properties": {"plogp": {"source": -1.49, "target": -0.47, "change": 1.02}, "qed": {"source": 0.74, "target": 0.92, "change": 0.18}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.18, "target": 0.84, "change": 0.66}, "mutag... | bbbp+plogp+qed | N#CC1CCCN1C(=O)C1CCC(COc2cc(C(=O)O)cnc2Cl)N1 | N#CC1CCCN1C(=O)C1CCC(COc2ccccc2Cl)N1 | {
"plogp": {
"source": -1.49,
"target": -0.47,
"change": 1.02
},
"qed": {
"source": 0.74,
"target": 0.92,
"change": 0.18
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.18,
"target": 0.84,
"change": 0.66
},
"mutagenicity... | 2 | train | seen | N#CC1CCCN1C(=O)C1CCC(COc2ccccc2Cl)N1 | bbbp+plogp+qed |
mumoinstruct:train:f4c4719a200538eb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+](CCn1cccn1)CC1CC[NH2+]CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> Clc1ccc([NH+](CCn2cccn2)CC2CC[NH2+]CC2)cc1 </SMILES> | {"source_smiles": "CC[NH+](CCn1cccn1)CC1CC[NH2+]CC1", "properties": {"plogp": {"source": -5.28, "target": -3.32, "change": 1.96}, "qed": {"source": 0.64, "target": 0.81, "change": 0.17}, "drd2": {"source": 0.04, "target": 0.01, "change": -0.03}, "bbbp": {"source": 0.36, "target": 0.59, "change": 0.23}, "mutagenicity": ... | bbbp+plogp+qed | CC[NH+](CCn1cccn1)CC1CC[NH2+]CC1 | Clc1ccc([NH+](CCn2cccn2)CC2CC[NH2+]CC2)cc1 | {
"plogp": {
"source": -5.28,
"target": -3.32,
"change": 1.96
},
"qed": {
"source": 0.64,
"target": 0.81,
"change": 0.17
},
"drd2": {
"source": 0.04,
"target": 0.01,
"change": -0.03
},
"bbbp": {
"source": 0.36,
"target": 0.59,
"change": 0.23
},
"mutageni... | 2 | train | seen | Clc1ccc([NH+](CCn2cccn2)CC2CC[NH2+]CC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:76a0557990df09da | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+](CC)C(CNC(=O)NC1CC[NH+](C)CC1)c1ccccc1Cl </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CC1CCCC(C(CNC(=O)NC2CC[NH+](C)CC2)c2ccccc2Cl)C1 </SMILES> | {"source_smiles": "CC[NH+](CC)C(CNC(=O)NC1CC[NH+](C)CC1)c1ccccc1Cl", "properties": {"plogp": {"source": -3.28, "target": -0.91, "change": 2.37}, "qed": {"source": 0.55, "target": 0.71, "change": 0.16}, "drd2": {"source": 0.02, "target": 0.03, "change": 0.01}, "bbbp": {"source": 0.43, "target": 0.88, "change": 0.45}, "m... | bbbp+plogp+qed | CC[NH+](CC)C(CNC(=O)NC1CC[NH+](C)CC1)c1ccccc1Cl | CC1CCCC(C(CNC(=O)NC2CC[NH+](C)CC2)c2ccccc2Cl)C1 | {
"plogp": {
"source": -3.28,
"target": -0.91,
"change": 2.37
},
"qed": {
"source": 0.55,
"target": 0.71,
"change": 0.16
},
"drd2": {
"source": 0.02,
"target": 0.03,
"change": 0.01
},
"bbbp": {
"source": 0.43,
"target": 0.88,
"change": 0.45
},
"mutagenic... | 2 | train | seen | CC1CCCC(C(CNC(=O)NC2CC[NH+](C)CC2)c2ccccc2Cl)C1 | bbbp+plogp+qed |
mumoinstruct:train:e0b08c8febab845c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC1=NCCN1Cc1cccnc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain a v... | <SMILES> c1ccc(C2=NCCN2Cc2cccnc2)cc1 </SMILES> | {"source_smiles": "NC1=NCCN1Cc1cccnc1", "properties": {"plogp": {"source": -0.73, "target": 1.11, "change": 1.84}, "qed": {"source": 0.7, "target": 0.82, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.63, "target": 0.96, "change": 0.33}, "mutagenicity": {"source": 0.11, "ta... | bbbp+plogp+qed | NC1=NCCN1Cc1cccnc1 | c1ccc(C2=NCCN2Cc2cccnc2)cc1 | {
"plogp": {
"source": -0.73,
"target": 1.11,
"change": 1.84
},
"qed": {
"source": 0.7,
"target": 0.82,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.63,
"target": 0.96,
"change": 0.33
},
"mutagenicity": {
... | 1 | train | seen | c1ccc(C2=NCCN2Cc2cccnc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:bcd7e3c7228cb9a8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2C)C4O5 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalize... | <SMILES> CN1CCC23c4c5ccc(O)c4OC2c2c(c4ccccc4n2CCCF)CC3(O)C1C5 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2C)C4O5", "properties": {"plogp": {"source": -28.97, "target": -26.14, "change": 2.83}, "qed": {"source": 0.27, "target": 0.66, "change": 0.39}, "drd2": {"source": 0.04, "target": 0.85, "change": 0.81}, "bbbp": {"source": 0.55, ... | bbbp+plogp+qed | CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2C)C4O5 | CN1CCC23c4c5ccc(O)c4OC2c2c(c4ccccc4n2CCCF)CC3(O)C1C5 | {
"plogp": {
"source": -28.97,
"target": -26.14,
"change": 2.83
},
"qed": {
"source": 0.27,
"target": 0.66,
"change": 0.39
},
"drd2": {
"source": 0.04,
"target": 0.85,
"change": 0.81
},
"bbbp": {
"source": 0.55,
"target": 0.99,
"change": 0.44
},
"mutagen... | 1 | train | seen | CN1CCC23c4c5ccc(O)c4OC2c2c(c4ccccc4n2CCCF)CC3(O)C1C5 | bbbp+plogp+qed |
mumoinstruct:train:2717f0a4edbe825f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC([NH2+]C1CCN(C(C)c2ccncc2)CC1)c1ccc2[nH]c(=O)[nH]c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> CC([NH2+]C1CCN(C(C)c2ccncc2)CC1)c1ccc2c(c1)CCC2 </SMILES> | {"source_smiles": "CC([NH2+]C1CCN(C(C)c2ccncc2)CC1)c1ccc2[nH]c(=O)[nH]c2c1", "properties": {"plogp": {"source": -1.25, "target": -0.14, "change": 1.11}, "qed": {"source": 0.65, "target": 0.9, "change": 0.25}, "drd2": {"source": 0.36, "target": 0.88, "change": 0.52}, "bbbp": {"source": 0.34, "target": 0.95, "change": 0.... | bbbp+plogp+qed | CC([NH2+]C1CCN(C(C)c2ccncc2)CC1)c1ccc2[nH]c(=O)[nH]c2c1 | CC([NH2+]C1CCN(C(C)c2ccncc2)CC1)c1ccc2c(c1)CCC2 | {
"plogp": {
"source": -1.25,
"target": -0.14,
"change": 1.11
},
"qed": {
"source": 0.65,
"target": 0.9,
"change": 0.25
},
"drd2": {
"source": 0.36,
"target": 0.88,
"change": 0.52
},
"bbbp": {
"source": 0.34,
"target": 0.95,
"change": 0.61
},
"mutagenici... | 1 | train | seen | CC([NH2+]C1CCN(C(C)c2ccncc2)CC1)c1ccc2c(c1)CCC2 | bbbp+plogp+qed |
