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:8112614196ac90fd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(N)c(S(=O)(=O)NCC(=O)[O-])cc1Cl </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> CCNS(=O)(=O)c1cc(Cl)c(C)cc1N </SMILES> | {"source_smiles": "Cc1cc(N)c(S(=O)(=O)NCC(=O)[O-])cc1Cl", "properties": {"plogp": {"source": -1.8, "target": 0.52, "change": 2.32}, "qed": {"source": 0.7, "target": 0.8, "change": 0.1}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.49, "target": 0.9, "change": 0.41}, "mutagenicity": {"sour... | bbbp+plogp+qed | Cc1cc(N)c(S(=O)(=O)NCC(=O)[O-])cc1Cl | CCNS(=O)(=O)c1cc(Cl)c(C)cc1N | {
"plogp": {
"source": -1.8,
"target": 0.52,
"change": 2.32
},
"qed": {
"source": 0.7,
"target": 0.8,
"change": 0.1
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.49,
"target": 0.9,
"change": 0.41
},
"mutagenicity": {
"so... | 5 | train | seen | CCNS(=O)(=O)c1cc(Cl)c(C)cc1N | bbbp+plogp+qed |
mumoinstruct:train:5125cda236721cc1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN=C(N)N </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C </SMILES> | {"source_smiles": "Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN=C(N)N", "properties": {"plogp": {"source": -1.33, "target": 0.32, "change": 1.65}, "qed": {"source": 0.44, "target": 0.9, "change": 0.46}, "drd2": {"source": 0.03, "target": 0.24, "change": 0.21}, "bbbp": {"source": 0.29, "target": 0.82, "change": 0.53}, "mut... | bbbp+plogp+qed | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN=C(N)N | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C | {
"plogp": {
"source": -1.33,
"target": 0.32,
"change": 1.65
},
"qed": {
"source": 0.44,
"target": 0.9,
"change": 0.46
},
"drd2": {
"source": 0.03,
"target": 0.24,
"change": 0.21
},
"bbbp": {
"source": 0.29,
"target": 0.82,
"change": 0.53
},
"mutagenicit... | 5 | train | seen | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C | bbbp+plogp+qed |
mumoinstruct:train:7702ff2f083a08d9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+]1CCN(c2ccccc2C[NH2+]C2CCCN(c3cnn(C)c3)C2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CC1CCCN(c2ccccc2C[NH2+]C2CCCN(c3cnn(C)c3)C2)C1 </SMILES> | {"source_smiles": "CC[NH+]1CCN(c2ccccc2C[NH2+]C2CCCN(c3cnn(C)c3)C2)CC1", "properties": {"plogp": {"source": -3.51, "target": -0.95, "change": 2.56}, "qed": {"source": 0.73, "target": 0.88, "change": 0.15}, "drd2": {"source": 0.06, "target": 0.09, "change": 0.03}, "bbbp": {"source": 0.67, "target": 0.93, "change": 0.26}... | bbbp+plogp+qed | CC[NH+]1CCN(c2ccccc2C[NH2+]C2CCCN(c3cnn(C)c3)C2)CC1 | CC1CCCN(c2ccccc2C[NH2+]C2CCCN(c3cnn(C)c3)C2)C1 | {
"plogp": {
"source": -3.51,
"target": -0.95,
"change": 2.56
},
"qed": {
"source": 0.73,
"target": 0.88,
"change": 0.15
},
"drd2": {
"source": 0.06,
"target": 0.09,
"change": 0.03
},
"bbbp": {
"source": 0.67,
"target": 0.93,
"change": 0.26
},
"mutagenic... | 4 | train | seen | CC1CCCN(c2ccccc2C[NH2+]C2CCCN(c3cnn(C)c3)C2)C1 | 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(c3ccc(C4CC4)cn3)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": 1.17, "change": 1.38}, "qed": {"source": 0.74, "target": 0.85, "change": 0.11}, "drd2": {"source": 0.02, "target": 0.01, "change": -0.01}, "bbbp": {"source": 0.51, "target": 0.92, "change": 0... | bbbp+plogp+qed | CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(N4CC(C)OC(C)C4)n3)C2)cc1 | CC(=O)NC(C)c1ccc(OC2CCN(c3ccc(C4CC4)cn3)C2)cc1 | {
"plogp": {
"source": -0.21,
"target": 1.17,
"change": 1.38
},
"qed": {
"source": 0.74,
"target": 0.85,
"change": 0.11
},
"drd2": {
"source": 0.02,
"target": 0.01,
"change": -0.01
},
"bbbp": {
"source": 0.51,
"target": 0.92,
"change": 0.41
},
"mutagenic... | 2 | train | seen | CC(=O)NC(C)c1ccc(OC2CCN(c3ccc(C4CC4)cn3)C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:5c323bcd664ba0d1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC12CCC3c4ccc(=N)c(O)cc4CCC3C1CCC2O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should... | <SMILES> CCC(=O)c1cc2c(cc1O)CCC1C2CCC2(C)C(O)CCC12 </SMILES> | {"source_smiles": "CC12CCC3c4ccc(=N)c(O)cc4CCC3C1CCC2O", "properties": {"plogp": {"source": -4.06, "target": 0.48, "change": 4.54}, "qed": {"source": 0.69, "target": 0.8, "change": 0.11}, "drd2": {"source": 0.26, "target": 0.06, "change": -0.2}, "bbbp": {"source": 0.46, "target": 0.66, "change": 0.2}, "mutagenicity": {... | bbbp+plogp+qed | CC12CCC3c4ccc(=N)c(O)cc4CCC3C1CCC2O | CCC(=O)c1cc2c(cc1O)CCC1C2CCC2(C)C(O)CCC12 | {
"plogp": {
"source": -4.06,
"target": 0.48,
"change": 4.54
},
"qed": {
"source": 0.69,
"target": 0.8,
"change": 0.11
},
"drd2": {
"source": 0.26,
"target": 0.06,
"change": -0.2
},
"bbbp": {
"source": 0.46,
"target": 0.66,
"change": 0.2
},
"mutagenicity... | 0 | train | seen | CCC(=O)c1cc2c(cc1O)CCC1C2CCC2(C)C(O)CCC12 | bbbp+plogp+qed |
mumoinstruct:train:eea1ab665a6f1cce | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(NC(=O)c2ccc(SCC(=O)[O-])c([N+](=O)[O-])c2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> Cc1ccc(NC(=O)c2ccc(Br)c([N+](=O)[O-])c2)cc1 </SMILES> | {"source_smiles": "Cc1ccc(NC(=O)c2ccc(SCC(=O)[O-])c([N+](=O)[O-])c2)cc1", "properties": {"plogp": {"source": 0.7, "target": 2.79, "change": 2.09}, "qed": {"source": 0.49, "target": 0.68, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.45, "target": 0.92, "change": 0.47}, "mu... | bbbp+plogp+qed | Cc1ccc(NC(=O)c2ccc(SCC(=O)[O-])c([N+](=O)[O-])c2)cc1 | Cc1ccc(NC(=O)c2ccc(Br)c([N+](=O)[O-])c2)cc1 | {
"plogp": {
"source": 0.7,
"target": 2.79,
"change": 2.09
},
"qed": {
"source": 0.49,
"target": 0.68,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.45,
"target": 0.92,
"change": 0.47
},
"mutagenicity": {
... | 4 | train | seen | Cc1ccc(NC(=O)c2ccc(Br)c([N+](=O)[O-])c2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:dae2d723e6f5bcf9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)CC1CCN(C(C[NH3+])CC(=O)NC(C)(C)C)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CC(C)(C)NC(=O)CC(C[NH3+])N1CCC(C(C)(C)C)CC1 </SMILES> | {"source_smiles": "C[NH+](C)CC1CCN(C(C[NH3+])CC(=O)NC(C)(C)C)CC1", "properties": {"plogp": {"source": -4.07, "target": -0.96, "change": 3.11}, "qed": {"source": 0.57, "target": 0.83, "change": 0.26}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.51, "target": 0.9, "change": 0.39}, "mutag... | bbbp+plogp+qed | C[NH+](C)CC1CCN(C(C[NH3+])CC(=O)NC(C)(C)C)CC1 | CC(C)(C)NC(=O)CC(C[NH3+])N1CCC(C(C)(C)C)CC1 | {
"plogp": {
"source": -4.07,
"target": -0.96,
"change": 3.11
},
"qed": {
"source": 0.57,
"target": 0.83,
"change": 0.26
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.51,
"target": 0.9,
"change": 0.39
},
"mutagenicity"... | 5 | train | seen | CC(C)(C)NC(=O)CC(C[NH3+])N1CCC(C(C)(C)C)CC1 | bbbp+plogp+qed |
mumoinstruct:train:f9817b71dbf2c94b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCN1c2ncccc2C(=O)Nc2c(CO)cc(O)nc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> CCc1ccnc2c1NC(=O)c1cccnc1N2CC </SMILES> | {"source_smiles": "CCN1c2ncccc2C(=O)Nc2c(CO)cc(O)nc21", "properties": {"plogp": {"source": -4.02, "target": -2.58, "change": 1.44}, "qed": {"source": 0.77, "target": 0.91, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.34, "target": 0.96, "change": 0.62}, "mutagenicity": {"... | bbbp+plogp+qed | CCN1c2ncccc2C(=O)Nc2c(CO)cc(O)nc21 | CCc1ccnc2c1NC(=O)c1cccnc1N2CC | {
"plogp": {
"source": -4.02,
"target": -2.58,
"change": 1.44
},
"qed": {
"source": 0.77,
"target": 0.91,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.34,
"target": 0.96,
"change": 0.62
},
"mutagenicity": {
... | 4 | train | seen | CCc1ccnc2c1NC(=O)c1cccnc1N2CC | bbbp+plogp+qed |
mumoinstruct:train:0104706c076d4c25 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+](CC)CC(C)NC(=O)C1Cc2[nH+]c[nH]c2CN1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> CC(Cc1ccco1)NC(=O)C1Cc2[nH+]c[nH]c2CN1 </SMILES> | {"source_smiles": "CC[NH+](CC)CC(C)NC(=O)C1Cc2[nH+]c[nH]c2CN1", "properties": {"plogp": {"source": -5.89, "target": -3.12, "change": 2.77}, "qed": {"source": 0.5, "target": 0.74, "change": 0.24}, "drd2": {"source": 0.02, "target": 0.07, "change": 0.05}, "bbbp": {"source": 0.13, "target": 0.43, "change": 0.3}, "mutageni... | bbbp+plogp+qed | CC[NH+](CC)CC(C)NC(=O)C1Cc2[nH+]c[nH]c2CN1 | CC(Cc1ccco1)NC(=O)C1Cc2[nH+]c[nH]c2CN1 | {
"plogp": {
"source": -5.89,
"target": -3.12,
"change": 2.77
},
"qed": {
"source": 0.5,
"target": 0.74,
"change": 0.24
},
"drd2": {
"source": 0.02,
"target": 0.07,
"change": 0.05
},
"bbbp": {
"source": 0.13,
"target": 0.43,
"change": 0.3
},
"mutagenicit... | 1 | train | seen | CC(Cc1ccco1)NC(=O)C1Cc2[nH+]c[nH]c2CN1 | bbbp+plogp+qed |
mumoinstruct:train:de1272e4064ceb6e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCC(=CC(C)O)CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CC(=O)NCC1CN(c2ccc(N3Cc4ccccc4C3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCC(=CC(C)O)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -0.62, "target": 0.69, "change": 1.31}, "qed": {"source": 0.75, "target": 0.9, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.59, "target": 0.89, "change": 0.3}, "mut... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCC(=CC(C)O)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3Cc4ccccc4C3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -0.62,
"target": 0.69,
"change": 1.31
},
"qed": {
"source": 0.75,
"target": 0.9,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.59,
"target": 0.89,
"change": 0.3
},
"mutagenicity": {
... | 0 | train | seen | CC(=O)NCC1CN(c2ccc(N3Cc4ccccc4C3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:5dbccc4d29cce6a6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> O=S(=O)(Nc1ccccc1)c1ccc(Br)cc1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1", "properties": {"plogp": {"source": 1.31, "target": 2.62, "change": 1.31}, "qed": {"source": 0.83, "target": 0.95, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.42, "target": 0.8, "change": 0.38}, "mutagenicity... | bbbp+plogp+qed | NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1 | O=S(=O)(Nc1ccccc1)c1ccc(Br)cc1 | {
"plogp": {
"source": 1.31,
"target": 2.62,
"change": 1.31
},
"qed": {
"source": 0.83,
"target": 0.95,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.42,
"target": 0.8,
"change": 0.38
},
"mutagenicity": {
... | 0 | train | seen | O=S(=O)(Nc1ccccc1)c1ccc(Br)cc1 | bbbp+plogp+qed |
mumoinstruct:train:0480800d0858ae24 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OCCN1CCN(CC(O)COc2ccc(-c3ccccc3)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> CC1CCN(CC(O)COc2ccc(-c3ccccc3)cc2)CC1 </SMILES> | {"source_smiles": "OCCN1CCN(CC(O)COc2ccc(-c3ccccc3)cc2)CC1", "properties": {"plogp": {"source": 0.5, "target": 2.09, "change": 1.59}, "qed": {"source": 0.75, "target": 0.88, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.67, "target": 0.92, "change": 0.25}, "mutagenicity"... | bbbp+plogp+qed | OCCN1CCN(CC(O)COc2ccc(-c3ccccc3)cc2)CC1 | CC1CCN(CC(O)COc2ccc(-c3ccccc3)cc2)CC1 | {
"plogp": {
"source": 0.5,
"target": 2.09,
"change": 1.59
},
"qed": {
"source": 0.75,
"target": 0.88,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.67,
"target": 0.92,
"change": 0.25
},
"mutagenicity": ... | 1 | train | seen | CC1CCN(CC(O)COc2ccc(-c3ccccc3)cc2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:99d05d1a0e839612 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CN(CCC(=O)NCC(=O)O)CCC1(C)c1cccc(O)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> CC1CN(Cc2ccccc2)CCC1(C)c1cccc(O)c1 </SMILES> | {"source_smiles": "CC1CN(CCC(=O)NCC(=O)O)CCC1(C)c1cccc(O)c1", "properties": {"plogp": {"source": -0.51, "target": 1.71, "change": 2.22}, "qed": {"source": 0.73, "target": 0.92, "change": 0.19}, "drd2": {"source": 0.07, "target": 0.43, "change": 0.36}, "bbbp": {"source": 0.71, "target": 0.97, "change": 0.26}, "mutagenic... | bbbp+plogp+qed | CC1CN(CCC(=O)NCC(=O)O)CCC1(C)c1cccc(O)c1 | CC1CN(Cc2ccccc2)CCC1(C)c1cccc(O)c1 | {
"plogp": {
