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:ee40cf7914012da5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)[NH+](CCNC(=O)C1CCN(C(=O)c2ccsc2)CC1)C(C)C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> Cc1ccc(CNC(=O)C2CCN(C(=O)c3ccsc3)CC2)cc1 </SMILES> | {"source_smiles": "CC(C)[NH+](CCNC(=O)C1CCN(C(=O)c2ccsc2)CC1)C(C)C", "properties": {"plogp": {"source": -0.71, "target": 2.03, "change": 2.74}, "qed": {"source": 0.77, "target": 0.93, "change": 0.16}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.53, "target": 0.96, "change": 0.43}, "mu... | bbbp+plogp+qed | CC(C)[NH+](CCNC(=O)C1CCN(C(=O)c2ccsc2)CC1)C(C)C | Cc1ccc(CNC(=O)C2CCN(C(=O)c3ccsc3)CC2)cc1 | {
"plogp": {
"source": -0.71,
"target": 2.03,
"change": 2.74
},
"qed": {
"source": 0.77,
"target": 0.93,
"change": 0.16
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.53,
"target": 0.96,
"change": 0.43
},
"mutagenicity... | 5 | train | seen | Cc1ccc(CNC(=O)C2CCN(C(=O)c3ccsc3)CC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:c772570011ab4c27 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)C1COCC1(C)C(=O)[O-] </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only c... | <SMILES> C[NH+](c1ccccc1)C1COCC1(C)C(=O)[O-] </SMILES> | {"source_smiles": "C[NH+](C)C1COCC1(C)C(=O)[O-]", "properties": {"plogp": {"source": -6.6, "target": -4.67, "change": 1.93}, "qed": {"source": 0.49, "target": 0.73, "change": 0.24}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.13, "target": 0.46, "change": 0.33}, "mutagenicity": {"source"... | bbbp+plogp+qed | C[NH+](C)C1COCC1(C)C(=O)[O-] | C[NH+](c1ccccc1)C1COCC1(C)C(=O)[O-] | {
"plogp": {
"source": -6.6,
"target": -4.67,
"change": 1.93
},
"qed": {
"source": 0.49,
"target": 0.73,
"change": 0.24
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.13,
"target": 0.46,
"change": 0.33
},
"mutagenicity": {
... | 1 | train | seen | C[NH+](c1ccccc1)C1COCC1(C)C(=O)[O-] | bbbp+plogp+qed |
mumoinstruct:train:ca56620a32a1d2db | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cc(C[NH+]2CCCC(N(C)CC[NH+](C)C)C2)c(C)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> CCn1cc(C[NH+]2CCCC(N(C)Cc3ccc(C)s3)C2)c(C)n1 </SMILES> | {"source_smiles": "CCn1cc(C[NH+]2CCCC(N(C)CC[NH+](C)C)C2)c(C)n1", "properties": {"plogp": {"source": -5.16, "target": -1.64, "change": 3.52}, "qed": {"source": 0.67, "target": 0.87, "change": 0.2}, "drd2": {"source": 0.04, "target": 0.06, "change": 0.02}, "bbbp": {"source": 0.66, "target": 0.89, "change": 0.23}, "mutag... | bbbp+plogp+qed | CCn1cc(C[NH+]2CCCC(N(C)CC[NH+](C)C)C2)c(C)n1 | CCn1cc(C[NH+]2CCCC(N(C)Cc3ccc(C)s3)C2)c(C)n1 | {
"plogp": {
"source": -5.16,
"target": -1.64,
"change": 3.52
},
"qed": {
"source": 0.67,
"target": 0.87,
"change": 0.2
},
"drd2": {
"source": 0.04,
"target": 0.06,
"change": 0.02
},
"bbbp": {
"source": 0.66,
"target": 0.89,
"change": 0.23
},
"mutagenici... | 5 | train | seen | CCn1cc(C[NH+]2CCCC(N(C)Cc3ccc(C)s3)C2)c(C)n1 | bbbp+plogp+qed |
mumoinstruct:train:a845a089c1ecdae5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(c1ccc(F)c(F)c1)N1CC(CO)C(C[NH+]2CCC(CO)CC2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> CCC1CN(C(=O)c2ccc(F)c(F)c2)CC1CO </SMILES> | {"source_smiles": "O=C(c1ccc(F)c(F)c1)N1CC(CO)C(C[NH+]2CCC(CO)CC2)C1", "properties": {"plogp": {"source": -3.03, "target": 0.07, "change": 3.1}, "qed": {"source": 0.68, "target": 0.91, "change": 0.23}, "drd2": {"source": 0.03, "target": 0.0, "change": -0.03}, "bbbp": {"source": 0.38, "target": 0.99, "change": 0.61}, "m... | bbbp+plogp+qed | O=C(c1ccc(F)c(F)c1)N1CC(CO)C(C[NH+]2CCC(CO)CC2)C1 | CCC1CN(C(=O)c2ccc(F)c(F)c2)CC1CO | {
"plogp": {
"source": -3.03,
"target": 0.07,
"change": 3.1
},
"qed": {
"source": 0.68,
"target": 0.91,
"change": 0.23
},
"drd2": {
"source": 0.03,
"target": 0,
"change": -0.03
},
"bbbp": {
"source": 0.38,
"target": 0.99,
"change": 0.61
},
"mutagenicity"... | 4 | train | seen | CCC1CN(C(=O)c2ccc(F)c(F)c2)CC1CO | bbbp+plogp+qed |
mumoinstruct:train:60533c80fa02cb34 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1noc(CC)c1CNC(=O)c1ccc(S(=O)(=O)N(C)C)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> CCc1noc(CC)c1CNC(=O)c1ccc(Cl)cc1 </SMILES> | {"source_smiles": "CCc1noc(CC)c1CNC(=O)c1ccc(S(=O)(=O)N(C)C)cc1", "properties": {"plogp": {"source": 0.59, "target": 1.76, "change": 1.17}, "qed": {"source": 0.81, "target": 0.92, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.7, "target": 0.95, "change": 0.25}, "mutageni... | bbbp+plogp+qed | CCc1noc(CC)c1CNC(=O)c1ccc(S(=O)(=O)N(C)C)cc1 | CCc1noc(CC)c1CNC(=O)c1ccc(Cl)cc1 | {
"plogp": {
"source": 0.59,
"target": 1.76,
"change": 1.17
},
"qed": {
"source": 0.81,
"target": 0.92,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.7,
"target": 0.95,
"change": 0.25
},
"mutagenicity": ... | 4 | train | seen | CCc1noc(CC)c1CNC(=O)c1ccc(Cl)cc1 | bbbp+plogp+qed |
mumoinstruct:train:132fa9c10939ddd9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CC(C)(C)NS3(=O)=O)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> CC(=O)NCC1CN(c2ccc(-n3cccn3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CC(C)(C)NS3(=O)=O)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -1.68, "target": -0.3, "change": 1.38}, "qed": {"source": 0.77, "target": 0.93, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.36, "target": 0.92, "change": 0.56}, ... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CC(C)(C)NS3(=O)=O)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(-n3cccn3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.68,
"target": -0.3,
"change": 1.38
},
"qed": {
"source": 0.77,
"target": 0.93,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.36,
"target": 0.92,
"change": 0.56
},
"mutagenicity": {
... | 4 | train | seen | CC(=O)NCC1CN(c2ccc(-n3cccn3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:af41ce272e470631 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CC[NH+](C)CC3)CC2)cc1OC </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1OC </SMILES> | {"source_smiles": "COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CC[NH+](C)CC3)CC2)cc1OC", "properties": {"plogp": {"source": -1.88, "target": 1.43, "change": 3.31}, "qed": {"source": 0.7, "target": 0.85, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.19, "target": 0.98, "change": 0.79}, "... | bbbp+plogp+qed | COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CC[NH+](C)CC3)CC2)cc1OC | COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1OC | {
"plogp": {
"source": -1.88,
"target": 1.43,
"change": 3.31
},
"qed": {
"source": 0.7,
"target": 0.85,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.19,
"target": 0.98,
"change": 0.79
},
"mutagenicity": {
... | 2 | train | seen | COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1OC | bbbp+plogp+qed |
mumoinstruct:train:3ec736d954430daf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(OC)c(NC(=O)NC2CCC[NH+](C)C2)cc1F </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> COc1cc(OC)c(NC(=O)NC2CCCC2)cc1F </SMILES> | {"source_smiles": "COc1cc(OC)c(NC(=O)NC2CCC[NH+](C)C2)cc1F", "properties": {"plogp": {"source": -2.14, "target": 1.83, "change": 3.97}, "qed": {"source": 0.76, "target": 0.89, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.78, "target": 0.99, "change": 0.21}, "mutagenici... | bbbp+plogp+qed | COc1cc(OC)c(NC(=O)NC2CCC[NH+](C)C2)cc1F | COc1cc(OC)c(NC(=O)NC2CCCC2)cc1F | {
"plogp": {
"source": -2.14,
"target": 1.83,
"change": 3.97
},
"qed": {
"source": 0.76,
"target": 0.89,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.78,
"target": 0.99,
"change": 0.21
},
"mutagenicity... | 0 | train | seen | COc1cc(OC)c(NC(=O)NC2CCCC2)cc1F | bbbp+plogp+qed |
mumoinstruct:train:e9df980c2d2d999b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1Cc2ccc(NS(=O)(=O)c3ccc4c(c3)NC(=O)CO4)cc2N1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CCc1cccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)c1 </SMILES> | {"source_smiles": "O=C1Cc2ccc(NS(=O)(=O)c3ccc4c(c3)NC(=O)CO4)cc2N1", "properties": {"plogp": {"source": 0.06, "target": 1.21, "change": 1.15}, "qed": {"source": 0.76, "target": 0.9, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.47, "target": 0.77, "change": 0.3}, "mutageni... | bbbp+plogp+qed | O=C1Cc2ccc(NS(=O)(=O)c3ccc4c(c3)NC(=O)CO4)cc2N1 | CCc1cccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)c1 | {
"plogp": {
"source": 0.06,
"target": 1.21,
"change": 1.15
},
"qed": {
"source": 0.76,
"target": 0.9,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.47,
"target": 0.77,
"change": 0.3
},
"mutagenicity": {
"... | 1 | train | seen | CCc1cccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)c1 | bbbp+plogp+qed |
mumoinstruct:train:158500d10835d357 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1n[nH]cc1C[NH+]1CCC(C(O)C(F)(F)F)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> Cc1ncccc1C[NH+]1CCC(C(O)C(F)(F)F)CC1 </SMILES> | {"source_smiles": "Cc1n[nH]cc1C[NH+]1CCC(C(O)C(F)(F)F)CC1", "properties": {"plogp": {"source": -3.7, "target": -2.44, "change": 1.26}, "qed": {"source": 0.75, "target": 0.87, "change": 0.12}, "drd2": {"source": 0.03, "target": 0.02, "change": -0.01}, "bbbp": {"source": 0.56, "target": 0.82, "change": 0.26}, "mutagenici... | bbbp+plogp+qed | Cc1n[nH]cc1C[NH+]1CCC(C(O)C(F)(F)F)CC1 | Cc1ncccc1C[NH+]1CCC(C(O)C(F)(F)F)CC1 | {
"plogp": {
"source": -3.7,
"target": -2.44,
"change": 1.26
},
"qed": {
"source": 0.75,
"target": 0.87,
"change": 0.12
},
"drd2": {
"source": 0.03,
"target": 0.02,
"change": -0.01
},
"bbbp": {
"source": 0.56,
"target": 0.82,
"change": 0.26
},
"mutagenic... | 2 | train | seen | Cc1ncccc1C[NH+]1CCC(C(O)C(F)(F)F)CC1 | bbbp+plogp+qed |
mumoinstruct:train:3d46c4ab78825de6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(C)cc1CC(=O)NCCC[NH+](C)C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> CCCNC(=O)Cc1cc(C)ccc1OC </SMILES> | {"source_smiles": "COc1ccc(C)cc1CC(=O)NCCC[NH+](C)C", "properties": {"plogp": {"source": -1.25, "target": 1.57, "change": 2.82}, "qed": {"source": 0.69, "target": 0.83, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.39, "target": 0.96, "change": 0.57}, "mutagenicity": {"sou... | bbbp+plogp+qed | COc1ccc(C)cc1CC(=O)NCCC[NH+](C)C | CCCNC(=O)Cc1cc(C)ccc1OC | {
"plogp": {
"source": -1.25,
"target": 1.57,
"change": 2.82
},
"qed": {
"source": 0.69,
"target": 0.83,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.39,
"target": 0.96,
"change": 0.57
},
"mutagenicity": {
... | 0 | train | seen | CCCNC(=O)Cc1cc(C)ccc1OC | bbbp+plogp+qed |