mumoinstruct:train:135fee9963e5e8bb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CSc1ncc(C(=O)Nc2ccn(CC(=O)N3CC[NH+](C)CC3)n2)n1-c1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> CCn1ccc(NC(=O)c2cnc(SC)n2-c2ccccc2)n1 </SMILES> | {"source_smiles": "CSc1ncc(C(=O)Nc2ccn(CC(=O)N3CC[NH+](C)CC3)n2)n1-c1ccccc1", "properties": {"plogp": {"source": -1.66, "target": 1.41, "change": 3.07}, "qed": {"source": 0.54, "target": 0.73, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.22, "target": 0.96, "change": 0.74... | bbbp+plogp+qed | CSc1ncc(C(=O)Nc2ccn(CC(=O)N3CC[NH+](C)CC3)n2)n1-c1ccccc1 | CCn1ccc(NC(=O)c2cnc(SC)n2-c2ccccc2)n1 | {
"plogp": {
"source": -1.66,
"target": 1.41,
"change": 3.07
},
"qed": {
"source": 0.54,
"target": 0.73,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.22,
"target": 0.96,
"change": 0.74
},
"mutagenicity": {
... | 2 | train | seen | CCn1ccc(NC(=O)c2cnc(SC)n2-c2ccccc2)n1 | bbbp+plogp+qed |
mumoinstruct:train:bf5fa546934031b1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+]1CCN(c2ccc(C(=O)N(CC[NH+](C)C)c3ccccc3)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> C[NH+](C)CCN(C(=O)c1ccc(N2CCCC2)cc1)c1ccccc1 </SMILES> | {"source_smiles": "CC[NH+]1CCN(c2ccc(C(=O)N(CC[NH+](C)C)c3ccccc3)cc2)CC1", "properties": {"plogp": {"source": -2.26, "target": 0.32, "change": 2.58}, "qed": {"source": 0.72, "target": 0.87, "change": 0.15}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.45, "target": 0.81, "change": 0.36... | bbbp+plogp+qed | CC[NH+]1CCN(c2ccc(C(=O)N(CC[NH+](C)C)c3ccccc3)cc2)CC1 | C[NH+](C)CCN(C(=O)c1ccc(N2CCCC2)cc1)c1ccccc1 | {
"plogp": {
"source": -2.26,
"target": 0.32,
"change": 2.58
},
"qed": {
"source": 0.72,
"target": 0.87,
"change": 0.15
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.45,
"target": 0.81,
"change": 0.36
},
"mutagenicity... | 4 | train | seen | C[NH+](C)CCN(C(=O)c1ccc(N2CCCC2)cc1)c1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:8ca99b1681dc6a86 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(=O)c1cc(C(O)CN2CCN(Cc3ccccc3)CC2)ccc1O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> OC(CN1CCN(Cc2ccccc2)CC1)c1ccccc1 </SMILES> | {"source_smiles": "NC(=O)c1cc(C(O)CN2CCN(Cc3ccccc3)CC2)ccc1O", "properties": {"plogp": {"source": 0.07, "target": 1.37, "change": 1.3}, "qed": {"source": 0.73, "target": 0.92, "change": 0.19}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.62, "target": 0.9, "change": 0.28}, "mutagenicity... | bbbp+plogp+qed | NC(=O)c1cc(C(O)CN2CCN(Cc3ccccc3)CC2)ccc1O | OC(CN1CCN(Cc2ccccc2)CC1)c1ccccc1 | {
"plogp": {
"source": 0.07,
"target": 1.37,
"change": 1.3
},
"qed": {
"source": 0.73,
"target": 0.92,
"change": 0.19
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.62,
"target": 0.9,
"change": 0.28
},
"mutagenicity": {... | 2 | train | seen | OC(CN1CCN(Cc2ccccc2)CC1)c1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:63e6b64c841ed06b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=S(=O)(NCCO)c1ccc(Cl)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only cont... | <SMILES> O=S(=O)(NCCc1ccccc1)c1ccc(Cl)cc1 </SMILES> | {"source_smiles": "O=S(=O)(NCCO)c1ccc(Cl)cc1", "properties": {"plogp": {"source": 0.49, "target": 2.3, "change": 1.81}, "qed": {"source": 0.8, "target": 0.92, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.48, "target": 0.78, "change": 0.3}, "mutagenicity": {"source": 0.04,... | bbbp+plogp+qed | O=S(=O)(NCCO)c1ccc(Cl)cc1 | O=S(=O)(NCCc1ccccc1)c1ccc(Cl)cc1 | {
"plogp": {
"source": 0.49,
"target": 2.3,
"change": 1.81
},
"qed": {
"source": 0.8,
"target": 0.92,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.48,
"target": 0.78,
"change": 0.3
},
"mutagenicity": {
"s... | 1 | train | seen | O=S(=O)(NCCc1ccccc1)c1ccc(Cl)cc1 | bbbp+plogp+qed |
mumoinstruct:train:bdf637dabc4ddc5d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)CCNC(=O)C1CCCN(C(=O)Nc2cccs2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> CN1CCN(C(=O)C2CCCN(C(=O)Nc3cccs3)C2)CC1 </SMILES> | {"source_smiles": "C[NH+](C)CCNC(=O)C1CCCN(C(=O)Nc2cccs2)C1", "properties": {"plogp": {"source": -2.09, "target": 0.05, "change": 2.14}, "qed": {"source": 0.73, "target": 0.9, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.73, "target": 0.97, "change": 0.24}, "mutagenicit... | bbbp+plogp+qed | C[NH+](C)CCNC(=O)C1CCCN(C(=O)Nc2cccs2)C1 | CN1CCN(C(=O)C2CCCN(C(=O)Nc3cccs3)C2)CC1 | {
"plogp": {
"source": -2.09,
"target": 0.05,
"change": 2.14
},
"qed": {
"source": 0.73,
"target": 0.9,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.73,
"target": 0.97,
"change": 0.24
},
"mutagenicity":... | 1 | train | seen | CN1CCN(C(=O)C2CCCN(C(=O)Nc3cccs3)C2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:5f53110048fdea0d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+]1CCC(CNC(=O)NCC2CCC(C(=O)[O-])O2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> O=C(NCC1CCOC1)NCC1CCC(C(=O)[O-])O1 </SMILES> | {"source_smiles": "C[NH+]1CCC(CNC(=O)NCC2CCC(C(=O)[O-])O2)CC1", "properties": {"plogp": {"source": -5.39, "target": -3.55, "change": 1.84}, "qed": {"source": 0.52, "target": 0.64, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.3, "target": 0.9, "change": 0.6}, "mutagenicity... | bbbp+plogp+qed | C[NH+]1CCC(CNC(=O)NCC2CCC(C(=O)[O-])O2)CC1 | O=C(NCC1CCOC1)NCC1CCC(C(=O)[O-])O1 | {
"plogp": {
"source": -5.39,
"target": -3.55,
"change": 1.84
},
"qed": {
"source": 0.52,
"target": 0.64,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.3,
"target": 0.9,
"change": 0.6
},
"mutagenicity": {
... | 0 | train | seen | O=C(NCC1CCOC1)NCC1CCC(C(=O)[O-])O1 | bbbp+plogp+qed |