"source": -0.51,
"target": 1.71,
"change": 2.22
},
"qed": {
"source": 0.73,
"target": 0.92,
"change": 0.19
},
"drd2": {
"source": 0.07,
"target": 0.43,
"change": 0.36
},
"bbbp": {
"source": 0.71,
"target": 0.97,
"change": 0.26
},
"mutagenici... | 5 | train | seen | CC1CN(Cc2ccccc2)CCC1(C)c1cccc(O)c1 | bbbp+plogp+qed |
mumoinstruct:train:b2c61da8f384642f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(Oc1cccc(Cl)c1)C(=O)NNC(=O)C[NH+](C)C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> CCNC(=O)C(C)Oc1cccc(Cl)c1 </SMILES> | {"source_smiles": "CC(Oc1cccc(Cl)c1)C(=O)NNC(=O)C[NH+](C)C", "properties": {"plogp": {"source": -2.43, "target": 1.08, "change": 3.51}, "qed": {"source": 0.64, "target": 0.86, "change": 0.22}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.4, "target": 0.96, "change": 0.56}, "mutagenicity":... | bbbp+plogp+qed | CC(Oc1cccc(Cl)c1)C(=O)NNC(=O)C[NH+](C)C | CCNC(=O)C(C)Oc1cccc(Cl)c1 | {
"plogp": {
"source": -2.43,
"target": 1.08,
"change": 3.51
},
"qed": {
"source": 0.64,
"target": 0.86,
"change": 0.22
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.4,
"target": 0.96,
"change": 0.56
},
"mutagenicity": {
... | 1 | train | seen | CCNC(=O)C(C)Oc1cccc(Cl)c1 | bbbp+plogp+qed |
mumoinstruct:train:b440b869c6090288 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+](CC)CCNC(=O)NC(C)c1c(F)cccc1Cl </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> CNC(=O)NC(C)c1c(F)cccc1Cl </SMILES> | {"source_smiles": "CC[NH+](CC)CCNC(=O)NC(C)c1c(F)cccc1Cl", "properties": {"plogp": {"source": -1.26, "target": 0.71, "change": 1.97}, "qed": {"source": 0.71, "target": 0.81, "change": 0.1}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.58, "target": 0.98, "change": 0.4}, "mutagenicity": {"... | bbbp+plogp+qed | CC[NH+](CC)CCNC(=O)NC(C)c1c(F)cccc1Cl | CNC(=O)NC(C)c1c(F)cccc1Cl | {
"plogp": {
"source": -1.26,
"target": 0.71,
"change": 1.97
},
"qed": {
"source": 0.71,
"target": 0.81,
"change": 0.1
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.58,
"target": 0.98,
"change": 0.4
},
"mutagenicity": {
... | 1 | train | seen | CNC(=O)NC(C)c1c(F)cccc1Cl | bbbp+plogp+qed |
mumoinstruct:train:9ac282fb755e14ae | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC[NH+]1CCc2nc(NC(=O)c3ccc(S(=O)(=O)N4CC(C)CC(C)C4)cc3)sc2C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> CC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nc4c(s3)CCC4)cc2)C1 </SMILES> | {"source_smiles": "CCC[NH+]1CCc2nc(NC(=O)c3ccc(S(=O)(=O)N4CC(C)CC(C)C4)cc3)sc2C1", "properties": {"plogp": {"source": -1.27, "target": 0.97, "change": 2.24}, "qed": {"source": 0.67, "target": 0.82, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.56, "target": 0.95, "change":... | bbbp+plogp+qed | CCC[NH+]1CCc2nc(NC(=O)c3ccc(S(=O)(=O)N4CC(C)CC(C)C4)cc3)sc2C1 | CC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nc4c(s3)CCC4)cc2)C1 | {
"plogp": {
"source": -1.27,
"target": 0.97,
"change": 2.24
},
"qed": {
"source": 0.67,
"target": 0.82,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.56,
"target": 0.95,
"change": 0.39
},
"mutagenicity": {
... | 2 | train | seen | CC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nc4c(s3)CCC4)cc2)C1 | bbbp+plogp+qed |
mumoinstruct:train:3786d23a56019e15 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(OC)c(OC)cc1C[NH+]1CCCC1CO </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> COc1cc(OC)c(OC)cc1C[NH+]1CCCC(C)C1C </SMILES> | {"source_smiles": "COc1cc(OC)c(OC)cc1C[NH+]1CCCC1CO", "properties": {"plogp": {"source": -2.75, "target": -1.61, "change": 1.14}, "qed": {"source": 0.79, "target": 0.9, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.26, "target": 0.76, "change": 0.5}, "mutagenicity": {"so... | bbbp+plogp+qed | COc1cc(OC)c(OC)cc1C[NH+]1CCCC1CO | COc1cc(OC)c(OC)cc1C[NH+]1CCCC(C)C1C | {
"plogp": {
"source": -2.75,
"target": -1.61,
"change": 1.14
},
"qed": {
"source": 0.79,
"target": 0.9,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.26,
"target": 0.76,
"change": 0.5
},
"mutagenicity":... | 5 | train | seen | COc1cc(OC)c(OC)cc1C[NH+]1CCCC(C)C1C | bbbp+plogp+qed |
mumoinstruct:train:7406349455714f82 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(C2CCCCCN2C(=O)CC(NC(C)=O)c2ccccc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CC(=O)NC(CC(=O)N1CCCC1c1cnn(C)c1)c1ccccc1 </SMILES> | {"source_smiles": "COc1ccc(C2CCCCCN2C(=O)CC(NC(C)=O)c2ccccc2)cc1", "properties": {"plogp": {"source": -1.59, "target": 0.15, "change": 1.74}, "qed": {"source": 0.79, "target": 0.91, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.66, "target": 0.88, "change": 0.22}, "mutagen... | bbbp+plogp+qed | COc1ccc(C2CCCCCN2C(=O)CC(NC(C)=O)c2ccccc2)cc1 | CC(=O)NC(CC(=O)N1CCCC1c1cnn(C)c1)c1ccccc1 | {
"plogp": {
"source": -1.59,
"target": 0.15,
"change": 1.74
},
"qed": {
"source": 0.79,
"target": 0.91,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.66,
"target": 0.88,
"change": 0.22
},
"mutagenicity": {
... | 5 | train | seen | CC(=O)NC(CC(=O)N1CCCC1c1cnn(C)c1)c1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:4c7f4ad297827fb8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+]1CCN(c2ccccc2NC(=O)CSc2nncn2C)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> Cn1cnnc1SCC(=O)Nc1ccccc1F </SMILES> | {"source_smiles": "CC[NH+]1CCN(c2ccccc2NC(=O)CSc2nncn2C)CC1", "properties": {"plogp": {"source": -1.65, "target": 0.96, "change": 2.61}, "qed": {"source": 0.72, "target": 0.86, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.39, "target": 0.97, "change": 0.58}, "mutagenicity... | bbbp+plogp+qed | CC[NH+]1CCN(c2ccccc2NC(=O)CSc2nncn2C)CC1 | Cn1cnnc1SCC(=O)Nc1ccccc1F | {
"plogp": {
"source": -1.65,
"target": 0.96,
"change": 2.61
},
"qed": {
"source": 0.72,
"target": 0.86,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.39,
"target": 0.97,
"change": 0.58
},
"mutagenicity": {
... | 1 | train | seen | Cn1cnnc1SCC(=O)Nc1ccccc1F | bbbp+plogp+qed |
mumoinstruct:train:1b43b6c183239bc7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COCCN1CC(C(=O)NC2CC[NH+](CC3CCCC3)C2)CC1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> COCCN1CC(C(=O)NCC2CCCCC2)CC1=O </SMILES> | {"source_smiles": "COCCN1CC(C(=O)NC2CC[NH+](CC3CCCC3)C2)CC1=O", "properties": {"plogp": {"source": -3.55, "target": -0.17, "change": 3.38}, "qed": {"source": 0.65, "target": 0.8, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.44, "target": 0.99, "change": 0.55}, "mutagenici... | bbbp+plogp+qed | COCCN1CC(C(=O)NC2CC[NH+](CC3CCCC3)C2)CC1=O | COCCN1CC(C(=O)NCC2CCCCC2)CC1=O | {
"plogp": {
"source": -3.55,
"target": -0.17,
"change": 3.38
},
"qed": {
"source": 0.65,
"target": 0.8,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.44,
"target": 0.99,
"change": 0.55
},
"mutagenicity": {
... | 4 | train | seen | COCCN1CC(C(=O)NCC2CCCCC2)CC1=O | bbbp+plogp+qed |
mumoinstruct:train:3e4b5f3b87d99ea5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1C[NH2+]CC(CC(=O)[O-])C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only con... | <SMILES> CCOC(=O)CC1C[NH2+]CC(C)C1 </SMILES> | {"source_smiles": "CC1C[NH2+]CC(CC(=O)[O-])C1", "properties": {"plogp": {"source": -5.98, "target": -3.2, "change": 2.78}, "qed": {"source": 0.52, "target": 0.64, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.56, "target": 0.88, "change": 0.32}, "mutagenicity": {"source": ... | bbbp+plogp+qed | CC1C[NH2+]CC(CC(=O)[O-])C1 | CCOC(=O)CC1C[NH2+]CC(C)C1 | {
"plogp": {
"source": -5.98,
"target": -3.2,
"change": 2.78
},
"qed": {
"source": 0.52,
"target": 0.64,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.56,
"target": 0.88,
"change": 0.32
},
"mutagenicity": {
... | 0 | train | seen | CCOC(=O)CC1C[NH2+]CC(C)C1 | bbbp+plogp+qed |
mumoinstruct:train:37ae205b41b95ffd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOC(=O)C1CCCN(C(=O)C(C)[NH+]2CCCC(O)C2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> CCOC(=O)C1CCCN(C(=O)C(C)C2CCCC(O)C2)C1 </SMILES> | {"source_smiles": "CCOC(=O)C1CCCN(C(=O)C(C)[NH+]2CCCC(O)C2)C1", "properties": {"plogp": {"source": -3.87, "target": -0.73, "change": 3.14}, "qed": {"source": 0.67, "target": 0.81, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.23, "target": 0.96, "change": 0.73}, "mutagenic... | bbbp+plogp+qed | CCOC(=O)C1CCCN(C(=O)C(C)[NH+]2CCCC(O)C2)C1 | CCOC(=O)C1CCCN(C(=O)C(C)C2CCCC(O)C2)C1 | {
"plogp": {
"source": -3.87,
"target": -0.73,
"change": 3.14
},
"qed": {
"source": 0.67,
"target": 0.81,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.23,
"target": 0.96,
"change": 0.73
},
"mutagenicity": {
... | 4 | train | seen | CCOC(=O)C1CCCN(C(=O)C(C)C2CCCC(O)C2)C1 | bbbp+plogp+qed |
mumoinstruct:train:0de2bb3a0a0d293b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(COc1ccc(OCCNCC(O)COc2ccccc2)cc1)NCCCO </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> OC(CNCCOc1ccc(F)cc1)COc1ccccc1 </SMILES> | {"source_smiles": "O=C(COc1ccc(OCCNCC(O)COc2ccccc2)cc1)NCCCO", "properties": {"plogp": {"source": -0.23, "target": 1.03, "change": 1.26}, "qed": {"source": 0.32, "target": 0.7, "change": 0.38}, "drd2": {"source": 0.13, "target": 0.85, "change": 0.72}, "bbbp": {"source": 0.25, "target": 0.8, "change": 0.55}, "mutagenici... | bbbp+plogp+qed | O=C(COc1ccc(OCCNCC(O)COc2ccccc2)cc1)NCCCO | OC(CNCCOc1ccc(F)cc1)COc1ccccc1 | {
"plogp": {
"source": -0.23,
"target": 1.03,
"change": 1.26
},
"qed": {
"source": 0.32,
"target": 0.7,
"change": 0.38
},
"drd2": {
"source": 0.13,
"target": 0.85,
"change": 0.72
},
"bbbp": {
"source": 0.25,
"target": 0.8,
"change": 0.55
},
"mutagenicity... | 1 | train | seen | OC(CNCCOc1ccc(F)cc1)COc1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:91ed4e6aeb66f457 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(S(=O)(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> Cc1ccc(CCNS(=O)(=O)c2ccc(C)cc2)cc1 </SMILES> | {"source_smiles": "Cc1ccc(S(=O)(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1", "properties": {"plogp": {"source": 0.77, "target": 2.2, "change": 1.43}, "qed": {"source": 0.81, "target": 0.92, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.48, "target": 0.77, "change": 0.29}, "mutagenic... | bbbp+plogp+qed | Cc1ccc(S(=O)(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1 | Cc1ccc(CCNS(=O)(=O)c2ccc(C)cc2)cc1 | {
"plogp": {
"source": 0.77,
"target": 2.2,
"change": 1.43
},
"qed": {
"source": 0.81,
"target": 0.92,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.48,
"target": 0.77,
"change": 0.29
},
"mutagenicity": ... | 1 | train | seen | Cc1ccc(CCNS(=O)(=O)c2ccc(C)cc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:5ebfd44f117e18b2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNC1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1=NOC </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> CON=C1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 </SMILES> | {"source_smiles": "CNC1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1=NOC", "properties": {"plogp": {"source": -1.54, "target": -0.21, "change": 1.33}, "qed": {"source": 0.73, "target": 0.84, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.35, "target": 0.59, "change": 0.24}, ... | bbbp+plogp+qed | CNC1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1=NOC | CON=C1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 | {
"plogp": {
"source": -1.54,
"target": -0.21,
"change": 1.33
},
"qed": {
"source": 0.73,
"target": 0.84,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.35,
"target": 0.59,
"change": 0.24
},
"mutagenicit... | 4 | train | seen | CON=C1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 | bbbp+plogp+qed |
mumoinstruct:train:4ff3e7780c9c674a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(NC2=C(NCCO)C(=O)c3ccccc3C2=O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> COc1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1 </SMILES> | {"source_smiles": "COc1ccc(NC2=C(NCCO)C(=O)c3ccccc3C2=O)cc1", "properties": {"plogp": {"source": 0.78, "target": 2.27, "change": 1.49}, "qed": {"source": 0.75, "target": 0.94, "change": 0.19}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.4, "target": 0.72, "change": 0.32}, "mutagenicit... | bbbp+plogp+qed | COc1ccc(NC2=C(NCCO)C(=O)c3ccccc3C2=O)cc1 | COc1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1 | {