mumoinstruct:train:8736e4c9d5f71901 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(NC(=O)C(=O)NC2CC[NH+]3CCCCC23)c2ncccc2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> Cc1cc(NC(=O)C(=O)NC2CCCCC2)c2ncccc2c1 </SMILES> | {"source_smiles": "Cc1cc(NC(=O)C(=O)NC2CC[NH+]3CCCCC23)c2ncccc2c1", "properties": {"plogp": {"source": -2.6, "target": 1.59, "change": 4.19}, "qed": {"source": 0.7, "target": 0.84, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.51, "target": 0.97, "change": 0.46}, "mutageni... | bbbp+plogp+qed | Cc1cc(NC(=O)C(=O)NC2CC[NH+]3CCCCC23)c2ncccc2c1 | Cc1cc(NC(=O)C(=O)NC2CCCCC2)c2ncccc2c1 | {
"plogp": {
"source": -2.6,
"target": 1.59,
"change": 4.19
},
"qed": {
"source": 0.7,
"target": 0.84,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.51,
"target": 0.97,
"change": 0.46
},
"mutagenicity": {
... | 0 | train | seen | Cc1cc(NC(=O)C(=O)NC2CCCCC2)c2ncccc2c1 | bbbp+plogp+qed |
mumoinstruct:train:68cb0682689f07fe | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCC1CCCO1)c1cccc2c1NC(c1cc([N+](=O)[O-])ccc1O)C1CC=CC21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase ... | <SMILES> O=C(NCC1CCCO1)c1cccc2c1NC(c1ccc(Br)cc1)C1CC=CC21 </SMILES> | {"source_smiles": "O=C(NCC1CCCO1)c1cccc2c1NC(c1cc([N+](=O)[O-])ccc1O)C1CC=CC21", "properties": {"plogp": {"source": 0.37, "target": 1.41, "change": 1.04}, "qed": {"source": 0.37, "target": 0.63, "change": 0.26}, "drd2": {"source": 0.01, "target": 0.06, "change": 0.05}, "bbbp": {"source": 0.66, "target": 0.98, "change":... | bbbp+plogp+qed | O=C(NCC1CCCO1)c1cccc2c1NC(c1cc([N+](=O)[O-])ccc1O)C1CC=CC21 | O=C(NCC1CCCO1)c1cccc2c1NC(c1ccc(Br)cc1)C1CC=CC21 | {
"plogp": {
"source": 0.37,
"target": 1.41,
"change": 1.04
},
"qed": {
"source": 0.37,
"target": 0.63,
"change": 0.26
},
"drd2": {
"source": 0.01,
"target": 0.06,
"change": 0.05
},
"bbbp": {
"source": 0.66,
"target": 0.98,
"change": 0.32
},
"mutagenicit... | 5 | train | seen | O=C(NCC1CCCO1)c1cccc2c1NC(c1ccc(Br)cc1)C1CC=CC21 | bbbp+plogp+qed |
mumoinstruct:train:60bf35172280d2ef | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COCCCn1c(=[NH2+])c(C(=O)N2CC[NH+](C)CC2)cc2c(=O)n3cccc(C)c3nc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and incre... | <SMILES> CCN(CC)C(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCCOC)c1=[NH2+] </SMILES> | {"source_smiles": "COCCCn1c(=[NH2+])c(C(=O)N2CC[NH+](C)CC2)cc2c(=O)n3cccc(C)c3nc21", "properties": {"plogp": {"source": -4.14, "target": -1.41, "change": 2.73}, "qed": {"source": 0.35, "target": 0.45, "change": 0.1}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.11, "target": 0.7, "change"... | bbbp+plogp+qed | COCCCn1c(=[NH2+])c(C(=O)N2CC[NH+](C)CC2)cc2c(=O)n3cccc(C)c3nc21 | CCN(CC)C(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCCOC)c1=[NH2+] | {
"plogp": {
"source": -4.14,
"target": -1.41,
"change": 2.73
},
"qed": {
"source": 0.35,
"target": 0.45,
"change": 0.1
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.11,
"target": 0.7,
"change": 0.59
},
"mutagenicity": {
... | 4 | train | seen | CCN(CC)C(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCCOC)c1=[NH2+] | bbbp+plogp+qed |
mumoinstruct:train:6c42d7c4305d1c91 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1[NH2+]CCC1C(=O)N(C)CCO </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only cont... | <SMILES> CC1[NH2+]CCC1C(=O)N(CCO)C1CCCCC1 </SMILES> | {"source_smiles": "CC1[NH2+]CCC1C(=O)N(C)CCO", "properties": {"plogp": {"source": -4.65, "target": -2.82, "change": 1.83}, "qed": {"source": 0.56, "target": 0.75, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.26, "target": 0.54, "change": 0.28}, "mutagenicity": {"source": ... | bbbp+plogp+qed | CC1[NH2+]CCC1C(=O)N(C)CCO | CC1[NH2+]CCC1C(=O)N(CCO)C1CCCCC1 | {
"plogp": {
"source": -4.65,
"target": -2.82,
"change": 1.83
},
"qed": {
"source": 0.56,
"target": 0.75,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.26,
"target": 0.54,
"change": 0.28
},
"mutagenicity": {
... | 5 | train | seen | CC1[NH2+]CCC1C(=O)N(CCO)C1CCCCC1 | bbbp+plogp+qed |
mumoinstruct:train:25ae10645aa930f0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(NC(=O)C[NH+](C)C)c1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only c... | <SMILES> CC(CC(=O)NC(C)c1ccccc1)c1ccccc1 </SMILES> | {"source_smiles": "CC(NC(=O)C[NH+](C)C)c1ccccc1", "properties": {"plogp": {"source": -1.89, "target": 2.17, "change": 4.06}, "qed": {"source": 0.72, "target": 0.87, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.66, "target": 0.92, "change": 0.26}, "mutagenicity": {"source"... | bbbp+plogp+qed | CC(NC(=O)C[NH+](C)C)c1ccccc1 | CC(CC(=O)NC(C)c1ccccc1)c1ccccc1 | {
"plogp": {
"source": -1.89,
"target": 2.17,
"change": 4.06
},
"qed": {
"source": 0.72,
"target": 0.87,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.66,
"target": 0.92,
"change": 0.26
},
"mutagenicity": {
... | 4 | train | seen | CC(CC(=O)NC(C)c1ccccc1)c1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:414dd4e46c9fe215 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCc1cc(=O)[nH]c2ccccc12)Nc1ccc(-n2ccnn2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CC(C)(C)c1ccc(NC(=O)NCc2cc(=O)[nH]c3ccccc23)cc1 </SMILES> | {"source_smiles": "O=C(NCc1cc(=O)[nH]c2ccccc12)Nc1ccc(-n2ccnn2)cc1", "properties": {"plogp": {"source": 1.03, "target": 2.58, "change": 1.55}, "qed": {"source": 0.52, "target": 0.66, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.68, "target": 0.92, "change": 0.24}, "mutage... | bbbp+plogp+qed | O=C(NCc1cc(=O)[nH]c2ccccc12)Nc1ccc(-n2ccnn2)cc1 | CC(C)(C)c1ccc(NC(=O)NCc2cc(=O)[nH]c3ccccc23)cc1 | {
"plogp": {
"source": 1.03,
"target": 2.58,
"change": 1.55
},
"qed": {
"source": 0.52,
"target": 0.66,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.68,
"target": 0.92,
"change": 0.24
},
"mutagenicity": {
... | 1 | train | seen | CC(C)(C)c1ccc(NC(=O)NCc2cc(=O)[nH]c3ccccc23)cc1 | bbbp+plogp+qed |
mumoinstruct:train:bf2ed7c00364bce9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(C(=O)NC(C)C[NH+]2CCCC2)sc1C#CCN </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> Cc1cc(C(=O)NC(C)C2CCCCC2)sc1C#CCN </SMILES> | {"source_smiles": "Cc1cc(C(=O)NC(C)C[NH+]2CCCC2)sc1C#CCN", "properties": {"plogp": {"source": -3.39, "target": 0.32, "change": 3.71}, "qed": {"source": 0.69, "target": 0.84, "change": 0.15}, "drd2": {"source": 0.02, "target": 0.0, "change": -0.02}, "bbbp": {"source": 0.28, "target": 0.88, "change": 0.6}, "mutagenicity"... | bbbp+plogp+qed | Cc1cc(C(=O)NC(C)C[NH+]2CCCC2)sc1C#CCN | Cc1cc(C(=O)NC(C)C2CCCCC2)sc1C#CCN | {
"plogp": {
"source": -3.39,
"target": 0.32,
"change": 3.71
},
"qed": {
"source": 0.69,
"target": 0.84,
"change": 0.15
},
"drd2": {
"source": 0.02,
"target": 0,
"change": -0.02
},
"bbbp": {
"source": 0.28,
"target": 0.88,
"change": 0.6
},
"mutagenicity"... | 2 | train | seen | Cc1cc(C(=O)NC(C)C2CCCCC2)sc1C#CCN | bbbp+plogp+qed |
mumoinstruct:train:5b78450d702e3123 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#CC1CCCN1C(=O)CNC(=O)c1ncn[nH]1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> N#CC1CCCN1C(=O)CNC(=O)c1ccccc1 </SMILES> | {"source_smiles": "N#CC1CCCN1C(=O)CNC(=O)c1ncn[nH]1", "properties": {"plogp": {"source": -2.33, "target": -0.13, "change": 2.2}, "qed": {"source": 0.72, "target": 0.88, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.68, "target": 0.95, "change": 0.27}, "mutagenicity": {"sou... | bbbp+plogp+qed | N#CC1CCCN1C(=O)CNC(=O)c1ncn[nH]1 | N#CC1CCCN1C(=O)CNC(=O)c1ccccc1 | {
"plogp": {
"source": -2.33,
"target": -0.13,
"change": 2.2
},
"qed": {
"source": 0.72,
"target": 0.88,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.68,
"target": 0.95,
"change": 0.27
},
"mutagenicity": {
... | 4 | train | seen | N#CC1CCCN1C(=O)CNC(=O)c1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:d5e26d9471e54c30 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(-n2nnnc2SC)cc1CNC1CCCNC1c1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> COc1ccc(Br)cc1CNC1CCCNC1c1ccccc1 </SMILES> | {"source_smiles": "COc1ccc(-n2nnnc2SC)cc1CNC1CCCNC1c1ccccc1", "properties": {"plogp": {"source": 0.32, "target": 1.53, "change": 1.21}, "qed": {"source": 0.58, "target": 0.83, "change": 0.25}, "drd2": {"source": 0.02, "target": 0.7, "change": 0.68}, "bbbp": {"source": 0.76, "target": 0.97, "change": 0.21}, "mutagenicit... | bbbp+plogp+qed | COc1ccc(-n2nnnc2SC)cc1CNC1CCCNC1c1ccccc1 | COc1ccc(Br)cc1CNC1CCCNC1c1ccccc1 | {
"plogp": {
"source": 0.32,
"target": 1.53,
"change": 1.21
},
"qed": {
"source": 0.58,
"target": 0.83,
"change": 0.25
},
"drd2": {
"source": 0.02,
"target": 0.7,
"change": 0.68
},
"bbbp": {
"source": 0.76,
"target": 0.97,
"change": 0.21
},
"mutagenicity... | 4 | train | seen | COc1ccc(Br)cc1CNC1CCCNC1c1ccccc1 | 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)c1ccc(C(F)(F)F)cc1 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -18.97, "change": 2.63}, "qed": {"source": 0.34, "target": 0.58, "change": 0.24}, "drd2": {"source": 0.06, "target": 0.53, "change": 0.47}, "bbbp": {"source": 0.52, "target": 0.89, "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)c1ccc(C(F)(F)F)cc1 | {
"plogp": {
"source": -21.6,
"target": -18.97,
"change": 2.63
},
"qed": {
"source": 0.34,
"target": 0.58,
"change": 0.24
},
"drd2": {
"source": 0.06,
"target": 0.53,
"change": 0.47
},
"bbbp": {
"source": 0.52,
"target": 0.89,
"change": 0.37
},
"mutageni... | 5 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccc(C(F)(F)F)cc1 | bbbp+plogp+qed |
mumoinstruct:train:5665909d995b2264 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCN1c2ncccc2C(=O)Nc2c(C)cc(NCCCO)nc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> CCN1c2ncccc2C(=O)Nc2c(C)cc(C(C)(C)C)nc21 </SMILES> | {"source_smiles": "CCN1c2ncccc2C(=O)Nc2c(C)cc(NCCCO)nc21", "properties": {"plogp": {"source": -3.08, "target": -1.99, "change": 1.09}, "qed": {"source": 0.73, "target": 0.87, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.71, "target": 0.97, "change": 0.26}, "mutagenicity":... | bbbp+plogp+qed | CCN1c2ncccc2C(=O)Nc2c(C)cc(NCCCO)nc21 | CCN1c2ncccc2C(=O)Nc2c(C)cc(C(C)(C)C)nc21 | {
"plogp": {
"source": -3.08,
"target": -1.99,
"change": 1.09
},
"qed": {
"source": 0.73,
"target": 0.87,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.71,
"target": 0.97,
"change": 0.26
},
"mutagenicity": {
... | 0 | train | seen | CCN1c2ncccc2C(=O)Nc2c(C)cc(C(C)(C)C)nc21 | bbbp+plogp+qed |
mumoinstruct:train:1bf941fc78ea9c79 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC(=O)N1CCc2cc(S(=O)(=O)NC(Cc3ccccc3)C(=O)O)ccc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> CCC(=O)N1CCc2cc(S(=O)(=O)Nc3ccccc3C)ccc21 </SMILES> | {"source_smiles": "CCC(=O)N1CCc2cc(S(=O)(=O)NC(Cc3ccccc3)C(=O)O)ccc21", "properties": {"plogp": {"source": 0.39, "target": 1.84, "change": 1.45}, "qed": {"source": 0.74, "target": 0.93, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.59, "target": 0.9, "change": 0.31}, "muta... | bbbp+plogp+qed | CCC(=O)N1CCc2cc(S(=O)(=O)NC(Cc3ccccc3)C(=O)O)ccc21 | CCC(=O)N1CCc2cc(S(=O)(=O)Nc3ccccc3C)ccc21 | {