mumoinstruct:train:0e6d24fed482412a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCNC(=O)NC(=O)C(C)Nc1ccc(CC[NH+]2CCSCC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> CCCc1ccc(NC(C)C(=O)NC(=O)NCC)cc1 </SMILES> | {"source_smiles": "CCNC(=O)NC(=O)C(C)Nc1ccc(CC[NH+]2CCSCC2)cc1", "properties": {"plogp": {"source": -2.21, "target": 0.86, "change": 3.07}, "qed": {"source": 0.57, "target": 0.75, "change": 0.18}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.51, "target": 0.97, "change": 0.46}, "mutage... | bbbp+plogp+qed | CCNC(=O)NC(=O)C(C)Nc1ccc(CC[NH+]2CCSCC2)cc1 | CCCc1ccc(NC(C)C(=O)NC(=O)NCC)cc1 | {
"plogp": {
"source": -2.21,
"target": 0.86,
"change": 3.07
},
"qed": {
"source": 0.57,
"target": 0.75,
"change": 0.18
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.51,
"target": 0.97,
"change": 0.46
},
"mutagenicity... | 4 | train | seen | CCCc1ccc(NC(C)C(=O)NC(=O)NCC)cc1 | bbbp+plogp+qed |
mumoinstruct:train:5a1afc85c8d67a3d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1cccc(NC(=O)N2CC[NH+](C3CCCCC3)CC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> CC1CCN(C(=O)Nc2cccc(S(N)(=O)=O)c2)CC1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1cccc(NC(=O)N2CC[NH+](C3CCCCC3)CC2)c1", "properties": {"plogp": {"source": -1.65, "target": 0.92, "change": 2.57}, "qed": {"source": 0.72, "target": 0.87, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.32, "target": 0.95, "change": 0.63}, "muta... | bbbp+plogp+qed | NS(=O)(=O)c1cccc(NC(=O)N2CC[NH+](C3CCCCC3)CC2)c1 | CC1CCN(C(=O)Nc2cccc(S(N)(=O)=O)c2)CC1 | {
"plogp": {
"source": -1.65,
"target": 0.92,
"change": 2.57
},
"qed": {
"source": 0.72,
"target": 0.87,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.32,
"target": 0.95,
"change": 0.63
},
"mutagenicity": {
... | 0 | train | seen | CC1CCN(C(=O)Nc2cccc(S(N)(=O)=O)c2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:cf70a3f1bc71b644 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Nc1cccc(CC[NH+]2CCCC2)c1)NC1CCCCC1CO </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> CC(C)SCc1cccc(NC(=O)NC2CCCCC2CO)c1 </SMILES> | {"source_smiles": "O=C(Nc1cccc(CC[NH+]2CCCC2)c1)NC1CCCCC1CO", "properties": {"plogp": {"source": -1.67, "target": 1.28, "change": 2.95}, "qed": {"source": 0.63, "target": 0.74, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.42, "target": 0.94, "change": 0.52}, "mutagenic... | bbbp+plogp+qed | O=C(Nc1cccc(CC[NH+]2CCCC2)c1)NC1CCCCC1CO | CC(C)SCc1cccc(NC(=O)NC2CCCCC2CO)c1 | {
"plogp": {
"source": -1.67,
"target": 1.28,
"change": 2.95
},
"qed": {
"source": 0.63,
"target": 0.74,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.42,
"target": 0.94,
"change": 0.52
},
"mutagenicity... | 4 | train | seen | CC(C)SCc1cccc(NC(=O)NC2CCCCC2CO)c1 | bbbp+plogp+qed |
mumoinstruct:train:33ce620a03ebdc52 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1(C)Cc2c(sc(NC(=O)CCCN3C(=O)c4ccccc4C3=O)c2C#N)C(C)(C)[NH2+]1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and incre... | <SMILES> N#Cc1c(NC(=O)CCCN2C(=O)c3ccccc3C2=O)sc2c1CCCC2 </SMILES> | {"source_smiles": "CC1(C)Cc2c(sc(NC(=O)CCCN3C(=O)c4ccccc4C3=O)c2C#N)C(C)(C)[NH2+]1", "properties": {"plogp": {"source": 0.15, "target": 1.81, "change": 1.66}, "qed": {"source": 0.68, "target": 0.79, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.7, "target": 0.95, "change":... | bbbp+plogp+qed | CC1(C)Cc2c(sc(NC(=O)CCCN3C(=O)c4ccccc4C3=O)c2C#N)C(C)(C)[NH2+]1 | N#Cc1c(NC(=O)CCCN2C(=O)c3ccccc3C2=O)sc2c1CCCC2 | {
"plogp": {
"source": 0.15,
"target": 1.81,
"change": 1.66
},
"qed": {
"source": 0.68,
"target": 0.79,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.7,
"target": 0.95,
"change": 0.25
},
"mutagenicity": {
... | 5 | train | seen | N#Cc1c(NC(=O)CCCN2C(=O)c3ccccc3C2=O)sc2c1CCCC2 | bbbp+plogp+qed |
mumoinstruct:train:2fa56f1325b934bc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(F)cc(CNC(=O)C(=O)Nc2cc(C[NH+](C)C)ccc2C)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> COc1cc(F)cc(CNC(=O)C(=O)Nc2cc(OC)ccc2F)c1 </SMILES> | {"source_smiles": "COc1cc(F)cc(CNC(=O)C(=O)Nc2cc(C[NH+](C)C)ccc2C)c1", "properties": {"plogp": {"source": -0.63, "target": 1.26, "change": 1.89}, "qed": {"source": 0.66, "target": 0.81, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.29, "target": 0.85, "change": 0.56}, "mut... | bbbp+plogp+qed | COc1cc(F)cc(CNC(=O)C(=O)Nc2cc(C[NH+](C)C)ccc2C)c1 | COc1cc(F)cc(CNC(=O)C(=O)Nc2cc(OC)ccc2F)c1 | {
"plogp": {
"source": -0.63,
"target": 1.26,
"change": 1.89
},
"qed": {
"source": 0.66,
"target": 0.81,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.29,
"target": 0.85,
"change": 0.56
},
"mutagenicity": {
... | 4 | train | seen | COc1cc(F)cc(CNC(=O)C(=O)Nc2cc(OC)ccc2F)c1 | bbbp+plogp+qed |
mumoinstruct:train:7454a22095b8406d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1(C)N=C(N)N=C(N)N1c1ccc(C(=O)O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> CC1(C)N=C(N)N=C(N)N1c1ccc(CCc2ccccc2)cc1 </SMILES> | {"source_smiles": "CC1(C)N=C(N)N=C(N)N1c1ccc(C(=O)O)cc1", "properties": {"plogp": {"source": -0.53, "target": 1.15, "change": 1.68}, "qed": {"source": 0.72, "target": 0.91, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.38, "target": 0.9, "change": 0.52}, "mutagenicity": {"... | bbbp+plogp+qed | CC1(C)N=C(N)N=C(N)N1c1ccc(C(=O)O)cc1 | CC1(C)N=C(N)N=C(N)N1c1ccc(CCc2ccccc2)cc1 | {
"plogp": {
"source": -0.53,
"target": 1.15,
"change": 1.68
},
"qed": {
"source": 0.72,
"target": 0.91,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.38,
"target": 0.9,
"change": 0.52
},
"mutagenicity": {