"plogp": {
"source": 0.78,
"target": 2.27,
"change": 1.49
},
"qed": {
"source": 0.75,
"target": 0.94,
"change": 0.19
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.4,
"target": 0.72,
"change": 0.32
},
"mutagenicity":... | 0 | train | seen | COc1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1 | bbbp+plogp+qed |
mumoinstruct:train:41056686945ada6d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC(O)Cn1cc(C2=CCN(Cc3cc(O)nc(C)n3)CC2)cn1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> Cc1nc(O)cc(CN2CC=C(c3cnn(C(C)(C)C)c3)CC2)n1 </SMILES> | {"source_smiles": "CCC(O)Cn1cc(C2=CCN(Cc3cc(O)nc(C)n3)CC2)cn1", "properties": {"plogp": {"source": -0.81, "target": 0.36, "change": 1.17}, "qed": {"source": 0.83, "target": 0.94, "change": 0.11}, "drd2": {"source": 0.04, "target": 0.03, "change": -0.01}, "bbbp": {"source": 0.62, "target": 0.93, "change": 0.31}, "mutage... | bbbp+plogp+qed | CCC(O)Cn1cc(C2=CCN(Cc3cc(O)nc(C)n3)CC2)cn1 | Cc1nc(O)cc(CN2CC=C(c3cnn(C(C)(C)C)c3)CC2)n1 | {
"plogp": {
"source": -0.81,
"target": 0.36,
"change": 1.17
},
"qed": {
"source": 0.83,
"target": 0.94,
"change": 0.11
},
"drd2": {
"source": 0.04,
"target": 0.03,
"change": -0.01
},
"bbbp": {
"source": 0.62,
"target": 0.93,
"change": 0.31
},
"mutagenic... | 4 | train | seen | Cc1nc(O)cc(CN2CC=C(c3cnn(C(C)(C)C)c3)CC2)n1 | bbbp+plogp+qed |
mumoinstruct:train:e03a654387b9168d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Nc1ccc(S(=O)(=O)Nc2cccc(S(N)(=O)=O)c2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> Nc1ccc(NS(=O)(=O)c2ccccc2)cc1 </SMILES> | {"source_smiles": "Nc1ccc(S(=O)(=O)Nc2cccc(S(N)(=O)=O)c2)cc1", "properties": {"plogp": {"source": 0.35, "target": 1.72, "change": 1.37}, "qed": {"source": 0.71, "target": 0.82, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.31, "target": 0.64, "change": 0.33}, "mutagenicity... | bbbp+plogp+qed | Nc1ccc(S(=O)(=O)Nc2cccc(S(N)(=O)=O)c2)cc1 | Nc1ccc(NS(=O)(=O)c2ccccc2)cc1 | {
"plogp": {
"source": 0.35,
"target": 1.72,
"change": 1.37
},
"qed": {
"source": 0.71,
"target": 0.82,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.31,
"target": 0.64,
"change": 0.33
},
"mutagenicity": {
... | 4 | train | seen | Nc1ccc(NS(=O)(=O)c2ccccc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:d634a9fe85611e91 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C(=NC)NC#N)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and inc... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCN(C(=NC)NC#N)CC3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.33, "target": 1.15, "change": 1.48}, "qed": {"source": 0.18, "target": 0.57, "change": 0.39}, "drd2": {"source": 0.02, "target": 0.46, "change": 0.44}, "bbbp": {"source": 0.15, "target": 0.84, "c... | bbbp+plogp+qed | CCc1ncnc(-c2ccc(C(=O)N3CCN(C(=NC)NC#N)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.33,
"target": 1.15,
"change": 1.48
},
"qed": {
"source": 0.18,
"target": 0.57,
"change": 0.39
},
"drd2": {
"source": 0.02,
"target": 0.46,
"change": 0.44
},
"bbbp": {
"source": 0.15,
"target": 0.84,
"change": 0.69
},
"mutagenici... | 0 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+plogp+qed |
mumoinstruct:train:413f772003456b85 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1cc2ccccc2cn1 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -19.38, "change": 2.22}, "qed": {"source": 0.34, "target": 0.51, "change": 0.17}, "drd2": {"source": 0.06, "target": 0.72, "change": 0.66}, "bbbp": {"source": 0.52, "target": 0.82, "cha... | bbbp+plogp+qed | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1cc2ccccc2cn1 | {
"plogp": {
"source": -21.6,
"target": -19.38,
"change": 2.22
},
"qed": {
"source": 0.34,
"target": 0.51,
"change": 0.17
},
"drd2": {
"source": 0.06,
"target": 0.72,
"change": 0.66
},
"bbbp": {
"source": 0.52,
"target": 0.82,
"change": 0.3
},
"mutagenic... | 5 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1cc2ccccc2cn1 | bbbp+plogp+qed |
mumoinstruct:train:cafbc758a55bd0be | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl)NCc1ccco1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> O=C(COc1ccc(Cl)cc1Cl)NCc1ccco1 </SMILES> | {"source_smiles": "O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl)NCc1ccco1", "properties": {"plogp": {"source": 0.67, "target": 2.22, "change": 1.55}, "qed": {"source": 0.74, "target": 0.92, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.55, "target": 0.95, "change": 0.4}, "mutagenic... | bbbp+plogp+qed | O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl)NCc1ccco1 | O=C(COc1ccc(Cl)cc1Cl)NCc1ccco1 | {
"plogp": {
"source": 0.67,
"target": 2.22,
"change": 1.55
},
"qed": {
"source": 0.74,
"target": 0.92,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.55,
"target": 0.95,
"change": 0.4
},
"mutagenicity": {
... | 2 | train | seen | O=C(COc1ccc(Cl)cc1Cl)NCc1ccco1 | bbbp+plogp+qed |
mumoinstruct:train:0ba8b55d11ccfa1c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(S(=O)(=O)NC(=O)Nc2cccc(S(N)(=O)=O)c2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> Cc1ccc(S(=O)(=O)NC(=O)Nc2cc(C)cc(C)c2)cc1 </SMILES> | {"source_smiles": "Cc1ccc(S(=O)(=O)NC(=O)Nc2cccc(S(N)(=O)=O)c2)cc1", "properties": {"plogp": {"source": 0.61, "target": 2.07, "change": 1.46}, "qed": {"source": 0.74, "target": 0.91, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.42, "target": 0.71, "change": 0.29}, "mutage... | bbbp+plogp+qed | Cc1ccc(S(=O)(=O)NC(=O)Nc2cccc(S(N)(=O)=O)c2)cc1 | Cc1ccc(S(=O)(=O)NC(=O)Nc2cc(C)cc(C)c2)cc1 | {
"plogp": {
"source": 0.61,
"target": 2.07,
"change": 1.46
},
"qed": {
"source": 0.74,
"target": 0.91,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.42,
"target": 0.71,
"change": 0.29
},
"mutagenicity": {
... | 0 | train | seen | Cc1ccc(S(=O)(=O)NC(=O)Nc2cc(C)cc(C)c2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:4aba3c30a948074e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc(NC(=S)N2CCN(C(=O)C3CCCO3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> Cc1cccc(NC(=S)N2CCN(C(=O)C3CCCO3)CC2)c1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc(NC(=S)N2CCN(C(=O)C3CCCO3)CC2)cc1", "properties": {"plogp": {"source": -0.88, "target": 0.42, "change": 1.3}, "qed": {"source": 0.71, "target": 0.84, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.68, "target": 0.97, "change": 0.29}, "mutag... | bbbp+plogp+qed | NS(=O)(=O)c1ccc(NC(=S)N2CCN(C(=O)C3CCCO3)CC2)cc1 | Cc1cccc(NC(=S)N2CCN(C(=O)C3CCCO3)CC2)c1 | {
"plogp": {
"source": -0.88,
"target": 0.42,
"change": 1.3
},
"qed": {
"source": 0.71,
"target": 0.84,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.68,
"target": 0.97,
"change": 0.29
},
"mutagenicity": {
... | 0 | train | seen | Cc1cccc(NC(=S)N2CCN(C(=O)C3CCCO3)CC2)c1 | bbbp+plogp+qed |
mumoinstruct:train:ae5030724cd049bd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)CC1COc2cc(NCCO)ccc2S(=O)(=O)N1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should... | <SMILES> CC(C)CNc1ccc2c(c1)OCC(CC(C)C)NS2(=O)=O </SMILES> | {"source_smiles": "CC(C)CC1COc2cc(NCCO)ccc2S(=O)(=O)N1", "properties": {"plogp": {"source": -4.57, "target": -3.37, "change": 1.2}, "qed": {"source": 0.76, "target": 0.87, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.56, "target": 0.84, "change": 0.28}, "mutagenicity": {"... | bbbp+plogp+qed | CC(C)CC1COc2cc(NCCO)ccc2S(=O)(=O)N1 | CC(C)CNc1ccc2c(c1)OCC(CC(C)C)NS2(=O)=O | {
"plogp": {
"source": -4.57,
"target": -3.37,
"change": 1.2
},
"qed": {
"source": 0.76,
"target": 0.87,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.56,
"target": 0.84,
"change": 0.28
},
"mutagenicity": {
... | 0 | train | seen | CC(C)CNc1ccc2c(c1)OCC(CC(C)C)NS2(=O)=O | bbbp+plogp+qed |
mumoinstruct:train:b459ae2df5949161 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC([NH2+]C)c1ccn(CC[NH+](C)C)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> CCC([NH2+]C)c1ccn(CCC(C)(C)O)c1 </SMILES> | {"source_smiles": "CCC([NH2+]C)c1ccn(CC[NH+](C)C)c1", "properties": {"plogp": {"source": -5.08, "target": -2.28, "change": 2.8}, "qed": {"source": 0.62, "target": 0.75, "change": 0.13}, "drd2": {"source": 0.05, "target": 0.04, "change": -0.01}, "bbbp": {"source": 0.28, "target": 0.59, "change": 0.31}, "mutagenicity": {... | bbbp+plogp+qed | CCC([NH2+]C)c1ccn(CC[NH+](C)C)c1 | CCC([NH2+]C)c1ccn(CCC(C)(C)O)c1 | {
"plogp": {
"source": -5.08,
"target": -2.28,
"change": 2.8
},
"qed": {
"source": 0.62,
"target": 0.75,
"change": 0.13
},
"drd2": {
"source": 0.05,
"target": 0.04,
"change": -0.01
},
"bbbp": {
"source": 0.28,
"target": 0.59,
"change": 0.31
},
"mutagenic... | 0 | train | seen | CCC([NH2+]C)c1ccn(CCC(C)(C)O)c1 | bbbp+plogp+qed |
mumoinstruct:train:3d362846adfeaeb1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)CCNC(=O)C1CCN(Cc2ccc([N+](=O)[O-])c(O)c2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> CCc1ccc(NC(=O)C2CCN(Cc3ccc([N+](=O)[O-])c(O)c3)CC2)s1 </SMILES> | {"source_smiles": "C[NH+](C)CCNC(=O)C1CCN(Cc2ccc([N+](=O)[O-])c(O)c2)CC1", "properties": {"plogp": {"source": -1.66, "target": 1.82, "change": 3.48}, "qed": {"source": 0.47, "target": 0.58, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.42, "target": 0.85, "change": 0.43}, ... | bbbp+plogp+qed | C[NH+](C)CCNC(=O)C1CCN(Cc2ccc([N+](=O)[O-])c(O)c2)CC1 | CCc1ccc(NC(=O)C2CCN(Cc3ccc([N+](=O)[O-])c(O)c3)CC2)s1 | {
"plogp": {
"source": -1.66,
"target": 1.82,
"change": 3.48
},
"qed": {
"source": 0.47,
"target": 0.58,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.42,
"target": 0.85,
"change": 0.43
},
"mutagenicity": {
... | 5 | train | seen | CCc1ccc(NC(=O)C2CCN(Cc3ccc([N+](=O)[O-])c(O)c3)CC2)s1 | bbbp+plogp+qed |
mumoinstruct:train:d90dd2ce14d59001 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNC(=O)N1CCN(c2ccc(N3CC(CNC(C)=O)OC3=O)cc2F)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CC(=O)NCC1CN(c2ccc(N3Cc4ccccc4C3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CNC(=O)N1CCN(c2ccc(N3CC(CNC(C)=O)OC3=O)cc2F)CC1", "properties": {"plogp": {"source": -0.83, "target": 0.69, "change": 1.52}, "qed": {"source": 0.79, "target": 0.9, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.52, "target": 0.89, "change": 0.37}, "mutage... | bbbp+plogp+qed | CNC(=O)N1CCN(c2ccc(N3CC(CNC(C)=O)OC3=O)cc2F)CC1 | CC(=O)NCC1CN(c2ccc(N3Cc4ccccc4C3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -0.83,
"target": 0.69,
"change": 1.52
},
"qed": {
"source": 0.79,
"target": 0.9,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.52,
"target": 0.89,
"change": 0.37
},
"mutagenicity": {
... | 1 | train | seen | CC(=O)NCC1CN(c2ccc(N3Cc4ccccc4C3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:087074871ef571e4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH2+]C(C=C(C)C)c1ccncc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only cont... | <SMILES> C[NH2+]C(C=C(C)C)c1ccc(Br)cc1 </SMILES> | {"source_smiles": "C[NH2+]C(C=C(C)C)c1ccncc1", "properties": {"plogp": {"source": -1.92, "target": -0.62, "change": 1.3}, "qed": {"source": 0.69, "target": 0.8, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.58, "target": 0.91, "change": 0.33}, "mutagenicity": {"source":... | bbbp+plogp+qed | C[NH2+]C(C=C(C)C)c1ccncc1 | C[NH2+]C(C=C(C)C)c1ccc(Br)cc1 | {
"plogp": {
"source": -1.92,
"target": -0.62,
"change": 1.3
},
"qed": {
"source": 0.69,
"target": 0.8,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.58,
"target": 0.91,
"change": 0.33
},
"mutagenicity"... | 2 | train | seen | C[NH2+]C(C=C(C)C)c1ccc(Br)cc1 | bbbp+plogp+qed |