"plogp": {
"source": 0.39,
"target": 1.84,
"change": 1.45
},
"qed": {
"source": 0.74,
"target": 0.93,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.59,
"target": 0.9,
"change": 0.31
},
"mutagenicity": {
... | 0 | train | seen | CCC(=O)N1CCc2cc(S(=O)(=O)Nc3ccccc3C)ccc21 | bbbp+plogp+qed |
mumoinstruct:train:2a3536351613a862 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(N2CCS(=O)(=O)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and i... | <SMILES> O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(F)cc1 </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(N2CCS(=O)(=O)CC2)cc1", "properties": {"plogp": {"source": 0.58, "target": 1.68, "change": 1.1}, "qed": {"source": 0.55, "target": 0.73, "change": 0.18}, "drd2": {"source": 0.25, "target": 1.0, "change": 0.75}, "bbbp": {"source": 0.71, "target": 0.94, "ch... | bbbp+plogp+qed | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(N2CCS(=O)(=O)CC2)cc1 | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(F)cc1 | {
"plogp": {
"source": 0.58,
"target": 1.68,
"change": 1.1
},
"qed": {
"source": 0.55,
"target": 0.73,
"change": 0.18
},
"drd2": {
"source": 0.25,
"target": 1,
"change": 0.75
},
"bbbp": {
"source": 0.71,
"target": 0.94,
"change": 0.23
},
"mutagenicity": ... | 1 | train | seen | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(F)cc1 | bbbp+plogp+qed |
mumoinstruct:train:f289384e7be54081 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)Nc1sc2c(c1C(=O)O)CCNC2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only c... | <SMILES> CC(=O)Nc1sc2c(c1-c1ccccc1)CCNC2 </SMILES> | {"source_smiles": "CC(=O)Nc1sc2c(c1C(=O)O)CCNC2", "properties": {"plogp": {"source": -0.13, "target": 1.44, "change": 1.57}, "qed": {"source": 0.72, "target": 0.88, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.65, "target": 0.99, "change": 0.34}, "mutagenicity": {"source"... | bbbp+plogp+qed | CC(=O)Nc1sc2c(c1C(=O)O)CCNC2 | CC(=O)Nc1sc2c(c1-c1ccccc1)CCNC2 | {
"plogp": {
"source": -0.13,
"target": 1.44,
"change": 1.57
},
"qed": {
"source": 0.72,
"target": 0.88,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.65,
"target": 0.99,
"change": 0.34
},
"mutagenicity": {
... | 0 | train | seen | CC(=O)Nc1sc2c(c1-c1ccccc1)CCNC2 | bbbp+plogp+qed |
mumoinstruct:train:8eac19b14d6b1a13 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc2c(c1)=C1SC(C(=O)[O-])C=C1C(=O)[NH+]=2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> Cc1ccc2c(c1)=C1SC(C(=O)N(C)c3ccc(C)c(C)c3)C=C1C(=O)[NH+]=2 </SMILES> | {"source_smiles": "Cc1ccc2c(c1)=C1SC(C(=O)[O-])C=C1C(=O)[NH+]=2", "properties": {"plogp": {"source": -5.91, "target": -2.46, "change": 3.45}, "qed": {"source": 0.59, "target": 0.84, "change": 0.25}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.45, "target": 0.88, "change": 0.43}, "mutagen... | bbbp+plogp+qed | Cc1ccc2c(c1)=C1SC(C(=O)[O-])C=C1C(=O)[NH+]=2 | Cc1ccc2c(c1)=C1SC(C(=O)N(C)c3ccc(C)c(C)c3)C=C1C(=O)[NH+]=2 | {
"plogp": {
"source": -5.91,
"target": -2.46,
"change": 3.45
},
"qed": {
"source": 0.59,
"target": 0.84,
"change": 0.25
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.45,
"target": 0.88,
"change": 0.43
},
"mutagenicity": {
... | 4 | train | seen | Cc1ccc2c(c1)=C1SC(C(=O)N(C)c3ccc(C)c(C)c3)C=C1C(=O)[NH+]=2 | bbbp+plogp+qed |
mumoinstruct:train:ae7d6496e4c60ab2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)C(C)(C)CNC(=O)NCCOc1ccc2c(c1)CCC(=O)N2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CCC1CCC(NC(=O)NCCOc2ccc3c(c2)CCC(=O)N3)CC1 </SMILES> | {"source_smiles": "C[NH+](C)C(C)(C)CNC(=O)NCCOc1ccc2c(c1)CCC(=O)N2", "properties": {"plogp": {"source": -1.55, "target": 1.55, "change": 3.1}, "qed": {"source": 0.53, "target": 0.68, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.37, "target": 0.91, "change": 0.54}, "muta... | bbbp+plogp+qed | C[NH+](C)C(C)(C)CNC(=O)NCCOc1ccc2c(c1)CCC(=O)N2 | CCC1CCC(NC(=O)NCCOc2ccc3c(c2)CCC(=O)N3)CC1 | {
"plogp": {
"source": -1.55,
"target": 1.55,
"change": 3.1
},
"qed": {
"source": 0.53,
"target": 0.68,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.37,
"target": 0.91,
"change": 0.54
},
"mutagenicity":... | 5 | train | seen | CCC1CCC(NC(=O)NCCOc2ccc3c(c2)CCC(=O)N3)CC1 | bbbp+plogp+qed |
mumoinstruct:train:e8342a43e6fb3308 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH2+]C(C)c1ccnc(N2CC[NH+](C)CC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> CC[NH2+]C(C)c1ccnc(N2CCN(C(=O)C(C)C)CC2)c1 </SMILES> | {"source_smiles": "CC[NH2+]C(C)c1ccnc(N2CC[NH+](C)CC2)c1", "properties": {"plogp": {"source": -4.64, "target": -1.4, "change": 3.24}, "qed": {"source": 0.72, "target": 0.88, "change": 0.16}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.43, "target": 0.78, "change": 0.35}, "mutagenicity... | bbbp+plogp+qed | CC[NH2+]C(C)c1ccnc(N2CC[NH+](C)CC2)c1 | CC[NH2+]C(C)c1ccnc(N2CCN(C(=O)C(C)C)CC2)c1 | {
"plogp": {
"source": -4.64,
"target": -1.4,
"change": 3.24
},
"qed": {
"source": 0.72,
"target": 0.88,
"change": 0.16
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.43,
"target": 0.78,
"change": 0.35
},
"mutagenicity... | 4 | train | seen | CC[NH2+]C(C)c1ccnc(N2CCN(C(=O)C(C)C)CC2)c1 | bbbp+plogp+qed |
mumoinstruct:train:89f2136d17f39f12 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(c1ncnc2[nH]ccc12)C1CCC(CS(=O)(=O)N2CC(O)C(C#N)C2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> CN(c1ncnc2[nH]ccc12)C1CCC(CS(=O)(=O)N2CCC2)CC1 </SMILES> | {"source_smiles": "CN(c1ncnc2[nH]ccc12)C1CCC(CS(=O)(=O)N2CC(O)C(C#N)C2)CC1", "properties": {"plogp": {"source": -1.85, "target": 0.15, "change": 2.0}, "qed": {"source": 0.74, "target": 0.88, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.6, "target": 0.94, "change": 0.34}... | bbbp+plogp+qed | CN(c1ncnc2[nH]ccc12)C1CCC(CS(=O)(=O)N2CC(O)C(C#N)C2)CC1 | CN(c1ncnc2[nH]ccc12)C1CCC(CS(=O)(=O)N2CCC2)CC1 | {
"plogp": {
"source": -1.85,
"target": 0.15,
"change": 2
},
"qed": {
"source": 0.74,
"target": 0.88,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.6,
"target": 0.94,
"change": 0.34
},
"mutagenicity": {
... | 1 | train | seen | CN(c1ncnc2[nH]ccc12)C1CCC(CS(=O)(=O)N2CCC2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:ff930a298afcfb2a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.0, "target": 1.43, "change": 1.43}, "qed": {"source": 0.41, "target": 0.53, "change": 0.12}, "drd2": {"source": 0.1, "target": 0.57, "change": 0.47}, "bbbp": {"source": 0.51, "target": 0.81, ... | bbbp+plogp+qed | CCc1ncnc(-c2ccc(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": 0,
"target": 1.43,
"change": 1.43
},
"qed": {
"source": 0.41,
"target": 0.53,
"change": 0.12
},
"drd2": {
"source": 0.1,
"target": 0.57,
"change": 0.47
},
"bbbp": {
"source": 0.51,
"target": 0.81,
"change": 0.3
},
"mutagenicity": {... | 4 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | bbbp+plogp+qed |
mumoinstruct:train:fa625d4a09bca6d3 | 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(Cc5ccsc5)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": 3.35, "change": 1.96}, "qed": {"source": 0.32, "target": 0.44, "change": 0.12}, "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(Cc5ccsc5)CC4)cccc3[nH]2)cc1 | {
"plogp": {
"source": 1.39,
"target": 3.35,
"change": 1.96
},
"qed": {
"source": 0.32,
"target": 0.44,
"change": 0.12
},
"drd2": {
"source": 0.17,
"target": 0.83,
"change": 0.66
},
"bbbp": {
"source": 0.51,
"target": 0.94,
"change": 0.43
},
"mutagenicit... | 2 | train | seen | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccsc5)CC4)cccc3[nH]2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:df3f9a764e4fa485 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc(NC(=O)c2ccc(OCC3CCCO3)cc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> Cc1ccc(NC(=O)c2ccc(OCC3CCCO3)cc2)cc1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc(NC(=O)c2ccc(OCC3CCCO3)cc2)cc1", "properties": {"plogp": {"source": 0.81, "target": 2.21, "change": 1.4}, "qed": {"source": 0.8, "target": 0.91, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.68, "target": 0.89, "change": 0.21}, "mutagenici... | bbbp+plogp+qed | NS(=O)(=O)c1ccc(NC(=O)c2ccc(OCC3CCCO3)cc2)cc1 | Cc1ccc(NC(=O)c2ccc(OCC3CCCO3)cc2)cc1 | {
"plogp": {
"source": 0.81,
"target": 2.21,
"change": 1.4
},
"qed": {
"source": 0.8,
"target": 0.91,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.68,
"target": 0.89,
"change": 0.21
},
"mutagenicity": {
"... | 1 | train | seen | Cc1ccc(NC(=O)c2ccc(OCC3CCCO3)cc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:f7c163df2f5dc1dd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1cnc(N2CCOCC2)cn1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase ... | <SMILES> CC(C)(C)C(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1cnc(N2CCOCC2)cn1", "properties": {"plogp": {"source": 0.14, "target": 1.18, "change": 1.04}, "qed": {"source": 0.59, "target": 0.8, "change": 0.21}, "drd2": {"source": 0.3, "target": 0.89, "change": 0.59}, "bbbp": {"source": 0.68, "target": 0.96, "change": 0... | bbbp+plogp+qed | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1cnc(N2CCOCC2)cn1 | CC(C)(C)C(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | {
"plogp": {
"source": 0.14,
"target": 1.18,
"change": 1.04
},
"qed": {
"source": 0.59,
"target": 0.8,
"change": 0.21
},
"drd2": {
"source": 0.3,
"target": 0.89,
"change": 0.59
},
"bbbp": {
"source": 0.68,
"target": 0.96,
"change": 0.28
},
"mutagenicity"... | 1 | train | seen | CC(C)(C)C(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:865ebeb70d567730 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)[NH+]1CCC(C(=O)Nc2ccccc2C(=O)NCC2CCCO2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> O=C(Cc1ccccc1)Nc1ccccc1C(=O)NCC1CCCO1 </SMILES> | {"source_smiles": "CC(C)[NH+]1CCC(C(=O)Nc2ccccc2C(=O)NCC2CCCO2)CC1", "properties": {"plogp": {"source": -1.26, "target": 1.38, "change": 2.64}, "qed": {"source": 0.7, "target": 0.85, "change": 0.15}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.65, "target": 0.97, "change": 0.32}, "mut... | bbbp+plogp+qed | CC(C)[NH+]1CCC(C(=O)Nc2ccccc2C(=O)NCC2CCCO2)CC1 | O=C(Cc1ccccc1)Nc1ccccc1C(=O)NCC1CCCO1 | {
"plogp": {
"source": -1.26,
"target": 1.38,
"change": 2.64
},
"qed": {
"source": 0.7,
"target": 0.85,
"change": 0.15
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.65,
"target": 0.97,
"change": 0.32
},
"mutagenicity"... | 4 | train | seen | O=C(Cc1ccccc1)Nc1ccccc1C(=O)NCC1CCCO1 | bbbp+plogp+qed |