... | 2 | train | seen | CC1(C)N=C(N)N=C(N)N1c1ccc(CCc2ccccc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:9f94e546e8dc2c04 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C=CC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(Nc4ccc(N5CCCN(C)CC5)cc4OC)nc32)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and i... | <SMILES> C=CC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(NC)nc32)c1 </SMILES> | {"source_smiles": "C=CC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(Nc4ccc(N5CCCN(C)CC5)cc4OC)nc32)c1", "properties": {"plogp": {"source": -1.95, "target": 0.47, "change": 2.42}, "qed": {"source": 0.43, "target": 0.84, "change": 0.41}, "drd2": {"source": 0.24, "target": 0.0, "change": -0.24}, "bbbp": {"source": 0.56, "target": 0.94, ... | bbbp+plogp+qed | C=CC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(Nc4ccc(N5CCCN(C)CC5)cc4OC)nc32)c1 | C=CC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(NC)nc32)c1 | {
"plogp": {
"source": -1.95,
"target": 0.47,
"change": 2.42
},
"qed": {
"source": 0.43,
"target": 0.84,
"change": 0.41
},
"drd2": {
"source": 0.24,
"target": 0,
"change": -0.24
},
"bbbp": {
"source": 0.56,
"target": 0.94,
"change": 0.38
},
"mutagenicity... | 1 | train | seen | C=CC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(NC)nc32)c1 | bbbp+plogp+qed |
mumoinstruct:train:006389a85172e253 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccccc1C(NC(=O)NC(C)Cn1cc[nH+]c1)c1nccn1C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> CCCNC(=O)NC(c1ccccc1OC)c1nccn1C </SMILES> | {"source_smiles": "COc1ccccc1C(NC(=O)NC(C)Cn1cc[nH+]c1)c1nccn1C", "properties": {"plogp": {"source": -1.61, "target": 0.55, "change": 2.16}, "qed": {"source": 0.66, "target": 0.86, "change": 0.2}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.37, "target": 0.9, "change": 0.53}, "mutagen... | bbbp+plogp+qed | COc1ccccc1C(NC(=O)NC(C)Cn1cc[nH+]c1)c1nccn1C | CCCNC(=O)NC(c1ccccc1OC)c1nccn1C | {
"plogp": {
"source": -1.61,
"target": 0.55,
"change": 2.16
},
"qed": {
"source": 0.66,
"target": 0.86,
"change": 0.2
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.37,
"target": 0.9,
"change": 0.53
},
"mutagenicity":... | 5 | train | seen | CCCNC(=O)NC(c1ccccc1OC)c1nccn1C | bbbp+plogp+qed |
mumoinstruct:train:d8a76d281004d5d5 | 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]c5ccccc5c4CC4(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": -25.95, "change": 1.89}, "qed": {"source": 0.35, "target": 0.6, "change": 0.25}, "drd2": {"source": 0.04, "target": 0.98, "change": 0.94}, "bbbp": {"source": 0.73,... | bbbp+plogp+qed | CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1c4[nH]c5ccccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -27.84,
"target": -25.95,
"change": 1.89
},
"qed": {
"source": 0.35,
"target": 0.6,
"change": 0.25
},
"drd2": {
"source": 0.04,
"target": 0.98,
"change": 0.94
},
"bbbp": {
"source": 0.73,
"target": 0.97,
"change": 0.24
},
"mutageni... | 2 | train | seen | Oc1ccc2c3c1OC1c4[nH]c5ccccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | bbbp+plogp+qed |
mumoinstruct:train:f2c37c6febc43588 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)COCC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> O=C(NC(Cc1ccccc1)C(=O)CCl)c1ccccc1 </SMILES> | {"source_smiles": "O=C(O)COCC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1", "properties": {"plogp": {"source": 0.49, "target": 1.49, "change": 1.0}, "qed": {"source": 0.72, "target": 0.83, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.55, "target": 0.91, "change": 0.36}, "mutagenicity":... | bbbp+plogp+qed | O=C(O)COCC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1 | O=C(NC(Cc1ccccc1)C(=O)CCl)c1ccccc1 | {
"plogp": {
"source": 0.49,
"target": 1.49,
"change": 1
},
"qed": {
"source": 0.72,
"target": 0.83,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.55,
"target": 0.91,
"change": 0.36
},
"mutagenicity": {
"s... | 0 | train | seen | O=C(NC(Cc1ccccc1)C(=O)CCl)c1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:9bee5ccd969f3f55 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=S(=O)(c1ccc2c(c1)OCCO2)N1CC(O)C(O)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 </SMILES> | {"source_smiles": "O=S(=O)(c1ccc2c(c1)OCCO2)N1CC(O)C(O)C1", "properties": {"plogp": {"source": -2.12, "target": -0.16, "change": 1.96}, "qed": {"source": 0.74, "target": 0.86, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.51, "target": 0.96, "change": 0.45}, "mutagenicity"... | bbbp+plogp+qed | O=S(=O)(c1ccc2c(c1)OCCO2)N1CC(O)C(O)C1 | NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 | {
"plogp": {
"source": -2.12,
"target": -0.16,
"change": 1.96
},
"qed": {
"source": 0.74,
"target": 0.86,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.51,
"target": 0.96,
"change": 0.45
},
"mutagenicity": {
... | 4 | train | seen | NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 | bbbp+plogp+qed |
mumoinstruct:train:4cb81c1588516a13 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NCC(=O)NC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 </SMILES> | {"source_smiles": "NCC(=O)NC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1", "properties": {"plogp": {"source": -0.94, "target": 0.9, "change": 1.84}, "qed": {"source": 0.7, "target": 0.91, "change": 0.21}, "drd2": {"source": 0.02, "target": 0.24, "change": 0.22}, "bbbp": {"source": 0.31, "target": 0.55, "change": 0.24}, "... | bbbp+plogp+qed | NCC(=O)NC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 | CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | {
"plogp": {
"source": -0.94,
"target": 0.9,
"change": 1.84
},
"qed": {
"source": 0.7,
"target": 0.91,
"change": 0.21
},
"drd2": {
"source": 0.02,
"target": 0.24,
"change": 0.22
},
"bbbp": {
"source": 0.31,
"target": 0.55,
"change": 0.24
},