mumoinstruct:train:eb7a8aa1ca71246c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C([O-])c1cn(C2C[NH+](CCCC3CCCO3)C2)nn1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> Cc1cccc(NC(=O)c2cn(C3C[NH+](CCCC4CCCO4)C3)nn2)c1 </SMILES> | {"source_smiles": "O=C([O-])c1cn(C2C[NH+](CCCC3CCCO3)C2)nn1", "properties": {"plogp": {"source": -4.8, "target": -1.49, "change": 3.31}, "qed": {"source": 0.65, "target": 0.77, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.1, "target": 0.52, "change": 0.42}, "mutagenici... | bbbp+plogp+qed | O=C([O-])c1cn(C2C[NH+](CCCC3CCCO3)C2)nn1 | Cc1cccc(NC(=O)c2cn(C3C[NH+](CCCC4CCCO4)C3)nn2)c1 | {
"plogp": {
"source": -4.8,
"target": -1.49,
"change": 3.31
},
"qed": {
"source": 0.65,
"target": 0.77,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.1,
"target": 0.52,
"change": 0.42
},
"mutagenicity"... | 4 | train | seen | Cc1cccc(NC(=O)c2cn(C3C[NH+](CCCC4CCCO4)C3)nn2)c1 | bbbp+plogp+qed |
mumoinstruct:train:c1cd5188fd8173a0 | 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(N3CCOCC3)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": 0.4, "change": 2.22}, "qed": {"source": 0.74, "target": 0.92, "change": 0.18}, "drd2": {"source": 0.02, "target": 0.0, "change": -0.02}, "bbbp": {"source": 0.26, "target": 0.46, "change": 0.2}, "mu... | 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(N3CCOCC3)c(F)c21 | {
"plogp": {
"source": -1.82,
"target": 0.4,
"change": 2.22
},
"qed": {
"source": 0.74,
"target": 0.92,
"change": 0.18
},
"drd2": {
"source": 0.02,
"target": 0,
"change": -0.02
},
"bbbp": {
"source": 0.26,
"target": 0.46,
"change": 0.2
},
"mutagenicity":... | 1 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCOCC3)c(F)c21 | 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> COc1ccc(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": 1.42, "change": 1.17}, "qed": {"source": 0.8, "target": 0.92, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.67, "target": 0.89, "change": 0.22}, "mut... | bbbp+plogp+qed | CS(=O)(=O)N1CCc2cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)ccc21 | COc1ccc(NC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)cc1 | {
"plogp": {
"source": 0.25,
"target": 1.42,
"change": 1.17
},
"qed": {
"source": 0.8,
"target": 0.92,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.67,
"target": 0.89,
"change": 0.22
},
"mutagenicity": {
... | 2 | train | seen | COc1ccc(NC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)cc1 | bbbp+plogp+qed |
mumoinstruct:train:70f8401e73aff383 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(Br)c(C)c2)cc1 </SMILES> | {"source_smiles": "Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1", "properties": {"plogp": {"source": 0.68, "target": 2.35, "change": 1.67}, "qed": {"source": 0.74, "target": 0.85, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.39, "target": 0.72, "change": 0.33}, "mutage... | bbbp+plogp+qed | Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1 | Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(Br)c(C)c2)cc1 | {
"plogp": {
"source": 0.68,
"target": 2.35,
"change": 1.67
},
"qed": {
"source": 0.74,
"target": 0.85,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.39,
"target": 0.72,
"change": 0.33
},
"mutagenicity": {
... | 1 | train | seen | Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(Br)c(C)c2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:8df80a7f9c154477 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2nc(-c3ccc(F)cc3)cc(C(O)C3CC4CCN3CC4C=NO)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> CCC1CN2CCC1CC2C(O)c1cc(-c2ccc(F)cc2)nc2ccc(OC)cc12 </SMILES> | {"source_smiles": "COc1ccc2nc(-c3ccc(F)cc3)cc(C(O)C3CC4CCN3CC4C=NO)c2c1", "properties": {"plogp": {"source": -0.5, "target": 0.51, "change": 1.01}, "qed": {"source": 0.36, "target": 0.62, "change": 0.26}, "drd2": {"source": 0.45, "target": 0.77, "change": 0.32}, "bbbp": {"source": 0.69, "target": 0.92, "change": 0.23},... | bbbp+plogp+qed | COc1ccc2nc(-c3ccc(F)cc3)cc(C(O)C3CC4CCN3CC4C=NO)c2c1 | CCC1CN2CCC1CC2C(O)c1cc(-c2ccc(F)cc2)nc2ccc(OC)cc12 | {
"plogp": {
"source": -0.5,
"target": 0.51,
"change": 1.01
},
"qed": {
"source": 0.36,
"target": 0.62,
"change": 0.26
},
"drd2": {
"source": 0.45,
"target": 0.77,
"change": 0.32
},
"bbbp": {
"source": 0.69,
"target": 0.92,
"change": 0.23
},
"mutagenicit... | 2 | train | seen | CCC1CN2CCC1CC2C(O)c1cc(-c2ccc(F)cc2)nc2ccc(OC)cc12 | bbbp+plogp+qed |
mumoinstruct:train:164d8cacc57d9215 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)C1C2CCC(C)(C1O)C2(C)C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only... | <SMILES> C[NH+](c1ccccc1)C1C2CCC(C)(C1O)C2(C)C </SMILES> | {"source_smiles": "C[NH+](C)C1C2CCC(C)(C1O)C2(C)C", "properties": {"plogp": {"source": -4.63, "target": -3.07, "change": 1.56}, "qed": {"source": 0.62, "target": 0.84, "change": 0.22}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.63, "target": 0.91, "change": 0.28}, "mutagenicity": {"sour... | bbbp+plogp+qed | C[NH+](C)C1C2CCC(C)(C1O)C2(C)C | C[NH+](c1ccccc1)C1C2CCC(C)(C1O)C2(C)C | {
"plogp": {
"source": -4.63,
"target": -3.07,
"change": 1.56
},
"qed": {
"source": 0.62,
"target": 0.84,
"change": 0.22
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.63,
"target": 0.91,
"change": 0.28
},
"mutagenicity": {
... | 4 | train | seen | C[NH+](c1ccccc1)C1C2CCC(C)(C1O)C2(C)C | bbbp+plogp+qed |
mumoinstruct:train:25a70dcbb48bcb82 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Nc1ccc2c(c1)CN(C(=O)c1cccs1)CC2)c1ccc([O-])nn1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> CC(=O)N1CCc2ccc(NC(=O)c3cccs3)cc2C1 </SMILES> | {"source_smiles": "O=C(Nc1ccc2c(c1)CN(C(=O)c1cccs1)CC2)c1ccc([O-])nn1", "properties": {"plogp": {"source": 0.28, "target": 1.69, "change": 1.41}, "qed": {"source": 0.75, "target": 0.93, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.75, "target": 0.98, "change": 0.23}, "mut... | bbbp+plogp+qed | O=C(Nc1ccc2c(c1)CN(C(=O)c1cccs1)CC2)c1ccc([O-])nn1 | CC(=O)N1CCc2ccc(NC(=O)c3cccs3)cc2C1 | {
"plogp": {
"source": 0.28,
"target": 1.69,
"change": 1.41
},
"qed": {
"source": 0.75,
"target": 0.93,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.75,
"target": 0.98,
"change": 0.23
},
"mutagenicity": {
... | 0 | train | seen | CC(=O)N1CCc2ccc(NC(=O)c3cccs3)cc2C1 | bbbp+plogp+qed |
mumoinstruct:train:f282da7b5d9c5d54 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+](CC)CCNC(=O)NC1CC(C)N(c2ccccc2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> CC1CC(NC(=O)NCCN2CCOCC2)CN1c1ccccc1 </SMILES> | {"source_smiles": "CC[NH+](CC)CCNC(=O)NC1CC(C)N(c2ccccc2)C1", "properties": {"plogp": {"source": -2.07, "target": -0.52, "change": 1.55}, "qed": {"source": 0.7, "target": 0.85, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.68, "target": 0.96, "change": 0.28}, "mutagenicity... | bbbp+plogp+qed | CC[NH+](CC)CCNC(=O)NC1CC(C)N(c2ccccc2)C1 | CC1CC(NC(=O)NCCN2CCOCC2)CN1c1ccccc1 | {
"plogp": {
"source": -2.07,
"target": -0.52,
"change": 1.55
},
"qed": {
"source": 0.7,
"target": 0.85,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.68,
"target": 0.96,
"change": 0.28
},
"mutagenicity": {
... | 2 | train | seen | CC1CC(NC(=O)NCCN2CCOCC2)CN1c1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:6c4079b2bac63843 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(O)CC(=O)NN=C1C(=O)N(CC[NH+]2CCCCC2)c2ccccc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CC(O)CC(=O)NN=C1C(=O)N(CC(C)(C)c2ccccc2)c2ccccc21 </SMILES> | {"source_smiles": "CC(O)CC(=O)NN=C1C(=O)N(CC[NH+]2CCCCC2)c2ccccc21", "properties": {"plogp": {"source": -2.95, "target": 0.34, "change": 3.29}, "qed": {"source": 0.61, "target": 0.76, "change": 0.15}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.65, "target": 0.87, "change": 0.22}, "mu... | bbbp+plogp+qed | CC(O)CC(=O)NN=C1C(=O)N(CC[NH+]2CCCCC2)c2ccccc21 | CC(O)CC(=O)NN=C1C(=O)N(CC(C)(C)c2ccccc2)c2ccccc21 | {
"plogp": {
"source": -2.95,
"target": 0.34,
"change": 3.29
},
"qed": {
"source": 0.61,
"target": 0.76,
"change": 0.15
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.65,
"target": 0.87,
"change": 0.22
},
"mutagenicity... | 1 | train | seen | CC(O)CC(=O)NN=C1C(=O)N(CC(C)(C)c2ccccc2)c2ccccc21 | bbbp+plogp+qed |
mumoinstruct:train:6cafc392b869e240 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COCCN1CC(C(=O)NC2CC[NH+](CC3CCCC3)C2)CC1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> COCCN1CC(C(=O)NC2CCCC(C)C2)CC1=O </SMILES> | {"source_smiles": "COCCN1CC(C(=O)NC2CC[NH+](CC3CCCC3)C2)CC1=O", "properties": {"plogp": {"source": -3.55, "target": -0.87, "change": 2.68}, "qed": {"source": 0.65, "target": 0.82, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.44, "target": 0.99, "change": 0.55}, "mutagenic... | bbbp+plogp+qed | COCCN1CC(C(=O)NC2CC[NH+](CC3CCCC3)C2)CC1=O | COCCN1CC(C(=O)NC2CCCC(C)C2)CC1=O | {
"plogp": {
"source": -3.55,
"target": -0.87,
"change": 2.68
},
"qed": {
"source": 0.65,
"target": 0.82,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.44,
"target": 0.99,
"change": 0.55
},
"mutagenicity": {
... | 2 | train | seen | COCCN1CC(C(=O)NC2CCCC(C)C2)CC1=O | bbbp+plogp+qed |
mumoinstruct:train:36b93de2d279c7a9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(CC1CCCCC[NH2+]1)[NH2+]CC1CCCC1O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> CC1CCC(C[NH2+]C(C)CC2CCCCC[NH2+]2)CC1 </SMILES> | {"source_smiles": "CC(CC1CCCCC[NH2+]1)[NH2+]CC1CCCC1O", "properties": {"plogp": {"source": -8.11, "target": -6.31, "change": 1.8}, "qed": {"source": 0.64, "target": 0.76, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.31, "target": 0.76, "change": 0.45}, "mutagenicity": {... | bbbp+plogp+qed | CC(CC1CCCCC[NH2+]1)[NH2+]CC1CCCC1O | CC1CCC(C[NH2+]C(C)CC2CCCCC[NH2+]2)CC1 | {
"plogp": {
"source": -8.11,
"target": -6.31,
"change": 1.8
},
"qed": {
"source": 0.64,
"target": 0.76,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.31,
"target": 0.76,
"change": 0.45
},
"mutagenicity"... | 4 | train | seen | CC1CCC(C[NH2+]C(C)CC2CCCCC[NH2+]2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:14beb1b8e533505e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#CNC(N)=NCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and... | <SMILES> CN(C)CCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES> | {"source_smiles": "N#CNC(N)=NCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5", "properties": {"plogp": {"source": -20.34, "target": -19.1, "change": 1.24}, "qed": {"source": 0.16, "target": 0.51, "change": 0.35}, "drd2": {"source": 0.43, "target": 0.79, "change": 0.36}, "bbbp": {"source": 0.58, "target": 0.... | bbbp+plogp+qed | N#CNC(N)=NCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | CN(C)CCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -20.34,
"target": -19.1,
"change": 1.24
},
"qed": {
"source": 0.16,
"target": 0.51,
"change": 0.35
},
"drd2": {
"source": 0.43,
"target": 0.79,
"change": 0.36
},
"bbbp": {
"source": 0.58,
"target": 0.94,
"change": 0.36
},
"mutageni... | 4 | train | seen | CN(C)CCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | bbbp+plogp+qed |
mumoinstruct:train:b8b3a2329057be6a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCN(CC(=O)NC)C(=O)C1CCC(C[NH3+])O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> CCN(CC(C)C)C(=O)C1CCC(C[NH3+])O1 </SMILES> | {"source_smiles": "CCN(CC(=O)NC)C(=O)C1CCC(C[NH3+])O1", "properties": {"plogp": {"source": -3.87, "target": -2.58, "change": 1.29}, "qed": {"source": 0.61, "target": 0.74, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.62, "target": 0.89, "change": 0.27}, "mutagenicity": {"... | bbbp+plogp+qed | CCN(CC(=O)NC)C(=O)C1CCC(C[NH3+])O1 | CCN(CC(C)C)C(=O)C1CCC(C[NH3+])O1 | {
"plogp": {
"source": -3.87,
"target": -2.58,
"change": 1.29
},
"qed": {
"source": 0.61,
"target": 0.74,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.62,
"target": 0.89,
"change": 0.27
},
"mutagenicity": {
... | 5 | train | seen | CCN(CC(C)C)C(=O)C1CCC(C[NH3+])O1 | bbbp+plogp+qed |