mumoinstruct:train:d8fd7ec944696c15 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C([O-])C1CCC(CNC(=O)N2CC[NH2+]CC2)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> COCC1CCN(C(=O)NCC2CCC(C(=O)[O-])O2)CC1 </SMILES> | {"source_smiles": "O=C([O-])C1CCC(CNC(=O)N2CC[NH2+]CC2)O1", "properties": {"plogp": {"source": -5.91, "target": -2.64, "change": 3.27}, "qed": {"source": 0.56, "target": 0.73, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.38, "target": 0.95, "change": 0.57}, "mutagenicity"... | bbbp+plogp+qed | O=C([O-])C1CCC(CNC(=O)N2CC[NH2+]CC2)O1 | COCC1CCN(C(=O)NCC2CCC(C(=O)[O-])O2)CC1 | {
"plogp": {
"source": -5.91,
"target": -2.64,
"change": 3.27
},
"qed": {
"source": 0.56,
"target": 0.73,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.38,
"target": 0.95,
"change": 0.57
},
"mutagenicity": {
... | 1 | train | seen | COCC1CCN(C(=O)NCC2CCC(C(=O)[O-])O2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:609252a2041d38bf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CCC(O)C(C)(C)C12Cc1cc(C(=O)[O-])cc(CC(O)CO)c1O2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> CC1CCC(O)C(C)(C)C12Cc1cc(C(=O)[O-])cc(C(F)(F)F)c1O2 </SMILES> | {"source_smiles": "CC1CCC(O)C(C)(C)C12Cc1cc(C(=O)[O-])cc(CC(O)CO)c1O2", "properties": {"plogp": {"source": -3.59, "target": -1.92, "change": 1.67}, "qed": {"source": 0.72, "target": 0.84, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.02, "change": 0.01}, "bbbp": {"source": 0.4, "target": 0.85, "change": 0.45}, ... | bbbp+plogp+qed | CC1CCC(O)C(C)(C)C12Cc1cc(C(=O)[O-])cc(CC(O)CO)c1O2 | CC1CCC(O)C(C)(C)C12Cc1cc(C(=O)[O-])cc(C(F)(F)F)c1O2 | {
"plogp": {
"source": -3.59,
"target": -1.92,
"change": 1.67
},
"qed": {
"source": 0.72,
"target": 0.84,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0.02,
"change": 0.01
},
"bbbp": {
"source": 0.4,
"target": 0.85,
"change": 0.45
},
"mutagenici... | 4 | train | seen | CC1CCC(O)C(C)(C)C12Cc1cc(C(=O)[O-])cc(C(F)(F)F)c1O2 | bbbp+plogp+qed |
mumoinstruct:train:c8e4219bd2030f42 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Cc1cccc(O)c1)NCc1ccc(N2CC[NH+](CC3CC3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> O=C(Cc1cccc(O)c1)NCc1ccc(N2CCN(C3CC3)CC2)cc1 </SMILES> | {"source_smiles": "O=C(Cc1cccc(O)c1)NCc1ccc(N2CC[NH+](CC3CC3)CC2)cc1", "properties": {"plogp": {"source": -0.67, "target": 1.46, "change": 2.13}, "qed": {"source": 0.68, "target": 0.83, "change": 0.15}, "drd2": {"source": 0.01, "target": 0.22, "change": 0.21}, "bbbp": {"source": 0.4, "target": 0.91, "change": 0.51}, "m... | bbbp+plogp+qed | O=C(Cc1cccc(O)c1)NCc1ccc(N2CC[NH+](CC3CC3)CC2)cc1 | O=C(Cc1cccc(O)c1)NCc1ccc(N2CCN(C3CC3)CC2)cc1 | {
"plogp": {
"source": -0.67,
"target": 1.46,
"change": 2.13
},
"qed": {
"source": 0.68,
"target": 0.83,
"change": 0.15
},
"drd2": {
"source": 0.01,
"target": 0.22,
"change": 0.21
},
"bbbp": {
"source": 0.4,
"target": 0.91,
"change": 0.51
},
"mutagenicit... | 1 | train | seen | O=C(Cc1cccc(O)c1)NCc1ccc(N2CCN(C3CC3)CC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:51a24cd593277248 | 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> COCCC(C)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": -3.86, "change": 2.03}, "qed": {"source": 0.5, "target": 0.65, "change": 0.15}, "drd2": {"source": 0.02, "target": 0.02, "change": 0.0}, "bbbp": {"source": 0.13, "target": 0.69, "change": 0.56}, "mutageni... | bbbp+plogp+qed | CC[NH+](CC)CC(C)NC(=O)C1Cc2[nH+]c[nH]c2CN1 | COCCC(C)NC(=O)C1Cc2[nH+]c[nH]c2CN1 | {
"plogp": {
"source": -5.89,
"target": -3.86,
"change": 2.03
},
"qed": {
"source": 0.5,
"target": 0.65,
"change": 0.15
},
"drd2": {
"source": 0.02,
"target": 0.02,
"change": 0
},
"bbbp": {
"source": 0.13,
"target": 0.69,
"change": 0.56
},
"mutagenicity"... | 5 | train | seen | COCCC(C)NC(=O)C1Cc2[nH+]c[nH]c2CN1 | bbbp+plogp+qed |
mumoinstruct:train:b7b4e7fd7a3954c4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)Cc1ccc(CNC(=O)Nc2ccc3c(c2)OCCCO3)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> COc1cc(F)cc(CNC(=O)Nc2ccc3c(c2)OCCCO3)c1 </SMILES> | {"source_smiles": "C[NH+](C)Cc1ccc(CNC(=O)Nc2ccc3c(c2)OCCCO3)cc1", "properties": {"plogp": {"source": -3.45, "target": -1.58, "change": 1.87}, "qed": {"source": 0.77, "target": 0.89, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.65, "target": 0.97, "change": 0.32}, "muta... | bbbp+plogp+qed | C[NH+](C)Cc1ccc(CNC(=O)Nc2ccc3c(c2)OCCCO3)cc1 | COc1cc(F)cc(CNC(=O)Nc2ccc3c(c2)OCCCO3)c1 | {
"plogp": {
"source": -3.45,
"target": -1.58,
"change": 1.87
},
"qed": {
"source": 0.77,
"target": 0.89,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.65,
"target": 0.97,
"change": 0.32
},
"mutagenicity... | 1 | train | seen | COc1cc(F)cc(CNC(=O)Nc2ccc3c(c2)OCCCO3)c1 | bbbp+plogp+qed |
mumoinstruct:train:416b73dac22e4f5d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cnc(N2CCN(C(=O)NS(=O)(=O)c3ccccc3)CC2)c(Cl)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> O=C(O)c1cnc(N2CCN(C(=O)Nc3ccccc3)CC2)c(Cl)c1 </SMILES> | {"source_smiles": "O=C(O)c1cnc(N2CCN(C(=O)NS(=O)(=O)c3ccccc3)CC2)c(Cl)c1", "properties": {"plogp": {"source": 0.59, "target": 1.68, "change": 1.09}, "qed": {"source": 0.77, "target": 0.88, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.15, "target": 0.4, "change": 0.25}, "m... | bbbp+plogp+qed | O=C(O)c1cnc(N2CCN(C(=O)NS(=O)(=O)c3ccccc3)CC2)c(Cl)c1 | O=C(O)c1cnc(N2CCN(C(=O)Nc3ccccc3)CC2)c(Cl)c1 | {
"plogp": {
"source": 0.59,
"target": 1.68,
"change": 1.09
},
"qed": {
"source": 0.77,
"target": 0.88,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.15,
"target": 0.4,
"change": 0.25
},
"mutagenicity": {
... | 2 | train | seen | O=C(O)c1cnc(N2CCN(C(=O)Nc3ccccc3)CC2)c(Cl)c1 | bbbp+plogp+qed |
mumoinstruct:train:61f93d48bc849d50 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCC1CN(Cc2ccccc2)CCO1)NCC(O)c1ccco1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> CCC(CC)NC(=O)NCC1CN(Cc2ccccc2)CCO1 </SMILES> | {"source_smiles": "O=C(NCC1CN(Cc2ccccc2)CCO1)NCC(O)c1ccco1", "properties": {"plogp": {"source": -0.43, "target": 0.69, "change": 1.12}, "qed": {"source": 0.7, "target": 0.81, "change": 0.11}, "drd2": {"source": 0.02, "target": 0.01, "change": -0.01}, "bbbp": {"source": 0.75, "target": 0.97, "change": 0.22}, "mutagenici... | bbbp+plogp+qed | O=C(NCC1CN(Cc2ccccc2)CCO1)NCC(O)c1ccco1 | CCC(CC)NC(=O)NCC1CN(Cc2ccccc2)CCO1 | {
"plogp": {
"source": -0.43,
"target": 0.69,
"change": 1.12
},
"qed": {
"source": 0.7,
"target": 0.81,
"change": 0.11
},
"drd2": {
"source": 0.02,
"target": 0.01,
"change": -0.01
},
"bbbp": {
"source": 0.75,
"target": 0.97,
"change": 0.22
},
"mutagenici... | 2 | train | seen | CCC(CC)NC(=O)NCC1CN(Cc2ccccc2)CCO1 | bbbp+plogp+qed |
mumoinstruct:train:a83291343c8b33e6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNS(=O)(=O)c1ccc(NC(=O)C2CC(=O)N(c3ccc(Cl)cc3)C2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> O=C(Nc1ccc(F)cc1)C1CC(=O)N(c2ccc(Cl)cc2)C1 </SMILES> | {"source_smiles": "CNS(=O)(=O)c1ccc(NC(=O)C2CC(=O)N(c3ccc(Cl)cc3)C2)cc1", "properties": {"plogp": {"source": 0.76, "target": 1.91, "change": 1.15}, "qed": {"source": 0.79, "target": 0.94, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.69, "target": 0.97, "change": 0.28}, "m... | bbbp+plogp+qed | CNS(=O)(=O)c1ccc(NC(=O)C2CC(=O)N(c3ccc(Cl)cc3)C2)cc1 | O=C(Nc1ccc(F)cc1)C1CC(=O)N(c2ccc(Cl)cc2)C1 | {
"plogp": {
"source": 0.76,
"target": 1.91,
"change": 1.15
},
"qed": {
"source": 0.79,
"target": 0.94,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.69,
"target": 0.97,
"change": 0.28
},
"mutagenicity": {
... | 5 | train | seen | O=C(Nc1ccc(F)cc1)C1CC(=O)N(c2ccc(Cl)cc2)C1 | bbbp+plogp+qed |
mumoinstruct:train:6f194c031c107e30 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CC(C)(C)NS3(=O)=O)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCSCC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CC(C)(C)NS3(=O)=O)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -1.68, "target": -0.15, "change": 1.53}, "qed": {"source": 0.77, "target": 0.89, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.36, "target": 0.81, "change": 0.45},... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CC(C)(C)NS3(=O)=O)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCSCC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.68,
"target": -0.15,
"change": 1.53
},
"qed": {
"source": 0.77,
"target": 0.89,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.36,
"target": 0.81,
"change": 0.45
},
"mutagenicity": {
... | 1 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCSCC3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:34e30c41cf2849e1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)C(NC(=O)C1CSC2c3ccccc3C(=O)N12)C(=O)NC1CCCCCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> O=C(NC1CC1)C1CSC2c3ccccc3C(=O)N12 </SMILES> | {"source_smiles": "CC(C)C(NC(=O)C1CSC2c3ccccc3C(=O)N12)C(=O)NC1CCCCCC1", "properties": {"plogp": {"source": -3.15, "target": -0.5, "change": 2.65}, "qed": {"source": 0.7, "target": 0.89, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.58, "target": 0.95, "change": 0.37}, "mu... | bbbp+plogp+qed | CC(C)C(NC(=O)C1CSC2c3ccccc3C(=O)N12)C(=O)NC1CCCCCC1 | O=C(NC1CC1)C1CSC2c3ccccc3C(=O)N12 | {
"plogp": {
"source": -3.15,
"target": -0.5,
"change": 2.65
},
"qed": {
"source": 0.7,
"target": 0.89,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.58,
"target": 0.95,
"change": 0.37
},
"mutagenicity": {
... | 0 | train | seen | O=C(NC1CC1)C1CSC2c3ccccc3C(=O)N12 | bbbp+plogp+qed |
mumoinstruct:train:1dfe47a6ecf83097 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(CO)NC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> COc1ccc(OCCNCC(O)COc2ccccc2)cc1 </SMILES> | {"source_smiles": "CC(C)(CO)NC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1", "properties": {"plogp": {"source": -0.15, "target": 0.95, "change": 1.1}, "qed": {"source": 0.33, "target": 0.66, "change": 0.33}, "drd2": {"source": 0.08, "target": 0.71, "change": 0.63}, "bbbp": {"source": 0.15, "target": 0.41, "change": 0.26}, "muta... | bbbp+plogp+qed | CC(C)(CO)NC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1 | COc1ccc(OCCNCC(O)COc2ccccc2)cc1 | {
"plogp": {
"source": -0.15,
"target": 0.95,
"change": 1.1
},
"qed": {
"source": 0.33,
"target": 0.66,
"change": 0.33
},
"drd2": {
"source": 0.08,
"target": 0.71,
"change": 0.63
},
"bbbp": {
"source": 0.15,
"target": 0.41,
"change": 0.26
},
"mutagenicit... | 0 | train | seen | COc1ccc(OCCNCC(O)COc2ccccc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:9788c899af3fbc83 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=CC(CC(=O)O)NC(=O)c1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only co... | <SMILES> O=CC(Cc1ccccc1)NC(=O)c1ccccc1 </SMILES> | {"source_smiles": "O=CC(CC(=O)O)NC(=O)c1ccccc1", "properties": {"plogp": {"source": -0.37, "target": 1.08, "change": 1.45}, "qed": {"source": 0.71, "target": 0.83, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.66, "target": 0.89, "change": 0.23}, "mutagenicity": {"source":... | bbbp+plogp+qed | O=CC(CC(=O)O)NC(=O)c1ccccc1 | O=CC(Cc1ccccc1)NC(=O)c1ccccc1 | {