"mutagenicity... | 1 | train | seen | CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:c81eb1e4a6e67bd0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CC1[NH2+]Cc1cncn1C1CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only cont... | <SMILES> FC(F)(F)C1CCCCC1[NH2+]Cc1cncn1C1CC1 </SMILES> | {"source_smiles": "CC1CC1[NH2+]Cc1cncn1C1CC1", "properties": {"plogp": {"source": -2.93, "target": -1.5, "change": 1.43}, "qed": {"source": 0.75, "target": 0.91, "change": 0.16}, "drd2": {"source": 0.04, "target": 0.03, "change": -0.01}, "bbbp": {"source": 0.65, "target": 0.91, "change": 0.26}, "mutagenicity": {"source... | bbbp+plogp+qed | CC1CC1[NH2+]Cc1cncn1C1CC1 | FC(F)(F)C1CCCCC1[NH2+]Cc1cncn1C1CC1 | {
"plogp": {
"source": -2.93,
"target": -1.5,
"change": 1.43
},
"qed": {
"source": 0.75,
"target": 0.91,
"change": 0.16
},
"drd2": {
"source": 0.04,
"target": 0.03,
"change": -0.01
},
"bbbp": {
"source": 0.65,
"target": 0.91,
"change": 0.26
},
"mutagenic... | 2 | train | seen | FC(F)(F)C1CCCCC1[NH2+]Cc1cncn1C1CC1 | bbbp+plogp+qed |
mumoinstruct:train:f48779b62d45ef15 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(CC[NH+](C)C)NC(=O)Nc1cnc(C(C)(C)C)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> CCCC(C)NC(=O)Nc1cnc(C(C)(C)C)nc1 </SMILES> | {"source_smiles": "CC(CC[NH+](C)C)NC(=O)Nc1cnc(C(C)(C)C)nc1", "properties": {"plogp": {"source": -1.94, "target": 0.93, "change": 2.87}, "qed": {"source": 0.75, "target": 0.88, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.52, "target": 0.96, "change": 0.44}, "mutagenici... | bbbp+plogp+qed | CC(CC[NH+](C)C)NC(=O)Nc1cnc(C(C)(C)C)nc1 | CCCC(C)NC(=O)Nc1cnc(C(C)(C)C)nc1 | {
"plogp": {
"source": -1.94,
"target": 0.93,
"change": 2.87
},
"qed": {
"source": 0.75,
"target": 0.88,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.52,
"target": 0.96,
"change": 0.44
},
"mutagenicity"... | 1 | train | seen | CCCC(C)NC(=O)Nc1cnc(C(C)(C)C)nc1 | bbbp+plogp+qed |
mumoinstruct:train:a8826e47328d2ef9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(C(=O)NNC(=O)c2ccncc2)cc1S(=O)(=O)N1CCOCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> Cc1ccc(C(=O)Nc2cccnc2)cc1S(=O)(=O)N1CCOCC1 </SMILES> | {"source_smiles": "Cc1ccc(C(=O)NNC(=O)c2ccncc2)cc1S(=O)(=O)N1CCOCC1", "properties": {"plogp": {"source": -0.14, "target": 0.86, "change": 1.0}, "qed": {"source": 0.72, "target": 0.89, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.35, "target": 0.87, "change": 0.52}, "mutag... | bbbp+plogp+qed | Cc1ccc(C(=O)NNC(=O)c2ccncc2)cc1S(=O)(=O)N1CCOCC1 | Cc1ccc(C(=O)Nc2cccnc2)cc1S(=O)(=O)N1CCOCC1 | {
"plogp": {
"source": -0.14,
"target": 0.86,
"change": 1
},
"qed": {
"source": 0.72,
"target": 0.89,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.35,
"target": 0.87,
"change": 0.52
},
"mutagenicity": {
"... | 4 | train | seen | Cc1ccc(C(=O)Nc2cccnc2)cc1S(=O)(=O)N1CCOCC1 | bbbp+plogp+qed |
mumoinstruct:train:0bf9540d5c555e3f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOC(=O)C=CC(=O)NCC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP)... | <SMILES> CC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "CCOC(=O)C=CC(=O)NCC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -22.09, "target": -20.63, "change": 1.46}, "qed": {"source": 0.19, "target": 0.74, "change": 0.55}, "drd2": {"source": 0.02, "target": 0.43, "change": 0.41}, "bbbp": {"source": 0.49, "target... | bbbp+plogp+qed | CCOC(=O)C=CC(=O)NCC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | CC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -22.09,
"target": -20.63,
"change": 1.46
},
"qed": {
"source": 0.19,
"target": 0.74,
"change": 0.55
},
"drd2": {
"source": 0.02,
"target": 0.43,
"change": 0.41
},
"bbbp": {
"source": 0.49,
"target": 0.9,
"change": 0.41
},
"mutageni... | 2 | train | seen | CC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | bbbp+plogp+qed |
mumoinstruct:train:d17c90188bb5d43c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1CC(=O)Nc2cc(C(O)C(F)(F)C(F)F)ccc2N1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> O=C1CCc2cc(C(O)C(F)(F)C(F)F)ccc2N1 </SMILES> | {"source_smiles": "O=C1CC(=O)Nc2cc(C(O)C(F)(F)C(F)F)ccc2N1", "properties": {"plogp": {"source": -4.21, "target": -0.11, "change": 4.1}, "qed": {"source": 0.59, "target": 0.83, "change": 0.24}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.76, "target": 0.97, "change": 0.21}, "mutagenicity"... | bbbp+plogp+qed | O=C1CC(=O)Nc2cc(C(O)C(F)(F)C(F)F)ccc2N1 | O=C1CCc2cc(C(O)C(F)(F)C(F)F)ccc2N1 | {
"plogp": {
"source": -4.21,
"target": -0.11,
"change": 4.1
},
"qed": {
"source": 0.59,
"target": 0.83,
"change": 0.24
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.76,
"target": 0.97,
"change": 0.21
},
"mutagenicity": {
... | 1 | train | seen | O=C1CCc2cc(C(O)C(F)(F)C(F)F)ccc2N1 | bbbp+plogp+qed |
mumoinstruct:train:ab6b942dfd8c1759 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C(=O)[O-])C(C)N1CC2C[NH2+]CC2C1C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should... | <SMILES> CCCNC(=O)C(C)C(C)N1CC2C[NH2+]CC2C1C </SMILES> | {"source_smiles": "CC(C(=O)[O-])C(C)N1CC2C[NH2+]CC2C1C", "properties": {"plogp": {"source": -6.29, "target": -4.06, "change": 2.23}, "qed": {"source": 0.62, "target": 0.74, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.35, "target": 0.71, "change": 0.36}, "mutagenicity":... | bbbp+plogp+qed | CC(C(=O)[O-])C(C)N1CC2C[NH2+]CC2C1C | CCCNC(=O)C(C)C(C)N1CC2C[NH2+]CC2C1C | {
"plogp": {
"source": -6.29,
"target": -4.06,
"change": 2.23
},
"qed": {
"source": 0.62,
"target": 0.74,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.35,
"target": 0.71,
"change": 0.36
},
"mutagenicity... | 1 | train | seen | CCCNC(=O)C(C)C(C)N1CC2C[NH2+]CC2C1C | bbbp+plogp+qed |