mumoinstruct:train:21785399d268b781 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CC[NH+](Cc2ccccc2)CC1)C1CCCN(c2nc3c(F)cccc3s2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> O=C(NCc1ccncc1)C1CCCN(c2nc3c(F)cccc3s2)C1 </SMILES> | {"source_smiles": "O=C(NC1CC[NH+](Cc2ccccc2)CC1)C1CCCN(c2nc3c(F)cccc3s2)C1", "properties": {"plogp": {"source": -0.22, "target": 1.22, "change": 1.44}, "qed": {"source": 0.62, "target": 0.77, "change": 0.15}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.74, "target": 0.98, "change": 0.... | bbbp+plogp+qed | O=C(NC1CC[NH+](Cc2ccccc2)CC1)C1CCCN(c2nc3c(F)cccc3s2)C1 | O=C(NCc1ccncc1)C1CCCN(c2nc3c(F)cccc3s2)C1 | {
"plogp": {
"source": -0.22,
"target": 1.22,
"change": 1.44
},
"qed": {
"source": 0.62,
"target": 0.77,
"change": 0.15
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.74,
"target": 0.98,
"change": 0.24
},
"mutagenicity... | 4 | train | seen | O=C(NCc1ccncc1)C1CCCN(c2nc3c(F)cccc3s2)C1 | bbbp+plogp+qed |
mumoinstruct:train:0030f9cfa0794152 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cnc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized lo... | <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccoc5)CC4)cccc3[nH]2)cc1 </SMILES> | {"source_smiles": "CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cnc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1", "properties": {"plogp": {"source": 1.39, "target": 2.95, "change": 1.56}, "qed": {"source": 0.32, "target": 0.48, "change": 0.16}, "drd2": {"source": 0.17, "target": 0.83, "change": 0.66}, "bbbp": {"source": 0.51, "target"... | bbbp+plogp+qed | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cnc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1 | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccoc5)CC4)cccc3[nH]2)cc1 | {
"plogp": {
"source": 1.39,
"target": 2.95,
"change": 1.56
},
"qed": {
"source": 0.32,
"target": 0.48,
"change": 0.16
},
"drd2": {
"source": 0.17,
"target": 0.83,
"change": 0.66
},
"bbbp": {
"source": 0.51,
"target": 0.85,
"change": 0.34
},
"mutagenicit... | 4 | train | seen | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccoc5)CC4)cccc3[nH]2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:301064c8d2785871 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)c1cccs1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1cccs1 </SMILES> | {"source_smiles": "O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)c1cccs1", "properties": {"plogp": {"source": 0.69, "target": 2.25, "change": 1.56}, "qed": {"source": 0.77, "target": 0.91, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.67, "target": 0.99, "change": 0.32}, "mutag... | bbbp+plogp+qed | O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)c1cccs1 | O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1cccs1 | {
"plogp": {
"source": 0.69,
"target": 2.25,
"change": 1.56
},
"qed": {
"source": 0.77,
"target": 0.91,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.67,
"target": 0.99,
"change": 0.32
},
"mutagenicity": {
... | 0 | train | seen | O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1cccs1 | bbbp+plogp+qed |
mumoinstruct:train:e581724c866351ff | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(CNC(=O)NC(C)C[NH+]1CCCCC1)C[NH+]1CCCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> CC(C[NH+]1CCCCC1)NC(=O)NCC(C)Nc1ccccc1 </SMILES> | {"source_smiles": "CC(CNC(=O)NC(C)C[NH+]1CCCCC1)C[NH+]1CCCC1", "properties": {"plogp": {"source": -5.29, "target": -1.95, "change": 3.34}, "qed": {"source": 0.48, "target": 0.61, "change": 0.13}, "drd2": {"source": 0.02, "target": 0.01, "change": -0.01}, "bbbp": {"source": 0.22, "target": 0.62, "change": 0.4}, "mutagen... | bbbp+plogp+qed | CC(CNC(=O)NC(C)C[NH+]1CCCCC1)C[NH+]1CCCC1 | CC(C[NH+]1CCCCC1)NC(=O)NCC(C)Nc1ccccc1 | {
"plogp": {
"source": -5.29,
"target": -1.95,
"change": 3.34
},
"qed": {
"source": 0.48,
"target": 0.61,
"change": 0.13
},
"drd2": {
"source": 0.02,
"target": 0.01,
"change": -0.01
},
"bbbp": {
"source": 0.22,
"target": 0.62,
"change": 0.4
},
"mutagenic... | 1 | train | seen | CC(C[NH+]1CCCCC1)NC(=O)NCC(C)Nc1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:196209155f1160ef | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OCCCNCC1CCc2ccc(O)cc2O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contai... | <SMILES> CC(C)CCNCC1CCc2ccc(O)cc2O1 </SMILES> | {"source_smiles": "OCCCNCC1CCc2ccc(O)cc2O1", "properties": {"plogp": {"source": -0.56, "target": 0.63, "change": 1.19}, "qed": {"source": 0.67, "target": 0.79, "change": 0.12}, "drd2": {"source": 0.65, "target": 0.43, "change": -0.22}, "bbbp": {"source": 0.44, "target": 0.84, "change": 0.4}, "mutagenicity": {"source": ... | bbbp+plogp+qed | OCCCNCC1CCc2ccc(O)cc2O1 | CC(C)CCNCC1CCc2ccc(O)cc2O1 | {
"plogp": {
"source": -0.56,
"target": 0.63,
"change": 1.19
},
"qed": {
"source": 0.67,
"target": 0.79,
"change": 0.12
},
"drd2": {
"source": 0.65,
"target": 0.43,
"change": -0.22
},
"bbbp": {
"source": 0.44,
"target": 0.84,
"change": 0.4
},
"mutagenici... | 1 | train | seen | CC(C)CCNCC1CCc2ccc(O)cc2O1 | bbbp+plogp+qed |
mumoinstruct:train:45fed72633b4274c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COCC(O)C[NH+]1CCC(NC(=O)c2ccc3[nH]cnc3c2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> COCC(O)C[NH+]1CCC(NC(=O)c2ccc(C(F)(F)F)cc2)CC1 </SMILES> | {"source_smiles": "COCC(O)C[NH+]1CCC(NC(=O)c2ccc3[nH]cnc3c2)CC1", "properties": {"plogp": {"source": -3.19, "target": -2.07, "change": 1.12}, "qed": {"source": 0.57, "target": 0.69, "change": 0.12}, "drd2": {"source": 0.03, "target": 0.02, "change": -0.01}, "bbbp": {"source": 0.13, "target": 0.47, "change": 0.34}, "mut... | bbbp+plogp+qed | COCC(O)C[NH+]1CCC(NC(=O)c2ccc3[nH]cnc3c2)CC1 | COCC(O)C[NH+]1CCC(NC(=O)c2ccc(C(F)(F)F)cc2)CC1 | {
"plogp": {
"source": -3.19,
"target": -2.07,
"change": 1.12
},
"qed": {
"source": 0.57,
"target": 0.69,
"change": 0.12
},
"drd2": {
"source": 0.03,
"target": 0.02,
"change": -0.01
},
"bbbp": {
"source": 0.13,
"target": 0.47,
"change": 0.34
},
"mutageni... | 1 | train | seen | COCC(O)C[NH+]1CCC(NC(=O)c2ccc(C(F)(F)F)cc2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:1bd085dbe87f7afc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> [NH3+]C1CCCCCC1C(=O)NCC(=O)[O-] </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should onl... | <SMILES> [NH3+]C1CCCCCC1C(=O)NCC1CCC1 </SMILES> | {"source_smiles": "[NH3+]C1CCCCCC1C(=O)NCC(=O)[O-]", "properties": {"plogp": {"source": -7.88, "target": -4.91, "change": 2.97}, "qed": {"source": 0.53, "target": 0.69, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.39, "target": 0.86, "change": 0.47}, "mutagenicity": {"sou... | bbbp+plogp+qed | [NH3+]C1CCCCCC1C(=O)NCC(=O)[O-] | [NH3+]C1CCCCCC1C(=O)NCC1CCC1 | {
"plogp": {
"source": -7.88,
"target": -4.91,
"change": 2.97
},
"qed": {
"source": 0.53,
"target": 0.69,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.39,
"target": 0.86,
"change": 0.47
},
"mutagenicity": {
... | 5 | train | seen | [NH3+]C1CCCCCC1C(=O)NCC1CCC1 | bbbp+plogp+qed |
mumoinstruct:train:6c12839daa450fec | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1nsc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> Cc1nsc(C(=O)NCCc2ccc(Cl)cc2)n1 </SMILES> | {"source_smiles": "Cc1nsc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)n1", "properties": {"plogp": {"source": -0.45, "target": 1.1, "change": 1.55}, "qed": {"source": 0.83, "target": 0.94, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.74, "target": 0.97, "change": 0.23}, "mutagenicity": ... | bbbp+plogp+qed | Cc1nsc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)n1 | Cc1nsc(C(=O)NCCc2ccc(Cl)cc2)n1 | {
"plogp": {
"source": -0.45,
"target": 1.1,
"change": 1.55
},
"qed": {
"source": 0.83,
"target": 0.94,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.74,
"target": 0.97,
"change": 0.23
},
"mutagenicity": {
... | 0 | train | seen | Cc1nsc(C(=O)NCCc2ccc(Cl)cc2)n1 | bbbp+plogp+qed |
mumoinstruct:train:75481faaa54ed2f2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C(=O)NN)[NH+](C)CCc1cccs1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only c... | <SMILES> CC(C(=O)Nc1nccs1)[NH+](C)CCc1cccs1 </SMILES> | {"source_smiles": "CC(C(=O)NN)[NH+](C)CCc1cccs1", "properties": {"plogp": {"source": -3.78, "target": -1.94, "change": 1.84}, "qed": {"source": 0.35, "target": 0.84, "change": 0.49}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.57, "target": 0.83, "change": 0.26}, "mutagenicity": {"source... | bbbp+plogp+qed | CC(C(=O)NN)[NH+](C)CCc1cccs1 | CC(C(=O)Nc1nccs1)[NH+](C)CCc1cccs1 | {
"plogp": {
"source": -3.78,
"target": -1.94,
"change": 1.84
},
"qed": {
"source": 0.35,
"target": 0.84,
"change": 0.49
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.57,
"target": 0.83,
"change": 0.26
},
"mutagenicity": {
... | 2 | train | seen | CC(C(=O)Nc1nccs1)[NH+](C)CCc1cccs1 | bbbp+plogp+qed |
mumoinstruct:train:4e85da3911355674 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(O)c4OC2C(=NN=C2CCC4(O)C6Cc7ccc(O)c8c7C4(CCN6C)C2O8)CCC3(O)C1C5 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized ... | <SMILES> CN1CCC23c4c5ccc(O)c4OC2C(=O)C2(Cc4ccccc4C2)CC3(O)C1C5 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(O)c4OC2C(=NN=C2CCC4(O)C6Cc7ccc(O)c8c7C4(CCN6C)C2O8)CCC3(O)C1C5", "properties": {"plogp": {"source": -29.19, "target": -27.49, "change": 1.7}, "qed": {"source": 0.37, "target": 0.71, "change": 0.34}, "drd2": {"source": 0.03, "target": 0.71, "change": 0.68}, "bbbp": {"source": 0.55, "ta... | bbbp+plogp+qed | CN1CCC23c4c5ccc(O)c4OC2C(=NN=C2CCC4(O)C6Cc7ccc(O)c8c7C4(CCN6C)C2O8)CCC3(O)C1C5 | CN1CCC23c4c5ccc(O)c4OC2C(=O)C2(Cc4ccccc4C2)CC3(O)C1C5 | {
"plogp": {
"source": -29.19,
"target": -27.49,
"change": 1.7
},
"qed": {
"source": 0.37,
"target": 0.71,
"change": 0.34
},
"drd2": {
"source": 0.03,
"target": 0.71,
"change": 0.68
},
"bbbp": {
"source": 0.55,
"target": 0.96,
"change": 0.41
},
"mutageni... | 0 | train | seen | CN1CCC23c4c5ccc(O)c4OC2C(=O)C2(Cc4ccccc4C2)CC3(O)C1C5 | bbbp+plogp+qed |
mumoinstruct:train:200395394eefe017 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)CN1C(=O)c2ccc(C(=O)Nc3cnc(O)nc3O)cc2C1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> Cc1ccccc1NC(=O)c1ccc2c(c1)C(=O)N(CC(C)C)C2=O </SMILES> | {"source_smiles": "CC(C)CN1C(=O)c2ccc(C(=O)Nc3cnc(O)nc3O)cc2C1=O", "properties": {"plogp": {"source": -0.14, "target": 2.29, "change": 2.43}, "qed": {"source": 0.71, "target": 0.87, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.56, "target": 0.98, "change": 0.42}, "mutagen... | bbbp+plogp+qed | CC(C)CN1C(=O)c2ccc(C(=O)Nc3cnc(O)nc3O)cc2C1=O | Cc1ccccc1NC(=O)c1ccc2c(c1)C(=O)N(CC(C)C)C2=O | {
"plogp": {
"source": -0.14,
"target": 2.29,
"change": 2.43
},
"qed": {
"source": 0.71,
"target": 0.87,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.56,
"target": 0.98,
"change": 0.42
},
"mutagenicity": {
... | 5 | train | seen | Cc1ccccc1NC(=O)c1ccc2c(c1)C(=O)N(CC(C)C)C2=O | bbbp+plogp+qed |
mumoinstruct:train:b687f67e221efb6f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+]=C(NCC1CCC[NH+](C)C1)NC1CCCC(C)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> CC[NH+]=C(NCC1CCCC(C)C1)NC1CCCC(C)C1 </SMILES> | {"source_smiles": "CC[NH+]=C(NCC1CCC[NH+](C)C1)NC1CCCC(C)C1", "properties": {"plogp": {"source": -5.06, "target": -1.7, "change": 3.36}, "qed": {"source": 0.4, "target": 0.55, "change": 0.15}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.29, "target": 0.67, "change": 0.38}, "mutagenicit... | bbbp+plogp+qed | CC[NH+]=C(NCC1CCC[NH+](C)C1)NC1CCCC(C)C1 | CC[NH+]=C(NCC1CCCC(C)C1)NC1CCCC(C)C1 | {
"plogp": {
"source": -5.06,
"target": -1.7,
"change": 3.36
},
"qed": {
"source": 0.4,
"target": 0.55,
"change": 0.15
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.29,
"target": 0.67,
"change": 0.38
},
"mutagenicity":... | 5 | train | seen | CC[NH+]=C(NCC1CCCC(C)C1)NC1CCCC(C)C1 | bbbp+plogp+qed |