"plogp": {
"source": -0.37,
"target": 1.08,
"change": 1.45
},
"qed": {
"source": 0.71,
"target": 0.83,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.66,
"target": 0.89,
"change": 0.23
},
"mutagenicity": {
... | 5 | train | seen | O=CC(Cc1ccccc1)NC(=O)c1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:d6b571f37abfc061 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)C1CCC(NC(=O)NCCC[NH+]2CCCCC2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> C[NH+](C)C1CCC(NC(=O)NCCCCC(F)(F)F)C1 </SMILES> | {"source_smiles": "C[NH+](C)C1CCC(NC(=O)NCCC[NH+]2CCCCC2)C1", "properties": {"plogp": {"source": -5.11, "target": -2.1, "change": 3.01}, "qed": {"source": 0.46, "target": 0.63, "change": 0.17}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.48, "target": 0.89, "change": 0.41}, "mutagenici... | bbbp+plogp+qed | C[NH+](C)C1CCC(NC(=O)NCCC[NH+]2CCCCC2)C1 | C[NH+](C)C1CCC(NC(=O)NCCCCC(F)(F)F)C1 | {
"plogp": {
"source": -5.11,
"target": -2.1,
"change": 3.01
},
"qed": {
"source": 0.46,
"target": 0.63,
"change": 0.17
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.48,
"target": 0.89,
"change": 0.41
},
"mutagenicity"... | 1 | train | seen | C[NH+](C)C1CCC(NC(=O)NCCCCC(F)(F)F)C1 | bbbp+plogp+qed |
mumoinstruct:train:9acfdef31f5436a4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c(c1)OCC(C1=NCCN1)O2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only co... | <SMILES> Clc1cc2c(cc1Cl)OC(C1=NCCN1)CO2 </SMILES> | {"source_smiles": "Oc1ccc2c(c1)OCC(C1=NCCN1)O2", "properties": {"plogp": {"source": -1.43, "target": -0.37, "change": 1.06}, "qed": {"source": 0.72, "target": 0.85, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.73, "target": 0.95, "change": 0.22}, "mutagenicity": {"source"... | bbbp+plogp+qed | Oc1ccc2c(c1)OCC(C1=NCCN1)O2 | Clc1cc2c(cc1Cl)OC(C1=NCCN1)CO2 | {
"plogp": {
"source": -1.43,
"target": -0.37,
"change": 1.06
},
"qed": {
"source": 0.72,
"target": 0.85,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.73,
"target": 0.95,
"change": 0.22
},
"mutagenicity": {
... | 2 | train | seen | Clc1cc2c(cc1Cl)OC(C1=NCCN1)CO2 | bbbp+plogp+qed |
mumoinstruct:train:28a9596193f38f9a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CN(c2ccc(CNC(=O)NCC(C)(C)[NH+](C)C)c[nH+]2)CC(C)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> Cc1ccc(NC(=O)NCc2ccc(N3CC(C)OC(C)C3)[nH+]c2)s1 </SMILES> | {"source_smiles": "CC1CN(c2ccc(CNC(=O)NCC(C)(C)[NH+](C)C)c[nH+]2)CC(C)O1", "properties": {"plogp": {"source": -3.8, "target": -0.92, "change": 2.88}, "qed": {"source": 0.66, "target": 0.88, "change": 0.22}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.17, "target": 0.74, "change": 0.57... | bbbp+plogp+qed | CC1CN(c2ccc(CNC(=O)NCC(C)(C)[NH+](C)C)c[nH+]2)CC(C)O1 | Cc1ccc(NC(=O)NCc2ccc(N3CC(C)OC(C)C3)[nH+]c2)s1 | {
"plogp": {
"source": -3.8,
"target": -0.92,
"change": 2.88
},
"qed": {
"source": 0.66,
"target": 0.88,
"change": 0.22
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.17,
"target": 0.74,
"change": 0.57
},
"mutagenicity... | 5 | train | seen | Cc1ccc(NC(=O)NCc2ccc(N3CC(C)OC(C)C3)[nH+]c2)s1 | bbbp+plogp+qed |
mumoinstruct:train:a530a0a4d796cd9a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)N1N=C(c2ccc(O)cc2O)CC1c1cccc(O)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> CC(=O)N1N=C(c2ccccc2Cl)CC1c1cccc(O)c1 </SMILES> | {"source_smiles": "CC(=O)N1N=C(c2ccc(O)cc2O)CC1c1cccc(O)c1", "properties": {"plogp": {"source": 0.37, "target": 1.55, "change": 1.18}, "qed": {"source": 0.79, "target": 0.92, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.37, "target": 0.62, "change": 0.25}, "mutagenicit... | bbbp+plogp+qed | CC(=O)N1N=C(c2ccc(O)cc2O)CC1c1cccc(O)c1 | CC(=O)N1N=C(c2ccccc2Cl)CC1c1cccc(O)c1 | {
"plogp": {
"source": 0.37,
"target": 1.55,
"change": 1.18
},
"qed": {
"source": 0.79,
"target": 0.92,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.37,
"target": 0.62,
"change": 0.25
},
"mutagenicity"... | 2 | train | seen | CC(=O)N1N=C(c2ccccc2Cl)CC1c1cccc(O)c1 | bbbp+plogp+qed |
mumoinstruct:train:b54bb683c1c9a39e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccccc1OS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2c1ccc(Cl)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> CCN1C(=O)c2cccc3c(S(=O)(=O)Oc4ccccc4C)ccc1c23 </SMILES> | {"source_smiles": "Cc1ccccc1OS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2c1ccc(Cl)cc1", "properties": {"plogp": {"source": -14.04, "target": 2.11, "change": 16.15}, "qed": {"source": 0.37, "target": 0.66, "change": 0.29}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.71, "target": 0.95, "change": ... | bbbp+plogp+qed | Cc1ccccc1OS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2c1ccc(Cl)cc1 | CCN1C(=O)c2cccc3c(S(=O)(=O)Oc4ccccc4C)ccc1c23 | {
"plogp": {
"source": -14.04,
"target": 2.11,
"change": 16.15
},
"qed": {
"source": 0.37,
"target": 0.66,
"change": 0.29
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.71,
"target": 0.95,
"change": 0.24
},
"mutagenici... | 2 | train | seen | CCN1C(=O)c2cccc3c(S(=O)(=O)Oc4ccccc4C)ccc1c23 | bbbp+plogp+qed |
mumoinstruct:train:7c566a31a5ffe243 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC[NH+](CC1CC[NH2+]CC1)C(CC)C(=O)[O-] </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> CCC[NH+](CC1CC[NH2+]CC1)C(CC)C(=O)Nc1ccccc1 </SMILES> | {"source_smiles": "CCC[NH+](CC1CC[NH2+]CC1)C(CC)C(=O)[O-]", "properties": {"plogp": {"source": -6.97, "target": -3.29, "change": 3.68}, "qed": {"source": 0.53, "target": 0.65, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.13, "target": 0.87, "change": 0.74}, "mutagenicit... | bbbp+plogp+qed | CCC[NH+](CC1CC[NH2+]CC1)C(CC)C(=O)[O-] | CCC[NH+](CC1CC[NH2+]CC1)C(CC)C(=O)Nc1ccccc1 | {
"plogp": {
"source": -6.97,
"target": -3.29,
"change": 3.68
},
"qed": {
"source": 0.53,
"target": 0.65,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.13,
"target": 0.87,
"change": 0.74
},
"mutagenicity... | 2 | train | seen | CCC[NH+](CC1CC[NH2+]CC1)C(CC)C(=O)Nc1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:7d1b197fc8c02852 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC1CCN(c2ncnc(N3CCC(Oc4ccc(C(C)NC(C)=O)cc4)C3)c2F)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(C4CC4)c3F)C2)cc1 </SMILES> | {"source_smiles": "COC1CCN(c2ncnc(N3CCC(Oc4ccc(C(C)NC(C)=O)cc4)C3)c2F)C1", "properties": {"plogp": {"source": -0.32, "target": 0.96, "change": 1.28}, "qed": {"source": 0.7, "target": 0.82, "change": 0.12}, "drd2": {"source": 0.02, "target": 0.03, "change": 0.01}, "bbbp": {"source": 0.56, "target": 0.94, "change": 0.38}... | bbbp+plogp+qed | COC1CCN(c2ncnc(N3CCC(Oc4ccc(C(C)NC(C)=O)cc4)C3)c2F)C1 | CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(C4CC4)c3F)C2)cc1 | {
"plogp": {
"source": -0.32,
"target": 0.96,
"change": 1.28
},
"qed": {
"source": 0.7,
"target": 0.82,
"change": 0.12
},
"drd2": {
"source": 0.02,
"target": 0.03,
"change": 0.01
},
"bbbp": {
"source": 0.56,
"target": 0.94,
"change": 0.38
},
"mutagenicit... | 1 | train | seen | CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(C4CC4)c3F)C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:65aa2d77e89909ba | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)CC(=O)Nc1cccc(NC(=O)CCc2ccccc2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> O=C(CCc1ccccc1)Nc1cccc(I)c1 </SMILES> | {"source_smiles": "C[NH+](C)CC(=O)Nc1cccc(NC(=O)CCc2ccccc2)c1", "properties": {"plogp": {"source": 0.07, "target": 2.91, "change": 2.84}, "qed": {"source": 0.72, "target": 0.83, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.65, "target": 0.98, "change": 0.33}, "mutagenicit... | bbbp+plogp+qed | C[NH+](C)CC(=O)Nc1cccc(NC(=O)CCc2ccccc2)c1 | O=C(CCc1ccccc1)Nc1cccc(I)c1 | {
"plogp": {
"source": 0.07,
"target": 2.91,
"change": 2.84
},
"qed": {
"source": 0.72,
"target": 0.83,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.65,
"target": 0.98,
"change": 0.33
},
"mutagenicity": {
... | 5 | train | seen | O=C(CCc1ccccc1)Nc1cccc(I)c1 | bbbp+plogp+qed |
mumoinstruct:train:86009ca3d56ab0ab | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1[nH+]ccn1CC(C)C[NH2+]Cc1cc[nH]c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should... | <SMILES> Cc1cccc(C)c1C[NH2+]CC(C)Cn1cc[nH+]c1C </SMILES> | {"source_smiles": "Cc1[nH+]ccn1CC(C)C[NH2+]Cc1cc[nH]c1", "properties": {"plogp": {"source": -4.25, "target": -2.5, "change": 1.75}, "qed": {"source": 0.72, "target": 0.83, "change": 0.11}, "drd2": {"source": 0.05, "target": 0.02, "change": -0.03}, "bbbp": {"source": 0.12, "target": 0.44, "change": 0.32}, "mutagenicity"... | bbbp+plogp+qed | Cc1[nH+]ccn1CC(C)C[NH2+]Cc1cc[nH]c1 | Cc1cccc(C)c1C[NH2+]CC(C)Cn1cc[nH+]c1C | {
"plogp": {
"source": -4.25,
"target": -2.5,
"change": 1.75
},
"qed": {
"source": 0.72,
"target": 0.83,
"change": 0.11
},
"drd2": {
"source": 0.05,
"target": 0.02,
"change": -0.03
},
"bbbp": {
"source": 0.12,
"target": 0.44,
"change": 0.32
},
"mutagenic... | 2 | train | seen | Cc1cccc(C)c1C[NH2+]CC(C)Cn1cc[nH+]c1C | bbbp+plogp+qed |
mumoinstruct:train:7d45d60e234e4400 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOC(=O)c1cnc(-c2cc(S(=O)(=O)N(C)C)ccc2OCC)[nH]c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CCOC(=O)c1cnc(-c2cc(Cl)ccc2OCC)[nH]c1=O </SMILES> | {"source_smiles": "CCOC(=O)c1cnc(-c2cc(S(=O)(=O)N(C)C)ccc2OCC)[nH]c1=O", "properties": {"plogp": {"source": 0.15, "target": 1.36, "change": 1.21}, "qed": {"source": 0.7, "target": 0.86, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.4, "target": 0.74, "change": 0.34}, "muta... | bbbp+plogp+qed | CCOC(=O)c1cnc(-c2cc(S(=O)(=O)N(C)C)ccc2OCC)[nH]c1=O | CCOC(=O)c1cnc(-c2cc(Cl)ccc2OCC)[nH]c1=O | {
"plogp": {
"source": 0.15,
"target": 1.36,
"change": 1.21
},
"qed": {
"source": 0.7,
"target": 0.86,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.4,
"target": 0.74,
"change": 0.34
},
"mutagenicity": {
"... | 1 | train | seen | CCOC(=O)c1cnc(-c2cc(Cl)ccc2OCC)[nH]c1=O | bbbp+plogp+qed |
mumoinstruct:train:c767c9b0908a7e3f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1onc(-c2cnn(C)c2C)c1C(=O)[O-] </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should onl... | <SMILES> CCCNC(=O)c1c(-c2cnn(C)c2C)noc1C </SMILES> | {"source_smiles": "Cc1onc(-c2cnn(C)c2C)c1C(=O)[O-]", "properties": {"plogp": {"source": -1.51, "target": 0.52, "change": 2.03}, "qed": {"source": 0.71, "target": 0.91, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.62, "target": 0.96, "change": 0.34}, "mutagenicity": {"sourc... | bbbp+plogp+qed | Cc1onc(-c2cnn(C)c2C)c1C(=O)[O-] | CCCNC(=O)c1c(-c2cnn(C)c2C)noc1C | {