mumoinstruct:train:82b05f89d6bd192f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cnnc1CNC(=O)N1CC[NH+](CC2CC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> CCn1cnnc1CNC(=O)N1CCN(CC(C)C)CC1 </SMILES> | {"source_smiles": "CCn1cnnc1CNC(=O)N1CC[NH+](CC2CC2)CC1", "properties": {"plogp": {"source": -3.13, "target": -0.21, "change": 2.92}, "qed": {"source": 0.74, "target": 0.87, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.43, "target": 0.92, "change": 0.49}, "mutagenicity"... | bbbp+plogp+qed | CCn1cnnc1CNC(=O)N1CC[NH+](CC2CC2)CC1 | CCn1cnnc1CNC(=O)N1CCN(CC(C)C)CC1 | {
"plogp": {
"source": -3.13,
"target": -0.21,
"change": 2.92
},
"qed": {
"source": 0.74,
"target": 0.87,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.43,
"target": 0.92,
"change": 0.49
},
"mutagenicity... | 5 | train | seen | CCn1cnnc1CNC(=O)N1CCN(CC(C)C)CC1 | bbbp+plogp+qed |
mumoinstruct:train:9abe5786233f7a26 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1C=C(NCCc2ccc(O)c(O)c2)C(=O)c2ncccc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> O=C1C=C(NCCc2cccc(Br)c2)C(=O)c2ncccc21 </SMILES> | {"source_smiles": "O=C1C=C(NCCc2ccc(O)c(O)c2)C(=O)c2ncccc21", "properties": {"plogp": {"source": 0.21, "target": 1.29, "change": 1.08}, "qed": {"source": 0.74, "target": 0.91, "change": 0.17}, "drd2": {"source": 0.04, "target": 0.0, "change": -0.04}, "bbbp": {"source": 0.32, "target": 0.95, "change": 0.63}, "mutagenici... | bbbp+plogp+qed | O=C1C=C(NCCc2ccc(O)c(O)c2)C(=O)c2ncccc21 | O=C1C=C(NCCc2cccc(Br)c2)C(=O)c2ncccc21 | {
"plogp": {
"source": 0.21,
"target": 1.29,
"change": 1.08
},
"qed": {
"source": 0.74,
"target": 0.91,
"change": 0.17
},
"drd2": {
"source": 0.04,
"target": 0,
"change": -0.04
},
"bbbp": {
"source": 0.32,
"target": 0.95,
"change": 0.63
},
"mutagenicity"... | 5 | train | seen | O=C1C=C(NCCc2cccc(Br)c2)C(=O)c2ncccc21 | bbbp+plogp+qed |
mumoinstruct:train:78ca315b4ad047b2 | 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(F)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": 0.98, "change": 1.19}, "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": 0.97, "change": 0.47}, "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(F)cc2)CC(C)(C)N1 | {
"plogp": {
"source": -0.21,
"target": 0.98,
"change": 1.19
},
"qed": {
"source": 0.72,
"target": 0.9,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.5,
"target": 0.97,
"change": 0.47
},
"mutagenicity": {
... | 4 | train | seen | CC1(C)CC(NS(=O)(=O)c2ccc(F)cc2)CC(C)(C)N1 | bbbp+plogp+qed |
mumoinstruct:train:efcf92bdca662169 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)CNC(=O)c1ccc(NC(=O)CCc2ccccc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> O=C(CCc1ccccc1)Nc1ccccc1 </SMILES> | {"source_smiles": "O=C(O)CNC(=O)c1ccc(NC(=O)CCc2ccccc2)cc1", "properties": {"plogp": {"source": 1.63, "target": 2.93, "change": 1.3}, "qed": {"source": 0.73, "target": 0.85, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.67, "target": 0.99, "change": 0.32}, "mutagenicity": ... | bbbp+plogp+qed | O=C(O)CNC(=O)c1ccc(NC(=O)CCc2ccccc2)cc1 | O=C(CCc1ccccc1)Nc1ccccc1 | {
"plogp": {
"source": 1.63,
"target": 2.93,
"change": 1.3
},
"qed": {
"source": 0.73,
"target": 0.85,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.67,
"target": 0.99,
"change": 0.32
},
"mutagenicity": {
... | 1 | train | seen | O=C(CCc1ccccc1)Nc1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:3ea05d0e6cbdd44b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#Cc1ccc(OCC(O)CN2CC[NH+](CC3CCCO3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> N#Cc1ccc(OCC(O)CN2CCOCC2)cc1 </SMILES> | {"source_smiles": "N#Cc1ccc(OCC(O)CN2CC[NH+](CC3CCCO3)CC2)cc1", "properties": {"plogp": {"source": -3.02, "target": -0.38, "change": 2.64}, "qed": {"source": 0.71, "target": 0.84, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.07, "target": 0.47, "change": 0.4}, "mutagenici... | bbbp+plogp+qed | N#Cc1ccc(OCC(O)CN2CC[NH+](CC3CCCO3)CC2)cc1 | N#Cc1ccc(OCC(O)CN2CCOCC2)cc1 | {
"plogp": {
"source": -3.02,
"target": -0.38,
"change": 2.64
},
"qed": {
"source": 0.71,
"target": 0.84,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.07,
"target": 0.47,
"change": 0.4
},
"mutagenicity": {
... | 1 | train | seen | N#Cc1ccc(OCC(O)CN2CCOCC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:12bec3a820bd4660 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(C[NH2+]CC(C)O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only cont... | <SMILES> CC(O)C[NH2+]Cc1ccc(-c2ccccc2)cc1 </SMILES> | {"source_smiles": "COc1ccc(C[NH2+]CC(C)O)cc1", "properties": {"plogp": {"source": -2.09, "target": -0.42, "change": 1.67}, "qed": {"source": 0.7, "target": 0.82, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.17, "target": 0.44, "change": 0.27}, "mutagenicity": {"source": 0... | bbbp+plogp+qed | COc1ccc(C[NH2+]CC(C)O)cc1 | CC(O)C[NH2+]Cc1ccc(-c2ccccc2)cc1 | {
"plogp": {
"source": -2.09,
"target": -0.42,
"change": 1.67
},
"qed": {
"source": 0.7,
"target": 0.82,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.17,
"target": 0.44,
"change": 0.27
},
"mutagenicity": {
... | 2 | train | seen | CC(O)C[NH2+]Cc1ccc(-c2ccccc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:ca2593cdff48d8d6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1[nH]ccc1C(=O)NC1CN(CCO)CC1C1CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> Cc1ccc(C(F)(F)F)cc1C(=O)NC1CN(CCO)CC1C1CC1 </SMILES> | {"source_smiles": "Cc1[nH]ccc1C(=O)NC1CN(CCO)CC1C1CC1", "properties": {"plogp": {"source": -1.66, "target": 0.0, "change": 1.66}, "qed": {"source": 0.74, "target": 0.85, "change": 0.11}, "drd2": {"source": 0.12, "target": 0.12, "change": 0.0}, "bbbp": {"source": 0.72, "target": 0.98, "change": 0.26}, "mutagenicity": {"... | bbbp+plogp+qed | Cc1[nH]ccc1C(=O)NC1CN(CCO)CC1C1CC1 | Cc1ccc(C(F)(F)F)cc1C(=O)NC1CN(CCO)CC1C1CC1 | {