mumoinstruct:train:0a5dd602bf2edc06 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C[NH2+]CCc1cccnc1)C(=O)[O-] </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should o... | <SMILES> Cc1cccc(NC(=O)C(C)(C)C[NH2+]CCc2cccnc2)c1 </SMILES> | {"source_smiles": "CC(C)(C[NH2+]CCc1cccnc1)C(=O)[O-]", "properties": {"plogp": {"source": -3.22, "target": 0.06, "change": 3.28}, "qed": {"source": 0.63, "target": 0.77, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.12, "target": 0.7, "change": 0.58}, "mutagenicity": {"sou... | bbbp+plogp+qed | CC(C)(C[NH2+]CCc1cccnc1)C(=O)[O-] | Cc1cccc(NC(=O)C(C)(C)C[NH2+]CCc2cccnc2)c1 | {
"plogp": {
"source": -3.22,
"target": 0.06,
"change": 3.28
},
"qed": {
"source": 0.63,
"target": 0.77,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.12,
"target": 0.7,
"change": 0.58
},
"mutagenicity": {
... | 4 | train | seen | Cc1cccc(NC(=O)C(C)(C)C[NH2+]CCc2cccnc2)c1 | bbbp+plogp+qed |
mumoinstruct:train:89588912439db931 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ncsc1C[NH+]1C(C)CCC1C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only conta... | <SMILES> Cc1ncsc1C[NH+]1C(C)CCC1Cc1ccc(Cl)cc1 </SMILES> | {"source_smiles": "Cc1ncsc1C[NH+]1C(C)CCC1C", "properties": {"plogp": {"source": -2.91, "target": -0.92, "change": 1.99}, "qed": {"source": 0.78, "target": 0.91, "change": 0.13}, "drd2": {"source": 0.03, "target": 0.05, "change": 0.02}, "bbbp": {"source": 0.47, "target": 0.69, "change": 0.22}, "mutagenicity": {"source"... | bbbp+plogp+qed | Cc1ncsc1C[NH+]1C(C)CCC1C | Cc1ncsc1C[NH+]1C(C)CCC1Cc1ccc(Cl)cc1 | {
"plogp": {
"source": -2.91,
"target": -0.92,
"change": 1.99
},
"qed": {
"source": 0.78,
"target": 0.91,
"change": 0.13
},
"drd2": {
"source": 0.03,
"target": 0.05,
"change": 0.02
},
"bbbp": {
"source": 0.47,
"target": 0.69,
"change": 0.22
},
"mutagenic... | 0 | train | seen | Cc1ncsc1C[NH+]1C(C)CCC1Cc1ccc(Cl)cc1 | bbbp+plogp+qed |
mumoinstruct:train:9baff120af134b13 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+]1CCN(CCNC(=O)C2CC(=O)N(C(C)c3ccccc3)C2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> CCCCNC(=O)C1CC(=O)N(C(C)c2ccccc2)C1 </SMILES> | {"source_smiles": "CC[NH+]1CCN(CCNC(=O)C2CC(=O)N(C(C)c3ccccc3)C2)CC1", "properties": {"plogp": {"source": -2.66, "target": 0.66, "change": 3.32}, "qed": {"source": 0.7, "target": 0.82, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.2, "target": 0.98, "change": 0.78}, "mu... | bbbp+plogp+qed | CC[NH+]1CCN(CCNC(=O)C2CC(=O)N(C(C)c3ccccc3)C2)CC1 | CCCCNC(=O)C1CC(=O)N(C(C)c2ccccc2)C1 | {
"plogp": {
"source": -2.66,
"target": 0.66,
"change": 3.32
},
"qed": {
"source": 0.7,
"target": 0.82,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.2,
"target": 0.98,
"change": 0.78
},
"mutagenicity":... | 1 | train | seen | CCCCNC(=O)C1CC(=O)N(C(C)c2ccccc2)C1 | bbbp+plogp+qed |
mumoinstruct:train:f279cd7cfe2efaf9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC(C)([NH3+])C(=O)Nc1cccc(OCC[NH+](C)C)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> CCCOc1cccc(NC(=O)C(C)([NH3+])CC)c1 </SMILES> | {"source_smiles": "CCC(C)([NH3+])C(=O)Nc1cccc(OCC[NH+](C)C)c1", "properties": {"plogp": {"source": -3.16, "target": -0.25, "change": 2.91}, "qed": {"source": 0.63, "target": 0.81, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.59, "target": 0.82, "change": 0.23}, "mutagenic... | bbbp+plogp+qed | CCC(C)([NH3+])C(=O)Nc1cccc(OCC[NH+](C)C)c1 | CCCOc1cccc(NC(=O)C(C)([NH3+])CC)c1 | {
"plogp": {
"source": -3.16,
"target": -0.25,
"change": 2.91
},
"qed": {
"source": 0.63,
"target": 0.81,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.59,
"target": 0.82,
"change": 0.23
},
"mutagenicity": {
... | 5 | train | seen | CCCOc1cccc(NC(=O)C(C)([NH3+])CC)c1 | bbbp+plogp+qed |
mumoinstruct:train:9ebc8fc642bffbfd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CN(c2cc(C(=O)[O-])c(F)cc2F)S(=O)(=O)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> Cc1cccc(NC(=O)c2cc(N3CC(C)CS3(=O)=O)c(F)cc2F)c1 </SMILES> | {"source_smiles": "CC1CN(c2cc(C(=O)[O-])c(F)cc2F)S(=O)(=O)C1", "properties": {"plogp": {"source": -2.44, "target": 0.76, "change": 3.2}, "qed": {"source": 0.77, "target": 0.89, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.55, "target": 0.89, "change": 0.34}, "mutagenicity... | bbbp+plogp+qed | CC1CN(c2cc(C(=O)[O-])c(F)cc2F)S(=O)(=O)C1 | Cc1cccc(NC(=O)c2cc(N3CC(C)CS3(=O)=O)c(F)cc2F)c1 | {
"plogp": {
"source": -2.44,
"target": 0.76,
"change": 3.2
},
"qed": {
"source": 0.77,
"target": 0.89,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.55,
"target": 0.89,
"change": 0.34
},
"mutagenicity": {
... | 1 | train | seen | Cc1cccc(NC(=O)c2cc(N3CC(C)CS3(=O)=O)c(F)cc2F)c1 | bbbp+plogp+qed |
mumoinstruct:train:aa2163a79513bfb8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)N1CCN(C(=O)C(=O)Nc2c3c(nn2-c2ccc(Cl)cc2)CSC3)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> CC(=O)Nc1c2c(nn1-c1ccc(Cl)cc1)CSC2 </SMILES> | {"source_smiles": "CC(=O)N1CCN(C(=O)C(=O)Nc2c3c(nn2-c2ccc(Cl)cc2)CSC3)CC1", "properties": {"plogp": {"source": 0.29, "target": 1.47, "change": 1.18}, "qed": {"source": 0.73, "target": 0.92, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.74, "target": 0.98, "change": 0.24}, ... | bbbp+plogp+qed | CC(=O)N1CCN(C(=O)C(=O)Nc2c3c(nn2-c2ccc(Cl)cc2)CSC3)CC1 | CC(=O)Nc1c2c(nn1-c1ccc(Cl)cc1)CSC2 | {
"plogp": {
"source": 0.29,
"target": 1.47,
"change": 1.18
},
"qed": {
"source": 0.73,
"target": 0.92,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.74,
"target": 0.98,
"change": 0.24
},
"mutagenicity": {
... | 0 | train | seen | CC(=O)Nc1c2c(nn1-c1ccc(Cl)cc1)CSC2 | bbbp+plogp+qed |
mumoinstruct:train:1399edfb3759b4b2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(NC(=O)C(NC(=O)C1CC2=c3ccccc3=[NH+]C2C2c3ccccc3C(=O)N12)C(C)C)C(=O)[O-] </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP)... | <SMILES> CCCCNC(=O)C1CC2=c3ccccc3=[NH+]C2C2c3ccccc3C(=O)N12 </SMILES> | {"source_smiles": "CC(NC(=O)C(NC(=O)C1CC2=c3ccccc3=[NH+]C2C2c3ccccc3C(=O)N12)C(C)C)C(=O)[O-]", "properties": {"plogp": {"source": -5.56, "target": -3.12, "change": 2.44}, "qed": {"source": 0.41, "target": 0.73, "change": 0.32}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.18, "target": ... | bbbp+plogp+qed | CC(NC(=O)C(NC(=O)C1CC2=c3ccccc3=[NH+]C2C2c3ccccc3C(=O)N12)C(C)C)C(=O)[O-] | CCCCNC(=O)C1CC2=c3ccccc3=[NH+]C2C2c3ccccc3C(=O)N12 | {
"plogp": {
"source": -5.56,
"target": -3.12,
"change": 2.44
},
"qed": {
"source": 0.41,
"target": 0.73,
"change": 0.32
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.18,
"target": 0.93,
"change": 0.75
},
"mutagenicity... | 0 | train | seen | CCCCNC(=O)C1CC2=c3ccccc3=[NH+]C2C2c3ccccc3C(=O)N12 | bbbp+plogp+qed |
mumoinstruct:train:53ea4342569b4488 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C([O-])c1ccc(S(=O)(=O)NC2CC[NH+]3CCCC23)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> O=S(=O)(NC1CC[NH+]2CCCC12)c1ccc(F)cc1 </SMILES> | {"source_smiles": "O=C([O-])c1ccc(S(=O)(=O)NC2CC[NH+]3CCCC23)cc1", "properties": {"plogp": {"source": -5.0, "target": -3.31, "change": 1.69}, "qed": {"source": 0.68, "target": 0.82, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.03, "target": 0.46, "change": 0.43}, "mutagen... | bbbp+plogp+qed | O=C([O-])c1ccc(S(=O)(=O)NC2CC[NH+]3CCCC23)cc1 | O=S(=O)(NC1CC[NH+]2CCCC12)c1ccc(F)cc1 | {
"plogp": {
"source": -5,
"target": -3.31,
"change": 1.69
},
"qed": {
"source": 0.68,
"target": 0.82,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.03,
"target": 0.46,
"change": 0.43
},
"mutagenicity": {
... | 0 | train | seen | O=S(=O)(NC1CC[NH+]2CCCC12)c1ccc(F)cc1 | bbbp+plogp+qed |
mumoinstruct:train:9cab74df91fc659f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)S(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CC(C)c1ccc(C(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 </SMILES> | {"source_smiles": "CN(C)S(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1", "properties": {"plogp": {"source": -0.69, "target": 0.78, "change": 1.47}, "qed": {"source": 0.74, "target": 0.85, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.68, "target": 0.94, "change": 0.26}, "m... | bbbp+plogp+qed | CN(C)S(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 | CC(C)c1ccc(C(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 | {
"plogp": {
"source": -0.69,
"target": 0.78,
"change": 1.47
},
"qed": {
"source": 0.74,
"target": 0.85,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.68,
"target": 0.94,
"change": 0.26
},
"mutagenicity": {
... | 4 | train | seen | CC(C)c1ccc(C(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:af69c05e03fe9eee | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cccn2c(C)c(C(=O)C3=C([O-])C(=O)N(CCC[NH+](C)C)C3c3ccc(O)cc3)nc12 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and i... | <SMILES> Cc1cccn2c(C)c(C(=O)C3=C([O-])C(=O)N(CC4CC4)C3c3ccc(O)cc3)nc12 </SMILES> | {"source_smiles": "Cc1cccn2c(C)c(C(=O)C3=C([O-])C(=O)N(CCC[NH+](C)C)C3c3ccc(O)cc3)nc12", "properties": {"plogp": {"source": -2.43, "target": -0.39, "change": 2.04}, "qed": {"source": 0.51, "target": 0.64, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.04, "target": 0.5, "ch... | bbbp+plogp+qed | Cc1cccn2c(C)c(C(=O)C3=C([O-])C(=O)N(CCC[NH+](C)C)C3c3ccc(O)cc3)nc12 | Cc1cccn2c(C)c(C(=O)C3=C([O-])C(=O)N(CC4CC4)C3c3ccc(O)cc3)nc12 | {
"plogp": {
"source": -2.43,
"target": -0.39,
"change": 2.04
},
"qed": {
"source": 0.51,
"target": 0.64,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.04,
"target": 0.5,
"change": 0.46
},
"mutagenicity": {
... | 1 | train | seen | Cc1cccn2c(C)c(C(=O)C3=C([O-])C(=O)N(CC4CC4)C3c3ccc(O)cc3)nc12 | bbbp+plogp+qed |
mumoinstruct:train:a5279de3ab8852eb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#Cc1ccccc1NC(=O)CC[NH+]1CC(O)C(O)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> CCCNC(=O)C1CC[NH+](CCC(=O)Nc2ccccc2C#N)CC1 </SMILES> | {"source_smiles": "N#Cc1ccccc1NC(=O)CC[NH+]1CC(O)C(O)C1", "properties": {"plogp": {"source": -3.98, "target": -1.31, "change": 2.67}, "qed": {"source": 0.54, "target": 0.68, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.09, "target": 0.61, "change": 0.52}, "mutagenicity": ... | bbbp+plogp+qed | N#Cc1ccccc1NC(=O)CC[NH+]1CC(O)C(O)C1 | CCCNC(=O)C1CC[NH+](CCC(=O)Nc2ccccc2C#N)CC1 | {
"plogp": {
"source": -3.98,
"target": -1.31,
"change": 2.67
},
"qed": {
"source": 0.54,
"target": 0.68,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.09,
"target": 0.61,
"change": 0.52
},
"mutagenicity": {
... | 4 | train | seen | CCCNC(=O)C1CC[NH+](CCC(=O)Nc2ccccc2C#N)CC1 | bbbp+plogp+qed |
mumoinstruct:train:0e7ade7216ef4927 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(NC(=O)Nc1ccc(C(N)=O)c(Cl)c1)C(C)(C)C[NH+](C)C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> CCC(C)(C)C(C)NC(=O)Nc1ccc(C(N)=O)c(Cl)c1 </SMILES> | {"source_smiles": "CC(NC(=O)Nc1ccc(C(N)=O)c(Cl)c1)C(C)(C)C[NH+](C)C", "properties": {"plogp": {"source": -1.49, "target": 1.13, "change": 2.62}, "qed": {"source": 0.62, "target": 0.78, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.6, "target": 0.95, "change": 0.35}, "mutag... | bbbp+plogp+qed | CC(NC(=O)Nc1ccc(C(N)=O)c(Cl)c1)C(C)(C)C[NH+](C)C | CCC(C)(C)C(C)NC(=O)Nc1ccc(C(N)=O)c(Cl)c1 | {
"plogp": {
"source": -1.49,
"target": 1.13,
"change": 2.62
},
"qed": {
"source": 0.62,
"target": 0.78,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.6,
"target": 0.95,
"change": 0.35
},
"mutagenicity": {
... | 5 | train | seen | CCC(C)(C)C(C)NC(=O)Nc1ccc(C(N)=O)c(Cl)c1 | bbbp+plogp+qed |
mumoinstruct:train:af3fce4e1ef0d01b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1(CO)CCC[NH+](Cc2ccsc2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only co... | <SMILES> CC1(COc2ccccc2)CCC[NH+](Cc2ccsc2)C1 </SMILES> | {"source_smiles": "CC1(CO)CCC[NH+](Cc2ccsc2)C1", "properties": {"plogp": {"source": -3.22, "target": -0.81, "change": 2.41}, "qed": {"source": 0.79, "target": 0.9, "change": 0.11}, "drd2": {"source": 0.02, "target": 0.0, "change": -0.02}, "bbbp": {"source": 0.51, "target": 0.85, "change": 0.34}, "mutagenicity": {"sourc... | bbbp+plogp+qed | CC1(CO)CCC[NH+](Cc2ccsc2)C1 | CC1(COc2ccccc2)CCC[NH+](Cc2ccsc2)C1 | {
"plogp": {