"plogp": {
"source": -1.51,
"target": 0.52,
"change": 2.03
},
"qed": {
"source": 0.71,
"target": 0.91,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.62,
"target": 0.96,
"change": 0.34
},
"mutagenicity": {
... | 0 | train | seen | CCCNC(=O)c1c(-c2cnn(C)c2C)noc1C | bbbp+plogp+qed |
mumoinstruct:train:c126654adca087ae | 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(N3CCN(CC(C)=NO)CC3)cc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CC(C)=NO)CC3)cc21", "properties": {"plogp": {"source": 0.21, "target": 1.67, "change": 1.46}, "qed": {"source": 0.46, "target": 0.7, "change": 0.24}, "drd2": {"source": 0.03, "target": 0.68, "change": 0.65}, "bbbp": {"source": 0.34, "target": 0.56, "change": 0.22}, "... | bbbp+plogp+qed | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CC(C)=NO)CC3)cc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | {
"plogp": {
"source": 0.21,
"target": 1.67,
"change": 1.46
},
"qed": {
"source": 0.46,
"target": 0.7,
"change": 0.24
},
"drd2": {
"source": 0.03,
"target": 0.68,
"change": 0.65
},
"bbbp": {
"source": 0.34,
"target": 0.56,
"change": 0.22
},
"mutagenicity... | 2 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | bbbp+plogp+qed |
mumoinstruct:train:a8f4e354aac8828d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)CC(NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)C(=O)O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CC(C)CC(NC(=O)c1ccc(Cl)cc1)C(=O)O </SMILES> | {"source_smiles": "CC(C)CC(NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)C(=O)O", "properties": {"plogp": {"source": 0.03, "target": 1.45, "change": 1.42}, "qed": {"source": 0.71, "target": 0.86, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.25, "target": 0.52, "change": 0.27}, "mutageni... | bbbp+plogp+qed | CC(C)CC(NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)C(=O)O | CC(C)CC(NC(=O)c1ccc(Cl)cc1)C(=O)O | {
"plogp": {
"source": 0.03,
"target": 1.45,
"change": 1.42
},
"qed": {
"source": 0.71,
"target": 0.86,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.25,
"target": 0.52,
"change": 0.27
},
"mutagenicity": {
... | 5 | train | seen | CC(C)CC(NC(=O)c1ccc(Cl)cc1)C(=O)O | bbbp+plogp+qed |
mumoinstruct:train:6b47f59a0e1e4dcd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)C(NC(=O)NC1CC[NH+](C)CC1)c1nc(-c2ccncc2)no1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> CC(C)C(C)NC(=O)NC(c1nc(-c2ccncc2)no1)C(C)C </SMILES> | {"source_smiles": "CC(C)C(NC(=O)NC1CC[NH+](C)CC1)c1nc(-c2ccncc2)no1", "properties": {"plogp": {"source": -2.0, "target": 0.51, "change": 2.51}, "qed": {"source": 0.73, "target": 0.85, "change": 0.12}, "drd2": {"source": 0.03, "target": 0.0, "change": -0.03}, "bbbp": {"source": 0.37, "target": 0.78, "change": 0.41}, "mu... | bbbp+plogp+qed | CC(C)C(NC(=O)NC1CC[NH+](C)CC1)c1nc(-c2ccncc2)no1 | CC(C)C(C)NC(=O)NC(c1nc(-c2ccncc2)no1)C(C)C | {
"plogp": {
"source": -2,
"target": 0.51,
"change": 2.51
},
"qed": {
"source": 0.73,
"target": 0.85,
"change": 0.12
},
"drd2": {
"source": 0.03,
"target": 0,
"change": -0.03
},
"bbbp": {
"source": 0.37,
"target": 0.78,
"change": 0.41
},
"mutagenicity": ... | 2 | train | seen | CC(C)C(C)NC(=O)NC(c1nc(-c2ccncc2)no1)C(C)C | bbbp+plogp+qed |
mumoinstruct:train:7786393ddcc32017 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cnc(SC2CCC([NH3+])(CO)C2)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should onl... | <SMILES> Cc1cnc(SC2CCC([NH3+])(COc3ccccc3)C2)nc1 </SMILES> | {"source_smiles": "Cc1cnc(SC2CCC([NH3+])(CO)C2)nc1", "properties": {"plogp": {"source": -3.05, "target": -0.85, "change": 2.2}, "qed": {"source": 0.75, "target": 0.86, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.52, "target": 0.88, "change": 0.36}, "mutagenicity": {"sour... | bbbp+plogp+qed | Cc1cnc(SC2CCC([NH3+])(CO)C2)nc1 | Cc1cnc(SC2CCC([NH3+])(COc3ccccc3)C2)nc1 | {
"plogp": {
"source": -3.05,
"target": -0.85,
"change": 2.2
},
"qed": {
"source": 0.75,
"target": 0.86,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.52,
"target": 0.88,
"change": 0.36
},
"mutagenicity": {
... | 4 | train | seen | Cc1cnc(SC2CCC([NH3+])(COc3ccccc3)C2)nc1 | bbbp+plogp+qed |
mumoinstruct:train:a9856c06a26fc7b5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(CC#N)[NH2+]CCC(=O)NC1CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only co... | <SMILES> Cc1ccc(C(CC#N)[NH2+]CCC(=O)NC2CC2)cc1 </SMILES> | {"source_smiles": "CC(CC#N)[NH2+]CCC(=O)NC1CC1", "properties": {"plogp": {"source": -3.23, "target": -1.45, "change": 1.78}, "qed": {"source": 0.6, "target": 0.78, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.52, "target": 0.76, "change": 0.24}, "mutagenicity": {"source":... | bbbp+plogp+qed | CC(CC#N)[NH2+]CCC(=O)NC1CC1 | Cc1ccc(C(CC#N)[NH2+]CCC(=O)NC2CC2)cc1 | {
"plogp": {
"source": -3.23,
"target": -1.45,
"change": 1.78
},
"qed": {
"source": 0.6,
"target": 0.78,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.52,
"target": 0.76,
"change": 0.24
},
"mutagenicity": {
... | 0 | train | seen | Cc1ccc(C(CC#N)[NH2+]CCC(=O)NC2CC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:af018d9c7748efb8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc(CN2CCCNCCNCCCNCC2)c2cccnc12 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> CN1CCN(Cc2ccc(O)c3ncccc23)CC1 </SMILES> | {"source_smiles": "Oc1ccc(CN2CCCNCCNCCCNCC2)c2cccnc12", "properties": {"plogp": {"source": -28.55, "target": 0.83, "change": 29.38}, "qed": {"source": 0.65, "target": 0.89, "change": 0.24}, "drd2": {"source": 0.34, "target": 0.07, "change": -0.27}, "bbbp": {"source": 0.57, "target": 0.96, "change": 0.39}, "mutagenicity... | bbbp+plogp+qed | Oc1ccc(CN2CCCNCCNCCCNCC2)c2cccnc12 | CN1CCN(Cc2ccc(O)c3ncccc23)CC1 | {
"plogp": {
"source": -28.55,
"target": 0.83,
"change": 29.38
},
"qed": {
"source": 0.65,
"target": 0.89,
"change": 0.24
},
"drd2": {
"source": 0.34,
"target": 0.07,
"change": -0.27
},
"bbbp": {
"source": 0.57,
"target": 0.96,
"change": 0.39
},
"mutagen... | 1 | train | seen | CN1CCN(Cc2ccc(O)c3ncccc23)CC1 | bbbp+plogp+qed |
mumoinstruct:train:e250398aae232997 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCNCC(O)C3)c(F)cc2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(C4CC4)CC3)c(F)cc2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cn(C2CC2)c2cc(N3CCNCC(O)C3)c(F)cc2c1=O", "properties": {"plogp": {"source": -4.51, "target": 0.9, "change": 5.41}, "qed": {"source": 0.75, "target": 0.89, "change": 0.14}, "drd2": {"source": 0.04, "target": 0.47, "change": 0.43}, "bbbp": {"source": 0.15, "target": 0.55, "change": 0.4}, "mutag... | bbbp+plogp+qed | O=C(O)c1cn(C2CC2)c2cc(N3CCNCC(O)C3)c(F)cc2c1=O | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C4CC4)CC3)c(F)cc2c1=O | {
"plogp": {
"source": -4.51,
"target": 0.9,
"change": 5.41
},
"qed": {
"source": 0.75,
"target": 0.89,
"change": 0.14
},
"drd2": {
"source": 0.04,
"target": 0.47,
"change": 0.43
},
"bbbp": {
"source": 0.15,
"target": 0.55,
"change": 0.4
},
"mutagenicity... | 1 | train | seen | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C4CC4)CC3)c(F)cc2c1=O | bbbp+plogp+qed |
mumoinstruct:train:7d65f85705a86ad0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(CC(=O)O)C(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase ... | <SMILES> CN(C)c1cccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)c1 </SMILES> | {"source_smiles": "NC(CC(=O)O)C(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -21.71, "target": -19.66, "change": 2.05}, "qed": {"source": 0.41, "target": 0.6, "change": 0.19}, "drd2": {"source": 0.16, "target": 0.48, "change": 0.32}, "bbbp": {"source": 0.62, "target": 0.9, "change... | bbbp+plogp+qed | NC(CC(=O)O)C(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | CN(C)c1cccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)c1 | {
"plogp": {
"source": -21.71,
"target": -19.66,
"change": 2.05
},
"qed": {
"source": 0.41,
"target": 0.6,
"change": 0.19
},
"drd2": {
"source": 0.16,
"target": 0.48,
"change": 0.32
},
"bbbp": {
"source": 0.62,
"target": 0.9,
"change": 0.28
},
"mutagenic... | 1 | train | seen | CN(C)c1cccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)c1 | bbbp+plogp+qed |
mumoinstruct:train:35e1208d96aba263 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(C[NH+]2CCC([NH+]3CCCC3)C2)cc1C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> Cc1ccc(C[NH+]2CCC(SC3CCCC3)C2)cc1C </SMILES> | {"source_smiles": "Cc1ccc(C[NH+]2CCC([NH+]3CCCC3)C2)cc1C", "properties": {"plogp": {"source": -4.32, "target": -0.93, "change": 3.39}, "qed": {"source": 0.76, "target": 0.89, "change": 0.13}, "drd2": {"source": 0.06, "target": 0.01, "change": -0.05}, "bbbp": {"source": 0.25, "target": 0.86, "change": 0.61}, "mutagenici... | bbbp+plogp+qed | Cc1ccc(C[NH+]2CCC([NH+]3CCCC3)C2)cc1C | Cc1ccc(C[NH+]2CCC(SC3CCCC3)C2)cc1C | {
"plogp": {
"source": -4.32,
"target": -0.93,
"change": 3.39
},
"qed": {
"source": 0.76,
"target": 0.89,
"change": 0.13
},
"drd2": {
"source": 0.06,
"target": 0.01,
"change": -0.05
},
"bbbp": {
"source": 0.25,
"target": 0.86,
"change": 0.61
},
"mutageni... | 2 | train | seen | Cc1ccc(C[NH+]2CCC(SC3CCCC3)C2)cc1C | bbbp+plogp+qed |
mumoinstruct:train:278d7d38ba3600e7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(O)CC(C)[NH+]1CC(C)C(C)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only co... | <SMILES> CC(O)CC(C)[NH+]1CC(C)C(c2ccccc2)C1 </SMILES> | {"source_smiles": "CC(O)CC(C)[NH+]1CC(C)C(C)C1", "properties": {"plogp": {"source": -4.34, "target": -2.49, "change": 1.85}, "qed": {"source": 0.65, "target": 0.83, "change": 0.18}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.18, "target": 0.46, "change": 0.28}, "mutagenicity": {"sourc... | bbbp+plogp+qed | CC(O)CC(C)[NH+]1CC(C)C(C)C1 | CC(O)CC(C)[NH+]1CC(C)C(c2ccccc2)C1 | {
"plogp": {
"source": -4.34,
"target": -2.49,
"change": 1.85
},
"qed": {
"source": 0.65,
"target": 0.83,
"change": 0.18
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.18,
"target": 0.46,
"change": 0.28
},
"mutagenicity... | 2 | train | seen | CC(O)CC(C)[NH+]1CC(C)C(c2ccccc2)C1 | bbbp+plogp+qed |
mumoinstruct:train:8dee24a3795848f7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH2+]C1(C(=O)[O-])CCCC(Sc2n[nH]c(=O)n2C)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> C[NH2+]C1(C(=O)[O-])CCCC(Sc2nccn2C)C1 </SMILES> | {"source_smiles": "C[NH2+]C1(C(=O)[O-])CCCC(Sc2n[nH]c(=O)n2C)C1", "properties": {"plogp": {"source": -5.33, "target": -4.31, "change": 1.02}, "qed": {"source": 0.65, "target": 0.77, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.24, "target": 0.44, "change": 0.2}, "mutageni... | bbbp+plogp+qed | C[NH2+]C1(C(=O)[O-])CCCC(Sc2n[nH]c(=O)n2C)C1 | C[NH2+]C1(C(=O)[O-])CCCC(Sc2nccn2C)C1 | {