"plogp": {
"source": -1.66,
"target": 0,
"change": 1.66
},
"qed": {
"source": 0.74,
"target": 0.85,
"change": 0.11
},
"drd2": {
"source": 0.12,
"target": 0.12,
"change": 0
},
"bbbp": {
"source": 0.72,
"target": 0.98,
"change": 0.26
},
"mutagenicity": {... | 1 | train | seen | Cc1ccc(C(F)(F)F)cc1C(=O)NC1CN(CCO)CC1C1CC1 | bbbp+plogp+qed |
mumoinstruct:train:bb187efe04c7ccee | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(C(=O)Nc2ccccc2C(=O)NC(C(=O)[O-])C(C)C)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> COc1ccc(C(=O)Nc2ccccc2C(N)=O)cc1 </SMILES> | {"source_smiles": "COc1ccc(C(=O)Nc2ccccc2C(=O)NC(C(=O)[O-])C(C)C)cc1", "properties": {"plogp": {"source": 0.07, "target": 1.8, "change": 1.73}, "qed": {"source": 0.77, "target": 0.89, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.52, "target": 0.91, "change": 0.39}, "mutag... | bbbp+plogp+qed | COc1ccc(C(=O)Nc2ccccc2C(=O)NC(C(=O)[O-])C(C)C)cc1 | COc1ccc(C(=O)Nc2ccccc2C(N)=O)cc1 | {
"plogp": {
"source": 0.07,
"target": 1.8,
"change": 1.73
},
"qed": {
"source": 0.77,
"target": 0.89,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.52,
"target": 0.91,
"change": 0.39
},
"mutagenicity": {
... | 5 | train | seen | COc1ccc(C(=O)Nc2ccccc2C(N)=O)cc1 | bbbp+plogp+qed |
mumoinstruct:train:dabb8447a9faacef | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(CO)Nc1cc(-c2cn[nH]c2)ncn1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should onl... | <SMILES> CC(C)(CO)Nc1cc(-c2ccccc2)ncn1 </SMILES> | {"source_smiles": "CC(C)(CO)Nc1cc(-c2cn[nH]c2)ncn1", "properties": {"plogp": {"source": -0.64, "target": 1.07, "change": 1.71}, "qed": {"source": 0.73, "target": 0.86, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.28, "target": 0.77, "change": 0.49}, "mutagenicity": {"s... | bbbp+plogp+qed | CC(C)(CO)Nc1cc(-c2cn[nH]c2)ncn1 | CC(C)(CO)Nc1cc(-c2ccccc2)ncn1 | {
"plogp": {
"source": -0.64,
"target": 1.07,
"change": 1.71
},
"qed": {
"source": 0.73,
"target": 0.86,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.28,
"target": 0.77,
"change": 0.49
},
"mutagenicity... | 4 | train | seen | CC(C)(CO)Nc1cc(-c2ccccc2)ncn1 | bbbp+plogp+qed |
mumoinstruct:train:d902024d872e8892 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)n1c(=O)c(C(=O)NC2CC3CCC(C2)N3CC(O)CN2CCN(S(C)(=O)=O)CC2)cc2ccccc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) a... | <SMILES> CC(C)n1c(=O)c(C(=O)NC2CC3CCC(C2)N3CCCN2CCOCC2)cc2ccccc21 </SMILES> | {"source_smiles": "CC(C)n1c(=O)c(C(=O)NC2CC3CCC(C2)N3CC(O)CN2CCN(S(C)(=O)=O)CC2)cc2ccccc21", "properties": {"plogp": {"source": -2.33, "target": -0.6, "change": 1.73}, "qed": {"source": 0.5, "target": 0.68, "change": 0.18}, "drd2": {"source": 0.06, "target": 0.37, "change": 0.31}, "bbbp": {"source": 0.56, "target": 0.9... | bbbp+plogp+qed | CC(C)n1c(=O)c(C(=O)NC2CC3CCC(C2)N3CC(O)CN2CCN(S(C)(=O)=O)CC2)cc2ccccc21 | CC(C)n1c(=O)c(C(=O)NC2CC3CCC(C2)N3CCCN2CCOCC2)cc2ccccc21 | {
"plogp": {
"source": -2.33,
"target": -0.6,
"change": 1.73
},
"qed": {
"source": 0.5,
"target": 0.68,
"change": 0.18
},
"drd2": {
"source": 0.06,
"target": 0.37,
"change": 0.31
},
"bbbp": {
"source": 0.56,
"target": 0.91,
"change": 0.35
},
"mutagenicit... | 4 | train | seen | CC(C)n1c(=O)c(C(=O)NC2CC3CCC(C2)N3CCCN2CCOCC2)cc2ccccc21 | bbbp+plogp+qed |
mumoinstruct:train:50e7d553ef1df5e0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+]1C2CCC1CN(Cc1cc(C(=O)NN)co1)CC2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> CC1CCN(C(=O)c2coc(CN3CCC4CCC(C3)[NH+]4C)c2)CC1 </SMILES> | {"source_smiles": "C[NH+]1C2CCC1CN(Cc1cc(C(=O)NN)co1)CC2", "properties": {"plogp": {"source": -8.53, "target": -6.51, "change": 2.02}, "qed": {"source": 0.38, "target": 0.9, "change": 0.52}, "drd2": {"source": 0.02, "target": 0.06, "change": 0.04}, "bbbp": {"source": 0.37, "target": 0.63, "change": 0.26}, "mutagenicity... | bbbp+plogp+qed | C[NH+]1C2CCC1CN(Cc1cc(C(=O)NN)co1)CC2 | CC1CCN(C(=O)c2coc(CN3CCC4CCC(C3)[NH+]4C)c2)CC1 | {
"plogp": {
"source": -8.53,
"target": -6.51,
"change": 2.02
},
"qed": {
"source": 0.38,
"target": 0.9,
"change": 0.52
},
"drd2": {
"source": 0.02,
"target": 0.06,
"change": 0.04
},
"bbbp": {
"source": 0.37,
"target": 0.63,
"change": 0.26
},
"mutagenici... | 1 | train | seen | CC1CCN(C(=O)c2coc(CN3CCC4CCC(C3)[NH+]4C)c2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:fd1eb05454c28e75 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(N4CC(C)OC(C)C4)n3)C2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> CC(=O)NC(C)c1ccc(OC2CCN(c3cccc(C4CC4)n3)C2)cc1 </SMILES> | {"source_smiles": "CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(N4CC(C)OC(C)C4)n3)C2)cc1", "properties": {"plogp": {"source": -0.21, "target": 1.09, "change": 1.3}, "qed": {"source": 0.74, "target": 0.85, "change": 0.11}, "drd2": {"source": 0.02, "target": 0.0, "change": -0.02}, "bbbp": {"source": 0.51, "target": 0.93, "change": 0.4... | bbbp+plogp+qed | CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(N4CC(C)OC(C)C4)n3)C2)cc1 | CC(=O)NC(C)c1ccc(OC2CCN(c3cccc(C4CC4)n3)C2)cc1 | {
"plogp": {
"source": -0.21,
"target": 1.09,
"change": 1.3
},
"qed": {
"source": 0.74,
"target": 0.85,
"change": 0.11
},
"drd2": {
"source": 0.02,
"target": 0,
"change": -0.02
},
"bbbp": {
"source": 0.51,
"target": 0.93,
"change": 0.42
},