"source": -3.22,
"target": -0.81,
"change": 2.41
},
"qed": {
"source": 0.79,
"target": 0.9,
"change": 0.11
},
"drd2": {
"source": 0.02,
"target": 0,
"change": -0.02
},
"bbbp": {
"source": 0.51,
"target": 0.85,
"change": 0.34
},
"mutagenicity... | 1 | train | seen | CC1(COc2ccccc2)CCC[NH+](Cc2ccsc2)C1 | bbbp+plogp+qed |
mumoinstruct:train:b47426278b3c89a5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CC[NH+](Cc2ccc(NC(=O)CC3Oc4ccccc4NC3=O)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> COc1ccc(NC(=O)CC2Oc3ccccc3NC2=O)cc1 </SMILES> | {"source_smiles": "CC1CC[NH+](Cc2ccc(NC(=O)CC3Oc4ccccc4NC3=O)cc2)CC1", "properties": {"plogp": {"source": -0.81, "target": 0.87, "change": 1.68}, "qed": {"source": 0.73, "target": 0.91, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.67, "target": 0.93, "change": 0.26}, "mut... | bbbp+plogp+qed | CC1CC[NH+](Cc2ccc(NC(=O)CC3Oc4ccccc4NC3=O)cc2)CC1 | COc1ccc(NC(=O)CC2Oc3ccccc3NC2=O)cc1 | {
"plogp": {
"source": -0.81,
"target": 0.87,
"change": 1.68
},
"qed": {
"source": 0.73,
"target": 0.91,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.67,
"target": 0.93,
"change": 0.26
},
"mutagenicity": {
... | 4 | train | seen | COc1ccc(NC(=O)CC2Oc3ccccc3NC2=O)cc1 | bbbp+plogp+qed |
mumoinstruct:train:a48eb3485c5c14af | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)Oc1ccccc1N1CCN(CC(O)CNC(=O)c2ccc3c(c2)C(=O)N(c2ccc([N+](=O)[O-])cc2)C3=O)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penaliz... | <SMILES> CC(C)Oc1ccccc1N1CCN(CC(O)CNC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Cl)c(Cl)c2)C3=O)CC1 </SMILES> | {"source_smiles": "CC(C)Oc1ccccc1N1CCN(CC(O)CNC(=O)c2ccc3c(c2)C(=O)N(c2ccc([N+](=O)[O-])cc2)C3=O)CC1", "properties": {"plogp": {"source": 0.6, "target": 1.61, "change": 1.01}, "qed": {"source": 0.21, "target": 0.34, "change": 0.13}, "drd2": {"source": 0.11, "target": 0.49, "change": 0.38}, "bbbp": {"source": 0.2, "targ... | bbbp+plogp+qed | CC(C)Oc1ccccc1N1CCN(CC(O)CNC(=O)c2ccc3c(c2)C(=O)N(c2ccc([N+](=O)[O-])cc2)C3=O)CC1 | CC(C)Oc1ccccc1N1CCN(CC(O)CNC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Cl)c(Cl)c2)C3=O)CC1 | {
"plogp": {
"source": 0.6,
"target": 1.61,
"change": 1.01
},
"qed": {
"source": 0.21,
"target": 0.34,
"change": 0.13
},
"drd2": {
"source": 0.11,
"target": 0.49,
"change": 0.38
},
"bbbp": {
"source": 0.2,
"target": 0.42,
"change": 0.22
},
"mutagenicity"... | 0 | train | seen | CC(C)Oc1ccccc1N1CCN(CC(O)CNC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Cl)c(Cl)c2)C3=O)CC1 | bbbp+plogp+qed |
mumoinstruct:train:971faa2c33bf51b8 | 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(C(=O)N2CCOCC2)c(F)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QE... | <SMILES> CC(Nc1nccc(N2C(=O)OCC2C(C)C)n1)c1ccc(Cl)cc1 </SMILES> | {"source_smiles": "CC(Nc1nccc(N2C(=O)OCC2C(C)C)n1)c1ccc(C(=O)N2CCOCC2)c(F)c1", "properties": {"plogp": {"source": 0.18, "target": 1.18, "change": 1.0}, "qed": {"source": 0.71, "target": 0.86, "change": 0.15}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.42, "target": 0.74, "change": 0.... | bbbp+plogp+qed | CC(Nc1nccc(N2C(=O)OCC2C(C)C)n1)c1ccc(C(=O)N2CCOCC2)c(F)c1 | CC(Nc1nccc(N2C(=O)OCC2C(C)C)n1)c1ccc(Cl)cc1 | {
"plogp": {
"source": 0.18,
"target": 1.18,
"change": 1
},
"qed": {
"source": 0.71,
"target": 0.86,
"change": 0.15
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.42,
"target": 0.74,
"change": 0.32
},
"mutagenicity": {... | 1 | train | seen | CC(Nc1nccc(N2C(=O)OCC2C(C)C)n1)c1ccc(Cl)cc1 | bbbp+plogp+qed |
mumoinstruct:train:8addffd30cdd896f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3C1C5)CC1C2Cc3ccc(O)c5c3C1(CCN2C)C4O5 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP... | <SMILES> CC1=CCC2C3Cc4ccc(O)c5c4C2(CCN3C)C1O5 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3C1C5)CC1C2Cc3ccc(O)c5c3C1(CCN2C)C4O5", "properties": {"plogp": {"source": -27.71, "target": -19.82, "change": 7.89}, "qed": {"source": 0.39, "target": 0.74, "change": 0.35}, "drd2": {"source": 0.04, "target": 0.86, "change": 0.82}, "bbbp": {"source": 0.74, "targe... | bbbp+plogp+qed | CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3C1C5)CC1C2Cc3ccc(O)c5c3C1(CCN2C)C4O5 | CC1=CCC2C3Cc4ccc(O)c5c4C2(CCN3C)C1O5 | {
"plogp": {
"source": -27.71,
"target": -19.82,
"change": 7.89
},
"qed": {
"source": 0.39,
"target": 0.74,
"change": 0.35
},
"drd2": {
"source": 0.04,
"target": 0.86,
"change": 0.82
},
"bbbp": {
"source": 0.74,
"target": 0.99,
"change": 0.25
},
"mutagen... | 1 | train | seen | CC1=CCC2C3Cc4ccc(O)c5c4C2(CCN3C)C1O5 | bbbp+plogp+qed |
mumoinstruct:train:a5ed4b7501b1c4df | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(=O)c1cccc(CNC(=O)NCC[NH+]2CCCCC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> O=C(NCC[NH+]1CCCCC1)NCc1cccc(-c2ccccc2)c1 </SMILES> | {"source_smiles": "NC(=O)c1cccc(CNC(=O)NCC[NH+]2CCCCC2)c1", "properties": {"plogp": {"source": -2.11, "target": 0.05, "change": 2.16}, "qed": {"source": 0.58, "target": 0.74, "change": 0.16}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.48, "target": 0.73, "change": 0.25}, "mutagenicity... | bbbp+plogp+qed | NC(=O)c1cccc(CNC(=O)NCC[NH+]2CCCCC2)c1 | O=C(NCC[NH+]1CCCCC1)NCc1cccc(-c2ccccc2)c1 | {
"plogp": {
"source": -2.11,
"target": 0.05,
"change": 2.16
},
"qed": {
"source": 0.58,
"target": 0.74,
"change": 0.16
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.48,
"target": 0.73,
"change": 0.25
},
"mutagenicity"... | 2 | train | seen | O=C(NCC[NH+]1CCCCC1)NCc1cccc(-c2ccccc2)c1 | bbbp+plogp+qed |
mumoinstruct:train:c9cd997306e6783e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(C2=NN=C(NC3CC3)SC2)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
You... | <SMILES> Cc1cc(C2=NN=C(NC3CC3)SC2)c(C)n1-c1ccccc1 </SMILES> | {"source_smiles": "Cc1cc(C2=NN=C(NC3CC3)SC2)c(C)n1-c1ccc(S(N)(=O)=O)cc1", "properties": {"plogp": {"source": 0.38, "target": 1.51, "change": 1.13}, "qed": {"source": 0.82, "target": 0.94, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.72, "target": 0.98, "change": 0.26}, "m... | bbbp+plogp+qed | Cc1cc(C2=NN=C(NC3CC3)SC2)c(C)n1-c1ccc(S(N)(=O)=O)cc1 | Cc1cc(C2=NN=C(NC3CC3)SC2)c(C)n1-c1ccccc1 | {
"plogp": {
"source": 0.38,
"target": 1.51,
"change": 1.13
},
"qed": {
"source": 0.82,
"target": 0.94,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.72,
"target": 0.98,
"change": 0.26
},
"mutagenicity": {
... | 4 | train | seen | Cc1cc(C2=NN=C(NC3CC3)SC2)c(C)n1-c1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:1496b7a486f87861 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(O)CC(C)(C)CNC(=O)NC1CCC[NH+](C)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> CC(O)CC(C)(C)CNC(=O)NC1CCSCC1 </SMILES> | {"source_smiles": "CC(O)CC(C)(C)CNC(=O)NC1CCC[NH+](C)C1", "properties": {"plogp": {"source": -3.8, "target": -0.43, "change": 3.37}, "qed": {"source": 0.56, "target": 0.72, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.38, "target": 0.9, "change": 0.52}, "mutagenicity": {"... | bbbp+plogp+qed | CC(O)CC(C)(C)CNC(=O)NC1CCC[NH+](C)C1 | CC(O)CC(C)(C)CNC(=O)NC1CCSCC1 | {
"plogp": {
"source": -3.8,
"target": -0.43,
"change": 3.37
},
"qed": {
"source": 0.56,
"target": 0.72,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.38,
"target": 0.9,
"change": 0.52
},
"mutagenicity": {
... | 5 | train | seen | CC(O)CC(C)(C)CNC(=O)NC1CCSCC1 | bbbp+plogp+qed |
mumoinstruct:train:8bb55c575d9538fb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=c1cc(-c2ccccc2)oc2cc(OCCN(CCO)CCO)cc(O)c12 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> O=c1cc(-c2ccccc2)oc2cc(OCCCN3CCOCC3)cc(O)c12 </SMILES> | {"source_smiles": "O=c1cc(-c2ccccc2)oc2cc(OCCN(CCO)CCO)cc(O)c12", "properties": {"plogp": {"source": 0.43, "target": 1.64, "change": 1.21}, "qed": {"source": 0.52, "target": 0.66, "change": 0.14}, "drd2": {"source": 0.05, "target": 0.35, "change": 0.3}, "bbbp": {"source": 0.39, "target": 0.82, "change": 0.43}, "mutagen... | bbbp+plogp+qed | O=c1cc(-c2ccccc2)oc2cc(OCCN(CCO)CCO)cc(O)c12 | O=c1cc(-c2ccccc2)oc2cc(OCCCN3CCOCC3)cc(O)c12 | {
"plogp": {
"source": 0.43,
"target": 1.64,
"change": 1.21
},
"qed": {
"source": 0.52,
"target": 0.66,
"change": 0.14
},
"drd2": {
"source": 0.05,
"target": 0.35,
"change": 0.3
},
"bbbp": {
"source": 0.39,
"target": 0.82,
"change": 0.43
},
"mutagenicity... | 0 | train | seen | O=c1cc(-c2ccccc2)oc2cc(OCCCN3CCOCC3)cc(O)c12 | bbbp+plogp+qed |
mumoinstruct:train:12f5402020c36843 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOc1cc(CN2CCC(Nc3nc4cc(NS(=O)(=O)c5cn(C)cn5)ccc4o3)CC2)ccc1OC </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> CCOc1cc(CN2CCC(Nc3nc4cc(Cl)ccc4o3)CC2)ccc1OC </SMILES> | {"source_smiles": "CCOc1cc(CN2CCC(Nc3nc4cc(NS(=O)(=O)c5cn(C)cn5)ccc4o3)CC2)ccc1OC", "properties": {"plogp": {"source": 1.47, "target": 2.85, "change": 1.38}, "qed": {"source": 0.31, "target": 0.59, "change": 0.28}, "drd2": {"source": 0.03, "target": 0.67, "change": 0.64}, "bbbp": {"source": 0.74, "target": 0.98, "chang... | bbbp+plogp+qed | CCOc1cc(CN2CCC(Nc3nc4cc(NS(=O)(=O)c5cn(C)cn5)ccc4o3)CC2)ccc1OC | CCOc1cc(CN2CCC(Nc3nc4cc(Cl)ccc4o3)CC2)ccc1OC | {
"plogp": {
"source": 1.47,
"target": 2.85,
"change": 1.38
},
"qed": {
"source": 0.31,
"target": 0.59,
"change": 0.28
},
"drd2": {
"source": 0.03,
"target": 0.67,
"change": 0.64
},
"bbbp": {
"source": 0.74,
"target": 0.98,
"change": 0.24
},
"mutagenicit... | 2 | train | seen | CCOc1cc(CN2CCC(Nc3nc4cc(Cl)ccc4o3)CC2)ccc1OC | bbbp+plogp+qed |
mumoinstruct:train:8bad8c075d0c998d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1nnn(-c2ccc(NS(=O)(=O)c3ccc(F)c(Cl)c3)cc2)c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> CN1CCN(c2ccc(NS(=O)(=O)c3ccc(F)c(Cl)c3)cc2)CC1 </SMILES> | {"source_smiles": "Cn1nnn(-c2ccc(NS(=O)(=O)c3ccc(F)c(Cl)c3)cc2)c1=O", "properties": {"plogp": {"source": 0.48, "target": 1.89, "change": 1.41}, "qed": {"source": 0.74, "target": 0.88, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.18, "change": 0.18}, "bbbp": {"source": 0.53, "target": 0.77, "change": 0.24}, "mut... | bbbp+plogp+qed | Cn1nnn(-c2ccc(NS(=O)(=O)c3ccc(F)c(Cl)c3)cc2)c1=O | CN1CCN(c2ccc(NS(=O)(=O)c3ccc(F)c(Cl)c3)cc2)CC1 | {
"plogp": {
"source": 0.48,
"target": 1.89,
"change": 1.41
},
"qed": {
"source": 0.74,
"target": 0.88,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0.18,
"change": 0.18
},
"bbbp": {
"source": 0.53,
"target": 0.77,
"change": 0.24
},
"mutagenicity":... | 4 | train | seen | CN1CCN(c2ccc(NS(=O)(=O)c3ccc(F)c(Cl)c3)cc2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:a18f7d4eb8dafe61 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNC(=O)c1ccc(OC)c(NC(=O)NC2CCC([NH+](C)C)C2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> CNC(=O)c1ccc(OC)c(NC(=O)NC2CCCC(C)C2)c1 </SMILES> | {"source_smiles": "CNC(=O)c1ccc(OC)c(NC(=O)NC2CCC([NH+](C)C)C2)c1", "properties": {"plogp": {"source": -2.13, "target": 0.79, "change": 2.92}, "qed": {"source": 0.62, "target": 0.8, "change": 0.18}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.67, "target": 0.95, "change": 0.28}, "muta... | bbbp+plogp+qed | CNC(=O)c1ccc(OC)c(NC(=O)NC2CCC([NH+](C)C)C2)c1 | CNC(=O)c1ccc(OC)c(NC(=O)NC2CCCC(C)C2)c1 | {
"plogp": {
"source": -2.13,
"target": 0.79,
"change": 2.92
},
"qed": {
"source": 0.62,
"target": 0.8,
"change": 0.18
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.67,
"target": 0.95,
"change": 0.28
},
"mutagenicity"... | 0 | train | seen | CNC(=O)c1ccc(OC)c(NC(=O)NC2CCCC(C)C2)c1 | bbbp+plogp+qed |
mumoinstruct:train:e7a4df94c0e6832d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OC(COc1ccc(F)cc1)CN1CCN(CC(O)COc2ccc(F)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> OC(COc1ccc(F)cc1)CN1CCN(Cc2ccc(Cl)cc2)CC1 </SMILES> | {"source_smiles": "OC(COc1ccc(F)cc1)CN1CCN(CC(O)COc2ccc(F)cc2)CC1", "properties": {"plogp": {"source": -0.01, "target": 1.48, "change": 1.49}, "qed": {"source": 0.61, "target": 0.8, "change": 0.19}, "drd2": {"source": 0.04, "target": 0.36, "change": 0.32}, "bbbp": {"source": 0.72, "target": 0.92, "change": 0.2}, "mutag... | bbbp+plogp+qed | OC(COc1ccc(F)cc1)CN1CCN(CC(O)COc2ccc(F)cc2)CC1 | OC(COc1ccc(F)cc1)CN1CCN(Cc2ccc(Cl)cc2)CC1 | {