"plogp": {
"source": -5.33,
"target": -4.31,
"change": 1.02
},
"qed": {
"source": 0.65,
"target": 0.77,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.24,
"target": 0.44,
"change": 0.2
},
"mutagenicity": {
... | 5 | train | seen | C[NH2+]C1(C(=O)[O-])CCCC(Sc2nccn2C)C1 | bbbp+plogp+qed |
mumoinstruct:train:4af964f90357a50d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1C(C(=O)[O-])CC[NH+]1C1CCCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only... | <SMILES> CC1C(C(=O)[O-])CC[NH+]1C1CCC(C(F)(F)F)CC1 </SMILES> | {"source_smiles": "CC1C(C(=O)[O-])CC[NH+]1C1CCCC1", "properties": {"plogp": {"source": -5.32, "target": -4.16, "change": 1.16}, "qed": {"source": 0.62, "target": 0.78, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.17, "target": 0.53, "change": 0.36}, "mutagenicity": {"so... | bbbp+plogp+qed | CC1C(C(=O)[O-])CC[NH+]1C1CCCC1 | CC1C(C(=O)[O-])CC[NH+]1C1CCC(C(F)(F)F)CC1 | {
"plogp": {
"source": -5.32,
"target": -4.16,
"change": 1.16
},
"qed": {
"source": 0.62,
"target": 0.78,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.17,
"target": 0.53,
"change": 0.36
},
"mutagenicity... | 4 | train | seen | CC1C(C(=O)[O-])CC[NH+]1C1CCC(C(F)(F)F)CC1 | bbbp+plogp+qed |
mumoinstruct:train:87a5c09d22bacdaf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+](C)CC(N)c1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contai... | <SMILES> CC[NH+](C)CC(c1ccccc1)c1ccc(N)cc1 </SMILES> | {"source_smiles": "CC[NH+](C)CC(N)c1ccccc1", "properties": {"plogp": {"source": -2.57, "target": -0.83, "change": 1.74}, "qed": {"source": 0.68, "target": 0.79, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.31, "target": 0.63, "change": 0.32}, "mutagenicity": {"source": ... | bbbp+plogp+qed | CC[NH+](C)CC(N)c1ccccc1 | CC[NH+](C)CC(c1ccccc1)c1ccc(N)cc1 | {
"plogp": {
"source": -2.57,
"target": -0.83,
"change": 1.74
},
"qed": {
"source": 0.68,
"target": 0.79,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.31,
"target": 0.63,
"change": 0.32
},
"mutagenicity... | 1 | train | seen | CC[NH+](C)CC(c1ccccc1)c1ccc(N)cc1 | bbbp+plogp+qed |
mumoinstruct:train:b428b1bc24f39c39 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC([NH2+]C1CC[NH+](Cc2ccccc2)C(C)C1)C(O)c1ccc(Cl)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> CC1CCC([NH2+]C(C)C(O)c2ccc(Cl)cc2)C1 </SMILES> | {"source_smiles": "CC([NH2+]C1CC[NH+](Cc2ccccc2)C(C)C1)C(O)c1ccc(Cl)cc1", "properties": {"plogp": {"source": -2.45, "target": -1.27, "change": 1.18}, "qed": {"source": 0.71, "target": 0.87, "change": 0.16}, "drd2": {"source": 0.02, "target": 0.02, "change": 0.0}, "bbbp": {"source": 0.35, "target": 0.68, "change": 0.33}... | bbbp+plogp+qed | CC([NH2+]C1CC[NH+](Cc2ccccc2)C(C)C1)C(O)c1ccc(Cl)cc1 | CC1CCC([NH2+]C(C)C(O)c2ccc(Cl)cc2)C1 | {
"plogp": {
"source": -2.45,
"target": -1.27,
"change": 1.18
},
"qed": {
"source": 0.71,
"target": 0.87,
"change": 0.16
},
"drd2": {
"source": 0.02,
"target": 0.02,
"change": 0
},
"bbbp": {
"source": 0.35,
"target": 0.68,
"change": 0.33
},
"mutagenicity... | 4 | train | seen | CC1CCC([NH2+]C(C)C(O)c2ccc(Cl)cc2)C1 | bbbp+plogp+qed |
mumoinstruct:train:5ffef4e6ebc89123 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> COc1ccc(C2CC(=O)c3c(O)cc(O)cc3O2)cc1 </SMILES> | {"source_smiles": "COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2O)cc1", "properties": {"plogp": {"source": -0.33, "target": 0.85, "change": 1.18}, "qed": {"source": 0.78, "target": 0.89, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.16, "target": 0.44, "change": 0.28}, "mutagenicity"... | bbbp+plogp+qed | COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2O)cc1 | COc1ccc(C2CC(=O)c3c(O)cc(O)cc3O2)cc1 | {
"plogp": {
"source": -0.33,
"target": 0.85,
"change": 1.18
},
"qed": {
"source": 0.78,
"target": 0.89,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.16,
"target": 0.44,
"change": 0.28
},
"mutagenicity"... | 2 | train | seen | COc1ccc(C2CC(=O)c3c(O)cc(O)cc3O2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:0a2467bcd7be069e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)C1CCC(NC(=O)C(=O)Nc2cc(F)ccc2F)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> CSC1CCC(NC(=O)C(=O)Nc2cc(F)ccc2F)C1 </SMILES> | {"source_smiles": "C[NH+](C)C1CCC(NC(=O)C(=O)Nc2cc(F)ccc2F)C1", "properties": {"plogp": {"source": -2.45, "target": -0.03, "change": 2.42}, "qed": {"source": 0.69, "target": 0.84, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.61, "target": 0.97, "change": 0.36}, "mutagenic... | bbbp+plogp+qed | C[NH+](C)C1CCC(NC(=O)C(=O)Nc2cc(F)ccc2F)C1 | CSC1CCC(NC(=O)C(=O)Nc2cc(F)ccc2F)C1 | {
"plogp": {
"source": -2.45,
"target": -0.03,
"change": 2.42
},
"qed": {
"source": 0.69,
"target": 0.84,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.61,
"target": 0.97,
"change": 0.36
},
"mutagenicity": {
... | 0 | train | seen | CSC1CCC(NC(=O)C(=O)Nc2cc(F)ccc2F)C1 | bbbp+plogp+qed |
mumoinstruct:train:9aa84ee75af9510d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C=CCCCC(C)[NH+]1CCN(C(=O)C[NH+](C)C)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> C=CCCCC(C)[NH+]1CCN(C(=O)N(C)C)CC1 </SMILES> | {"source_smiles": "C=CCCCC(C)[NH+]1CCN(C(=O)C[NH+](C)C)CC1", "properties": {"plogp": {"source": -5.29, "target": -2.86, "change": 2.43}, "qed": {"source": 0.43, "target": 0.57, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.31, "target": 0.59, "change": 0.28}, "mutagenicity... | bbbp+plogp+qed | C=CCCCC(C)[NH+]1CCN(C(=O)C[NH+](C)C)CC1 | C=CCCCC(C)[NH+]1CCN(C(=O)N(C)C)CC1 | {
"plogp": {
"source": -5.29,
"target": -2.86,
"change": 2.43
},
"qed": {
"source": 0.43,
"target": 0.57,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.31,
"target": 0.59,
"change": 0.28
},
"mutagenicity": {
... | 2 | train | seen | C=CCCCC(C)[NH+]1CCN(C(=O)N(C)C)CC1 | bbbp+plogp+qed |
mumoinstruct:train:d5bd5242cbd1dc01 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1cncc(OCC2CCCN2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain a... | <SMILES> c1ccc(Nc2cncc(OCC3CCCN3)c2)cc1 </SMILES> | {"source_smiles": "Oc1cncc(OCC2CCCN2)c1", "properties": {"plogp": {"source": -0.83, "target": 1.0, "change": 1.83}, "qed": {"source": 0.75, "target": 0.88, "change": 0.13}, "drd2": {"source": 0.07, "target": 0.16, "change": 0.09}, "bbbp": {"source": 0.57, "target": 0.93, "change": 0.36}, "mutagenicity": {"source": 0.13... | bbbp+plogp+qed | Oc1cncc(OCC2CCCN2)c1 | c1ccc(Nc2cncc(OCC3CCCN3)c2)cc1 | {
"plogp": {
"source": -0.83,
"target": 1,
"change": 1.83
},
"qed": {
"source": 0.75,
"target": 0.88,
"change": 0.13
},
"drd2": {
"source": 0.07,
"target": 0.16,
"change": 0.09
},
"bbbp": {
"source": 0.57,
"target": 0.93,
"change": 0.36
},
"mutagenicity"... | 1 | train | seen | c1ccc(Nc2cncc(OCC3CCCN3)c2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:23a2c567997b694b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)N1CCN(S(C)(=O)=O)C(CN2CCC(c3cc(-c4ccncc4)c(-c4ccc(F)cc4)[nH]3)CC2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized ... | <SMILES> CC(=O)CN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1 </SMILES> | {"source_smiles": "CS(=O)(=O)N1CCN(S(C)(=O)=O)C(CN2CCC(c3cc(-c4ccncc4)c(-c4ccc(F)cc4)[nH]3)CC2)C1", "properties": {"plogp": {"source": 0.06, "target": 2.37, "change": 2.31}, "qed": {"source": 0.46, "target": 0.7, "change": 0.24}, "drd2": {"source": 0.42, "target": 0.94, "change": 0.52}, "bbbp": {"source": 0.7, "target"... | bbbp+plogp+qed | CS(=O)(=O)N1CCN(S(C)(=O)=O)C(CN2CCC(c3cc(-c4ccncc4)c(-c4ccc(F)cc4)[nH]3)CC2)C1 | CC(=O)CN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1 | {
"plogp": {
"source": 0.06,
"target": 2.37,
"change": 2.31
},
"qed": {
"source": 0.46,
"target": 0.7,
"change": 0.24
},
"drd2": {
"source": 0.42,
"target": 0.94,
"change": 0.52
},
"bbbp": {
"source": 0.7,
"target": 0.96,
"change": 0.26
},
"mutagenicity"... | 1 | train | seen | CC(=O)CN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:072a26bc98eee42a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1Sc2ccc(S(=O)(=O)N3CCC(C(=O)NCc4ccco4)CC3)cc2NC1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> O=C(NCc1ccco1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 </SMILES> | {"source_smiles": "CC1Sc2ccc(S(=O)(=O)N3CCC(C(=O)NCc4ccco4)CC3)cc2NC1=O", "properties": {"plogp": {"source": 0.27, "target": 1.6, "change": 1.33}, "qed": {"source": 0.73, "target": 0.86, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.54, "target": 0.75, "change": 0.21}, "mu... | bbbp+plogp+qed | CC1Sc2ccc(S(=O)(=O)N3CCC(C(=O)NCc4ccco4)CC3)cc2NC1=O | O=C(NCc1ccco1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 | {
"plogp": {
"source": 0.27,
"target": 1.6,
"change": 1.33
},
"qed": {
"source": 0.73,
"target": 0.86,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.54,
"target": 0.75,
"change": 0.21
},
"mutagenicity": {
... | 1 | train | seen | O=C(NCc1ccco1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:466f15880924ad18 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC(C)NC(=O)c1ccc(NC(=O)C[NH+](C)C)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> CCC(C)NC(=O)c1ccc(NC(=O)Cc2ccc(F)cc2)cc1 </SMILES> | {"source_smiles": "CCC(C)NC(=O)c1ccc(NC(=O)C[NH+](C)C)cc1", "properties": {"plogp": {"source": -1.47, "target": 2.08, "change": 3.55}, "qed": {"source": 0.7, "target": 0.85, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.59, "target": 0.86, "change": 0.27}, "mutagenicity": ... | bbbp+plogp+qed | CCC(C)NC(=O)c1ccc(NC(=O)C[NH+](C)C)cc1 | CCC(C)NC(=O)c1ccc(NC(=O)Cc2ccc(F)cc2)cc1 | {
"plogp": {
"source": -1.47,
"target": 2.08,
"change": 3.55
},
"qed": {
"source": 0.7,
"target": 0.85,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.59,
"target": 0.86,
"change": 0.27
},
"mutagenicity": {
... | 2 | train | seen | CCC(C)NC(=O)c1ccc(NC(=O)Cc2ccc(F)cc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:9245550c677e7c5f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)C1CCCO1 </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)C1CCCO1 </SMILES> | {"source_smiles": "O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)C1CCCO1", "properties": {"plogp": {"source": -0.78, "target": 0.75, "change": 1.53}, "qed": {"source": 0.74, "target": 0.92, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.66, "target": 0.99, "change": 0.33}, "muta... | bbbp+plogp+qed | O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)C1CCCO1 | O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)C1CCCO1 | {
"plogp": {
"source": -0.78,
"target": 0.75,
"change": 1.53
},
"qed": {
"source": 0.74,
"target": 0.92,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.66,
"target": 0.99,
"change": 0.33
},
"mutagenicity": {