"mutagenicity"... | 2 | train | seen | CC(=O)NC(C)c1ccc(OC2CCN(c3cccc(C4CC4)n3)C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:fa1f2965d45d529f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(N)C(N)C3)c(F)c21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(CO)CC3)c(F)c21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(N)C(N)C3)c(F)c21", "properties": {"plogp": {"source": -1.82, "target": 0.54, "change": 2.36}, "qed": {"source": 0.74, "target": 0.87, "change": 0.13}, "drd2": {"source": 0.02, "target": 0.0, "change": -0.02}, "bbbp": {"source": 0.26, "target": 0.47, "change": 0.21}, "... | bbbp+plogp+qed | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(N)C(N)C3)c(F)c21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(CO)CC3)c(F)c21 | {
"plogp": {
"source": -1.82,
"target": 0.54,
"change": 2.36
},
"qed": {
"source": 0.74,
"target": 0.87,
"change": 0.13
},
"drd2": {
"source": 0.02,
"target": 0,
"change": -0.02
},
"bbbp": {
"source": 0.26,
"target": 0.47,
"change": 0.21
},
"mutagenicity... | 5 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(CO)CC3)c(F)c21 | bbbp+plogp+qed |
mumoinstruct:train:0d9e9e57268d1941 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)C1CCC(NC(=O)NCc2ccc(COc3ccccc3)cc2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> O=C(NCc1ccc(COc2ccccc2)cc1)NC1CCCC1 </SMILES> | {"source_smiles": "C[NH+](C)C1CCC(NC(=O)NCc2ccc(COc3ccccc3)cc2)C1", "properties": {"plogp": {"source": -0.49, "target": 2.86, "change": 3.35}, "qed": {"source": 0.7, "target": 0.84, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.57, "target": 0.95, "change": 0.38}, "mutagen... | bbbp+plogp+qed | C[NH+](C)C1CCC(NC(=O)NCc2ccc(COc3ccccc3)cc2)C1 | O=C(NCc1ccc(COc2ccccc2)cc1)NC1CCCC1 | {
"plogp": {
"source": -0.49,
"target": 2.86,
"change": 3.35
},
"qed": {
"source": 0.7,
"target": 0.84,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.57,
"target": 0.95,
"change": 0.38
},
"mutagenicity": {
... | 2 | train | seen | O=C(NCc1ccc(COc2ccccc2)cc1)NC1CCCC1 | bbbp+plogp+qed |
mumoinstruct:train:f147678c382fe0ca | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCC1CN2CCCCC2CO1)NCC1C[NH+]2CCN1CC2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> CC(C)NC(=O)NCC1CN2CCCCC2CO1 </SMILES> | {"source_smiles": "O=C(NCC1CN2CCCCC2CO1)NCC1C[NH+]2CCN1CC2", "properties": {"plogp": {"source": -5.67, "target": -0.99, "change": 4.68}, "qed": {"source": 0.56, "target": 0.79, "change": 0.23}, "drd2": {"source": 0.03, "target": 0.01, "change": -0.02}, "bbbp": {"source": 0.49, "target": 0.98, "change": 0.49}, "mutageni... | bbbp+plogp+qed | O=C(NCC1CN2CCCCC2CO1)NCC1C[NH+]2CCN1CC2 | CC(C)NC(=O)NCC1CN2CCCCC2CO1 | {
"plogp": {
"source": -5.67,
"target": -0.99,
"change": 4.68
},
"qed": {
"source": 0.56,
"target": 0.79,
"change": 0.23
},
"drd2": {
"source": 0.03,
"target": 0.01,
"change": -0.02
},
"bbbp": {
"source": 0.49,
"target": 0.98,
"change": 0.49
},
"mutageni... | 4 | train | seen | CC(C)NC(=O)NCC1CN2CCCCC2CO1 | bbbp+plogp+qed |
mumoinstruct:train:1d1388abec888ba2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(CNC(=O)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)C[NH+](C)C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> CN(C)CCNC(=O)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 </SMILES> | {"source_smiles": "CC(CNC(=O)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)C[NH+](C)C", "properties": {"plogp": {"source": -1.0, "target": 1.03, "change": 2.03}, "qed": {"source": 0.71, "target": 0.82, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.51, "target": 0.94, "change": 0.43}, ... | bbbp+plogp+qed | CC(CNC(=O)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)C[NH+](C)C | CN(C)CCNC(=O)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 | {
"plogp": {
"source": -1,
"target": 1.03,
"change": 2.03
},
"qed": {
"source": 0.71,
"target": 0.82,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.51,
"target": 0.94,
"change": 0.43
},
"mutagenicity": {
"... | 0 | train | seen | CN(C)CCNC(=O)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:a9106190de9917fb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1C(=O)COC(C(=O)NCCC[NH+](C)C)C1c1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> C=CCNC(=O)C1OCC(=O)N(C)C1c1ccccc1 </SMILES> | {"source_smiles": "CN1C(=O)COC(C(=O)NCCC[NH+](C)C)C1c1ccccc1", "properties": {"plogp": {"source": -3.26, "target": -1.2, "change": 2.06}, "qed": {"source": 0.68, "target": 0.83, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.45, "target": 0.98, "change": 0.53}, "mutagenicit... | bbbp+plogp+qed | CN1C(=O)COC(C(=O)NCCC[NH+](C)C)C1c1ccccc1 | C=CCNC(=O)C1OCC(=O)N(C)C1c1ccccc1 | {
"plogp": {
"source": -3.26,
"target": -1.2,
"change": 2.06
},
"qed": {
"source": 0.68,
"target": 0.83,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.45,
"target": 0.98,
"change": 0.53
},
"mutagenicity": {
... | 4 | train | seen | C=CCNC(=O)C1OCC(=O)N(C)C1c1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:448192160cf7e9fe | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCN1CCN(c2ccc(N3CC(CNC(C)=O)OC3=O)cc2F)S1(=O)=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CC(=O)NCC1CN(c2ccc(-n3ccc(C)n3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CCN1CCN(c2ccc(N3CC(CNC(C)=O)OC3=O)cc2F)S1(=O)=O", "properties": {"plogp": {"source": -1.51, "target": -0.17, "change": 1.34}, "qed": {"source": 0.78, "target": 0.93, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.65, "target": 0.89, "change": 0.24}, "muta... | bbbp+plogp+qed | CCN1CCN(c2ccc(N3CC(CNC(C)=O)OC3=O)cc2F)S1(=O)=O | CC(=O)NCC1CN(c2ccc(-n3ccc(C)n3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.51,
"target": -0.17,
"change": 1.34
},
"qed": {
"source": 0.78,
"target": 0.93,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.65,
"target": 0.89,
"change": 0.24
},
"mutagenicity": {
... | 4 | train | seen | CC(=O)NCC1CN(c2ccc(-n3ccc(C)n3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.