"plogp": {
"source": -0.01,
"target": 1.48,
"change": 1.49
},
"qed": {
"source": 0.61,
"target": 0.8,
"change": 0.19
},
"drd2": {
"source": 0.04,
"target": 0.36,
"change": 0.32
},
"bbbp": {
"source": 0.72,
"target": 0.92,
"change": 0.2
},
"mutagenicity... | 0 | train | seen | OC(COc1ccc(F)cc1)CN1CCN(Cc2ccc(Cl)cc2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:73d994a00a9f4a44 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+]1CCN(C(C)CNC(=O)CCC2CCN(C(C)=O)CC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CC(=O)N1CCC(CCC(=O)NCC(C)N2CCCC(C)C2)CC1 </SMILES> | {"source_smiles": "CC[NH+]1CCN(C(C)CNC(=O)CCC2CCN(C(C)=O)CC2)CC1", "properties": {"plogp": {"source": -2.69, "target": 0.08, "change": 2.77}, "qed": {"source": 0.66, "target": 0.81, "change": 0.15}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.36, "target": 0.94, "change": 0.58}, "mutag... | bbbp+plogp+qed | CC[NH+]1CCN(C(C)CNC(=O)CCC2CCN(C(C)=O)CC2)CC1 | CC(=O)N1CCC(CCC(=O)NCC(C)N2CCCC(C)C2)CC1 | {
"plogp": {
"source": -2.69,
"target": 0.08,
"change": 2.77
},
"qed": {
"source": 0.66,
"target": 0.81,
"change": 0.15
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.36,
"target": 0.94,
"change": 0.58
},
"mutagenicity"... | 5 | train | seen | CC(=O)N1CCC(CCC(=O)NCC(C)N2CCCC(C)C2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:508ae79e79a42c92 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(-c3ccc(N4CCOCC4)c(=O)cc3)cc2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> CC(=O)NCC1CN(c2ccc(C3C4COCC43)cc2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(-c3ccc(N4CCOCC4)c(=O)cc3)cc2)C(=O)O1", "properties": {"plogp": {"source": -3.42, "target": -1.09, "change": 2.33}, "qed": {"source": 0.79, "target": 0.91, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.36, "target": 0.96, "change": 0.6}... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(-c3ccc(N4CCOCC4)c(=O)cc3)cc2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(C3C4COCC43)cc2)C(=O)O1 | {
"plogp": {
"source": -3.42,
"target": -1.09,
"change": 2.33
},
"qed": {
"source": 0.79,
"target": 0.91,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.36,
"target": 0.96,
"change": 0.6
},
"mutagenicity": {
... | 2 | train | seen | CC(=O)NCC1CN(c2ccc(C3C4COCC43)cc2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:0a389f397121a47b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1cncc1C[NH+](C)CC(C)(C)O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only con... | <SMILES> Cn1cncc1C[NH+](CC(C)(C)O)c1ccccc1 </SMILES> | {"source_smiles": "Cn1cncc1C[NH+](C)CC(C)(C)O", "properties": {"plogp": {"source": -3.99, "target": -2.3, "change": 1.69}, "qed": {"source": 0.67, "target": 0.84, "change": 0.17}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.14, "target": 0.51, "change": 0.37}, "mutagenicity": {"source... | bbbp+plogp+qed | Cn1cncc1C[NH+](C)CC(C)(C)O | Cn1cncc1C[NH+](CC(C)(C)O)c1ccccc1 | {
"plogp": {
"source": -3.99,
"target": -2.3,
"change": 1.69
},
"qed": {
"source": 0.67,
"target": 0.84,
"change": 0.17
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.14,
"target": 0.51,
"change": 0.37
},
"mutagenicity... | 0 | train | seen | Cn1cncc1C[NH+](CC(C)(C)O)c1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:7ce2d584de8b0c99 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1cc(O)cc(O)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> Cc1ccc(CN2C(=O)C(=O)c3cc(C(N)=O)ccc32)cc1C </SMILES> | {"source_smiles": "NC(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1cc(O)cc(O)c1", "properties": {"plogp": {"source": 0.0, "target": 1.18, "change": 1.18}, "qed": {"source": 0.73, "target": 0.88, "change": 0.15}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.47, "target": 0.94, "change": 0.47}, "mutagen... | bbbp+plogp+qed | NC(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1cc(O)cc(O)c1 | Cc1ccc(CN2C(=O)C(=O)c3cc(C(N)=O)ccc32)cc1C | {
"plogp": {
"source": 0,
"target": 1.18,
"change": 1.18
},
"qed": {
"source": 0.73,
"target": 0.88,
"change": 0.15
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.47,
"target": 0.94,
"change": 0.47
},
"mutagenicity": {... | 1 | train | seen | Cc1ccc(CN2C(=O)C(=O)c3cc(C(N)=O)ccc32)cc1C | bbbp+plogp+qed |
mumoinstruct:train:0379db8f8edcd230 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> [NH3+]C1CCCCCC1C(=O)NCC(=O)[O-] </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should onl... | <SMILES> [NH3+]C1CCCCCC1C(=O)NCC1CCCCC1 </SMILES> | {"source_smiles": "[NH3+]C1CCCCCC1C(=O)NCC(=O)[O-]", "properties": {"plogp": {"source": -7.88, "target": -4.22, "change": 3.66}, "qed": {"source": 0.53, "target": 0.74, "change": 0.21}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.39, "target": 0.82, "change": 0.43}, "mutagenicity": {"sou... | bbbp+plogp+qed | [NH3+]C1CCCCCC1C(=O)NCC(=O)[O-] | [NH3+]C1CCCCCC1C(=O)NCC1CCCCC1 | {
"plogp": {
"source": -7.88,
"target": -4.22,
"change": 3.66
},
"qed": {
"source": 0.53,
"target": 0.74,
"change": 0.21
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.39,
"target": 0.82,
"change": 0.43
},
"mutagenicity": {
... | 4 | train | seen | [NH3+]C1CCCCCC1C(=O)NCC1CCCCC1 | bbbp+plogp+qed |
mumoinstruct:train:8e1473524ba1e8c2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CC(c2ccc(N3CC(CNC(C)=O)OC3=O)cc2F)=NO1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> CC(=O)NCC1CN(c2cccc(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CC(c2ccc(N3CC(CNC(C)=O)OC3=O)cc2F)=NO1", "properties": {"plogp": {"source": -1.36, "target": -0.03, "change": 1.33}, "qed": {"source": 0.75, "target": 0.88, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.55, "target": 0.98, "change": 0.43}, "mut... | bbbp+plogp+qed | CC(=O)NCC1CC(c2ccc(N3CC(CNC(C)=O)OC3=O)cc2F)=NO1 | CC(=O)NCC1CN(c2cccc(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.36,
"target": -0.03,
"change": 1.33
},
"qed": {
"source": 0.75,
"target": 0.88,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.55,
"target": 0.98,
"change": 0.43
},
"mutagenicity": {
... | 2 | train | seen | CC(=O)NCC1CN(c2cccc(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:f3b5575d10de28e5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(O)C([NH3+])CNC(=O)C1Cc2ccccc2S1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> CC(C)C([NH3+])CNC(=O)C1Cc2ccccc2S1 </SMILES> | {"source_smiles": "CC(O)C([NH3+])CNC(=O)C1Cc2ccccc2S1", "properties": {"plogp": {"source": -2.86, "target": -1.69, "change": 1.17}, "qed": {"source": 0.71, "target": 0.86, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.38, "target": 0.8, "change": 0.42}, "mutagenicity": {"s... | bbbp+plogp+qed | CC(O)C([NH3+])CNC(=O)C1Cc2ccccc2S1 | CC(C)C([NH3+])CNC(=O)C1Cc2ccccc2S1 | {
"plogp": {
"source": -2.86,
"target": -1.69,
"change": 1.17
},
"qed": {
"source": 0.71,
"target": 0.86,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.38,
"target": 0.8,
"change": 0.42
},
"mutagenicity": {
... | 2 | train | seen | CC(C)C([NH3+])CNC(=O)C1Cc2ccccc2S1 | bbbp+plogp+qed |
mumoinstruct:train:406c6f19e1921155 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Cc1ccc(N2CCC([NH+]3CCSCC3)CC2)cc1)NCCc1cccc(F)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> CC1CCN(c2ccc(CC(=O)NCCc3cccc(F)c3)cc2)CC1 </SMILES> | {"source_smiles": "O=C(Cc1ccc(N2CCC([NH+]3CCSCC3)CC2)cc1)NCCc1cccc(F)c1", "properties": {"plogp": {"source": -0.15, "target": 2.58, "change": 2.73}, "qed": {"source": 0.69, "target": 0.85, "change": 0.16}, "drd2": {"source": 0.02, "target": 0.0, "change": -0.02}, "bbbp": {"source": 0.51, "target": 0.98, "change": 0.47}... | bbbp+plogp+qed | O=C(Cc1ccc(N2CCC([NH+]3CCSCC3)CC2)cc1)NCCc1cccc(F)c1 | CC1CCN(c2ccc(CC(=O)NCCc3cccc(F)c3)cc2)CC1 | {
"plogp": {
"source": -0.15,
"target": 2.58,
"change": 2.73
},
"qed": {
"source": 0.69,
"target": 0.85,
"change": 0.16
},
"drd2": {
"source": 0.02,
"target": 0,
"change": -0.02
},
"bbbp": {
"source": 0.51,
"target": 0.98,
"change": 0.47
},
"mutagenicity... | 1 | train | seen | CC1CCN(c2ccc(CC(=O)NCCc3cccc(F)c3)cc2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:c18d45ed955caa48 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC[NH2+]C(C[NH+](C)C)C1CCOC2(CCSCC2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> CCC[NH2+]C(C1CCCC1)C1CCOC2(CCSCC2)C1 </SMILES> | {"source_smiles": "CCC[NH2+]C(C[NH+](C)C)C1CCOC2(CCSCC2)C1", "properties": {"plogp": {"source": -5.06, "target": -1.8, "change": 3.26}, "qed": {"source": 0.73, "target": 0.84, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.62, "target": 0.94, "change": 0.32}, "mutagenici... | bbbp+plogp+qed | CCC[NH2+]C(C[NH+](C)C)C1CCOC2(CCSCC2)C1 | CCC[NH2+]C(C1CCCC1)C1CCOC2(CCSCC2)C1 | {
"plogp": {
"source": -5.06,
"target": -1.8,
"change": 3.26
},
"qed": {
"source": 0.73,
"target": 0.84,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.62,
"target": 0.94,
"change": 0.32
},
"mutagenicity... | 4 | train | seen | CCC[NH2+]C(C1CCCC1)C1CCOC2(CCSCC2)C1 | bbbp+plogp+qed |
mumoinstruct:train:a085e826306a8d37 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1=CC(C(=O)N2CCOC(CC[NH+](C)C)C2)N=N1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> CC1=CC(C(=O)N2CCOC(Cc3ccc(C)s3)C2)N=N1 </SMILES> | {"source_smiles": "CC1=CC(C(=O)N2CCOC(CC[NH+](C)C)C2)N=N1", "properties": {"plogp": {"source": -4.28, "target": -0.99, "change": 3.29}, "qed": {"source": 0.75, "target": 0.86, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.36, "target": 0.97, "change": 0.61}, "mutagenicity"... | bbbp+plogp+qed | CC1=CC(C(=O)N2CCOC(CC[NH+](C)C)C2)N=N1 | CC1=CC(C(=O)N2CCOC(Cc3ccc(C)s3)C2)N=N1 | {
"plogp": {
"source": -4.28,
"target": -0.99,
"change": 3.29
},
"qed": {
"source": 0.75,
"target": 0.86,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.36,
"target": 0.97,
"change": 0.61
},
"mutagenicity": {
... | 4 | train | seen | CC1=CC(C(=O)N2CCOC(Cc3ccc(C)s3)C2)N=N1 | bbbp+plogp+qed |
mumoinstruct:train:3f35109e5f7d6991 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)CC([NH3+])c1ccoc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain... | <SMILES> CN(CC([NH3+])c1ccoc1)c1ccccc1 </SMILES> | {"source_smiles": "CN(C)CC([NH3+])c1ccoc1", "properties": {"plogp": {"source": -2.81, "target": -0.83, "change": 1.98}, "qed": {"source": 0.67, "target": 0.85, "change": 0.18}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.38, "target": 0.76, "change": 0.38}, "mutagenicity": {"source": ... | bbbp+plogp+qed | CN(C)CC([NH3+])c1ccoc1 | CN(CC([NH3+])c1ccoc1)c1ccccc1 | {
"plogp": {
"source": -2.81,
"target": -0.83,
"change": 1.98
},
"qed": {
"source": 0.67,
"target": 0.85,
"change": 0.18
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.38,
"target": 0.76,
"change": 0.38
},
"mutagenicit... | 1 | train | seen | CN(CC([NH3+])c1ccoc1)c1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:05da1de18ce000d7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1=NN(c2ccc(C(=O)[O-])cc2)C(=O)C1=Cc1ccccc1OCC(=O)[O-] </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> CC1=NN(c2ccccc2)C(=O)C1=Cc1ccc(OCC(=O)[O-])cc1 </SMILES> | {"source_smiles": "CC1=NN(c2ccc(C(=O)[O-])cc2)C(=O)C1=Cc1ccccc1OCC(=O)[O-]", "properties": {"plogp": {"source": -1.46, "target": 0.27, "change": 1.73}, "qed": {"source": 0.65, "target": 0.78, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.48, "target": 0.72, "change": 0.24}... | bbbp+plogp+qed | CC1=NN(c2ccc(C(=O)[O-])cc2)C(=O)C1=Cc1ccccc1OCC(=O)[O-] | CC1=NN(c2ccccc2)C(=O)C1=Cc1ccc(OCC(=O)[O-])cc1 | {
"plogp": {
"source": -1.46,
"target": 0.27,
"change": 1.73
},
"qed": {
"source": 0.65,
"target": 0.78,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.48,
"target": 0.72,
"change": 0.24
},
"mutagenicity": {
... | 0 | train | seen | CC1=NN(c2ccccc2)C(=O)C1=Cc1ccc(OCC(=O)[O-])cc1 | bbbp+plogp+qed |
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