... | 2 | train | seen | O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)C1CCCO1 | bbbp+plogp+qed |
mumoinstruct:train:2b006750966b1f19 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(CNC(=O)c1c[nH]c2nccc(Cl)c12)N1CC[NH+](C)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> CC(CNC(=O)c1c[nH]c2nccc(Cl)c12)CN1CCOCC1 </SMILES> | {"source_smiles": "CC(CNC(=O)c1c[nH]c2nccc(Cl)c12)N1CC[NH+](C)CC1", "properties": {"plogp": {"source": -2.71, "target": -0.16, "change": 2.55}, "qed": {"source": 0.75, "target": 0.87, "change": 0.12}, "drd2": {"source": 0.51, "target": 0.08, "change": -0.43}, "bbbp": {"source": 0.41, "target": 0.84, "change": 0.43}, "m... | bbbp+plogp+qed | CC(CNC(=O)c1c[nH]c2nccc(Cl)c12)N1CC[NH+](C)CC1 | CC(CNC(=O)c1c[nH]c2nccc(Cl)c12)CN1CCOCC1 | {
"plogp": {
"source": -2.71,
"target": -0.16,
"change": 2.55
},
"qed": {
"source": 0.75,
"target": 0.87,
"change": 0.12
},
"drd2": {
"source": 0.51,
"target": 0.08,
"change": -0.43
},
"bbbp": {
"source": 0.41,
"target": 0.84,
"change": 0.43
},
"mutageni... | 4 | train | seen | CC(CNC(=O)c1c[nH]c2nccc(Cl)c12)CN1CCOCC1 | bbbp+plogp+qed |
mumoinstruct:train:56ab5fda72134767 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2cc(F)c(N3CCON(C(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
Y... | <SMILES> CC(=O)NCC1CN(c2cc(F)c(N3CC4CC4C3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2cc(F)c(N3CCON(C(C)=O)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -4.75, "target": -0.91, "change": 3.84}, "qed": {"source": 0.79, "target": 0.9, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.73, "target": 0.97, "change": 0.24... | bbbp+plogp+qed | CC(=O)NCC1CN(c2cc(F)c(N3CCON(C(C)=O)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2cc(F)c(N3CC4CC4C3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -4.75,
"target": -0.91,
"change": 3.84
},
"qed": {
"source": 0.79,
"target": 0.9,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.73,
"target": 0.97,
"change": 0.24
},
"mutagenicity"... | 2 | train | seen | CC(=O)NCC1CN(c2cc(F)c(N3CC4CC4C3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:0832ae4288f17891 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(Cl)ccc1OC(C)C(=O)NC1CC[NH+](CC(=O)N(C)C)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> Cc1cc(Cl)ccc1OC(C)C(=O)NC1CC1 </SMILES> | {"source_smiles": "Cc1cc(Cl)ccc1OC(C)C(=O)NC1CC[NH+](CC(=O)N(C)C)CC1", "properties": {"plogp": {"source": -1.97, "target": 1.31, "change": 3.28}, "qed": {"source": 0.76, "target": 0.9, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.49, "target": 0.97, "change": 0.48}, "m... | bbbp+plogp+qed | Cc1cc(Cl)ccc1OC(C)C(=O)NC1CC[NH+](CC(=O)N(C)C)CC1 | Cc1cc(Cl)ccc1OC(C)C(=O)NC1CC1 | {
"plogp": {
"source": -1.97,
"target": 1.31,
"change": 3.28
},
"qed": {
"source": 0.76,
"target": 0.9,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.49,
"target": 0.97,
"change": 0.48
},
"mutagenicity"... | 5 | train | seen | Cc1cc(Cl)ccc1OC(C)C(=O)NC1CC1 | bbbp+plogp+qed |
mumoinstruct:train:1c2abd44d63c14fe | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Nc1ccccc1Cl)c1cnc(NCCO)cn1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only... | <SMILES> CCCNc1cnc(C(=O)Nc2ccccc2Cl)cn1 </SMILES> | {"source_smiles": "O=C(Nc1ccccc1Cl)c1cnc(NCCO)cn1", "properties": {"plogp": {"source": 0.87, "target": 1.95, "change": 1.08}, "qed": {"source": 0.78, "target": 0.89, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.73, "target": 0.95, "change": 0.22}, "mutagenicity": {"source... | bbbp+plogp+qed | O=C(Nc1ccccc1Cl)c1cnc(NCCO)cn1 | CCCNc1cnc(C(=O)Nc2ccccc2Cl)cn1 | {
"plogp": {
"source": 0.87,
"target": 1.95,
"change": 1.08
},
"qed": {
"source": 0.78,
"target": 0.89,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.73,
"target": 0.95,
"change": 0.22
},
"mutagenicity": {
... | 1 | train | seen | CCCNc1cnc(C(=O)Nc2ccccc2Cl)cn1 | bbbp+plogp+qed |
mumoinstruct:train:32ffd083c09f76b5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCN(C)C(=O)C1Cc2[nH+]c[nH]c2CN1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should onl... | <SMILES> CCN(C(=O)C1Cc2[nH+]c[nH]c2CN1)c1ccc(F)cc1 </SMILES> | {"source_smiles": "CCN(C)C(=O)C1Cc2[nH+]c[nH]c2CN1", "properties": {"plogp": {"source": -4.11, "target": -2.06, "change": 2.05}, "qed": {"source": 0.68, "target": 0.89, "change": 0.21}, "drd2": {"source": 0.02, "target": 0.06, "change": 0.04}, "bbbp": {"source": 0.58, "target": 0.85, "change": 0.27}, "mutagenicity": {"... | bbbp+plogp+qed | CCN(C)C(=O)C1Cc2[nH+]c[nH]c2CN1 | CCN(C(=O)C1Cc2[nH+]c[nH]c2CN1)c1ccc(F)cc1 | {
"plogp": {
"source": -4.11,
"target": -2.06,
"change": 2.05
},
"qed": {
"source": 0.68,
"target": 0.89,
"change": 0.21
},
"drd2": {
"source": 0.02,
"target": 0.06,
"change": 0.04
},
"bbbp": {
"source": 0.58,
"target": 0.85,
"change": 0.27
},
"mutagenic... | 0 | train | seen | CCN(C(=O)C1Cc2[nH+]c[nH]c2CN1)c1ccc(F)cc1 | bbbp+plogp+qed |
mumoinstruct:train:10f9331dd84186f0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+](CC)CC(C)NC(=O)NC1C=CC(C(=O)[O-])C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> COCCC(C)NC(=O)NC1C=CC(C(=O)[O-])C1 </SMILES> | {"source_smiles": "CC[NH+](CC)CC(C)NC(=O)NC1C=CC(C(=O)[O-])C1", "properties": {"plogp": {"source": -5.49, "target": -3.35, "change": 2.14}, "qed": {"source": 0.49, "target": 0.62, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.21, "target": 0.96, "change": 0.75}, "mutage... | bbbp+plogp+qed | CC[NH+](CC)CC(C)NC(=O)NC1C=CC(C(=O)[O-])C1 | COCCC(C)NC(=O)NC1C=CC(C(=O)[O-])C1 | {
"plogp": {
"source": -5.49,
"target": -3.35,
"change": 2.14
},
"qed": {
"source": 0.49,
"target": 0.62,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.21,
"target": 0.96,
"change": 0.75
},
"mutagenicit... | 5 | train | seen | COCCC(C)NC(=O)NC1C=CC(C(=O)[O-])C1 | bbbp+plogp+qed |
mumoinstruct:train:0818da74c8e5795c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and incre... | <SMILES> C=CC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "CC(=O)NCC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -21.95, "target": -20.69, "change": 1.26}, "qed": {"source": 0.35, "target": 0.67, "change": 0.32}, "drd2": {"source": 0.02, "target": 0.4, "change": 0.38}, "bbbp": {"source": 0.56, "target": 0.89, "c... | bbbp+plogp+qed | CC(=O)NCC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | C=CC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -21.95,
"target": -20.69,
"change": 1.26
},
"qed": {
"source": 0.35,
"target": 0.67,
"change": 0.32
},
"drd2": {
"source": 0.02,
"target": 0.4,
"change": 0.38
},
"bbbp": {
"source": 0.56,
"target": 0.89,
"change": 0.33
},
"mutageni... | 2 | train | seen | C=CC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | bbbp+plogp+qed |
mumoinstruct:train:27de14fc32e7fb08 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC(C(=O)Nc1cc(C)on1)[NH+]1CCN(S(=O)(=O)N2CC(C)OC(C)C2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase Q... | <SMILES> CCC(C(=O)Nc1cc(C)on1)[NH+]1CCCC1 </SMILES> | {"source_smiles": "CCC(C(=O)Nc1cc(C)on1)[NH+]1CCN(S(=O)(=O)N2CC(C)OC(C)C2)CC1", "properties": {"plogp": {"source": -3.97, "target": -2.95, "change": 1.02}, "qed": {"source": 0.62, "target": 0.8, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.4, "target": 0.89, "change": 0.4... | bbbp+plogp+qed | CCC(C(=O)Nc1cc(C)on1)[NH+]1CCN(S(=O)(=O)N2CC(C)OC(C)C2)CC1 | CCC(C(=O)Nc1cc(C)on1)[NH+]1CCCC1 | {
"plogp": {
"source": -3.97,
"target": -2.95,
"change": 1.02
},
"qed": {
"source": 0.62,
"target": 0.8,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.4,
"target": 0.89,
"change": 0.49
},
"mutagenicity": {
... | 2 | train | seen | CCC(C(=O)Nc1cc(C)on1)[NH+]1CCCC1 | bbbp+plogp+qed |
mumoinstruct:train:c4688d2cfce1e2a0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCNS3(=O)=O)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CC(=O)NCC1CN(c2ccc(-n3cncn3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCNS3(=O)=O)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -2.04, "target": -0.79, "change": 1.25}, "qed": {"source": 0.77, "target": 0.9, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.53, "target": 0.86, "change": 0.33}, "mutag... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCNS3(=O)=O)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(-n3cncn3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -2.04,
"target": -0.79,
"change": 1.25
},
"qed": {
"source": 0.77,
"target": 0.9,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.53,
"target": 0.86,
"change": 0.33
},
"mutagenicity": {
... | 0 | train | seen | CC(=O)NCC1CN(c2ccc(-n3cncn3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:4facce99d93bb015 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)Oc1ccc(OS(N)(=O)=O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> NS(=O)(=O)Oc1ccc2ccccc2c1 </SMILES> | {"source_smiles": "NS(=O)(=O)Oc1ccc(OS(N)(=O)=O)cc1", "properties": {"plogp": {"source": -1.43, "target": 0.9, "change": 2.33}, "qed": {"source": 0.71, "target": 0.84, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.54, "target": 0.9, "change": 0.36}, "mutagenicity": {"sourc... | bbbp+plogp+qed | NS(=O)(=O)Oc1ccc(OS(N)(=O)=O)cc1 | NS(=O)(=O)Oc1ccc2ccccc2c1 | {
"plogp": {
"source": -1.43,
"target": 0.9,
"change": 2.33
},
"qed": {
"source": 0.71,
"target": 0.84,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.54,
"target": 0.9,
"change": 0.36
},
"mutagenicity": {
... | 1 | train | seen | NS(=O)(=O)Oc1ccc2ccccc2c1 | bbbp+plogp+qed |
mumoinstruct:train:30e29bd97f89360f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)Nc1ccc(S(=O)(=O)NCCc2c[nH]cn2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> CC(=O)Nc1ccc(S(=O)(=O)NCCc2ccccn2)cc1 </SMILES> | {"source_smiles": "CC(=O)Nc1ccc(S(=O)(=O)NCCc2c[nH]cn2)cc1", "properties": {"plogp": {"source": -0.02, "target": 0.98, "change": 1.0}, "qed": {"source": 0.74, "target": 0.85, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.62, "target": 0.84, "change": 0.22}, "mutagenicity":... | bbbp+plogp+qed | CC(=O)Nc1ccc(S(=O)(=O)NCCc2c[nH]cn2)cc1 | CC(=O)Nc1ccc(S(=O)(=O)NCCc2ccccn2)cc1 | {
"plogp": {
"source": -0.02,
"target": 0.98,
"change": 1
},
"qed": {
"source": 0.74,
"target": 0.85,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.62,
"target": 0.84,
"change": 0.22
},
"mutagenicity": {
"... | 5 | train | seen | CC(=O)Nc1ccc(S(=O)(=O)NCCc2ccccn2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:52c89923f224b4ab | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=c1cccc2n1CC1CC2CN(CC(O)CN2CC3CC(C2)c2cccc(=O)n2C3)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> CC(C)OCC(O)CN1CC2CC(C1)c1cccc(=O)n1C2 </SMILES> | {"source_smiles": "O=c1cccc2n1CC1CC2CN(CC(O)CN2CC3CC(C2)c2cccc(=O)n2C3)C1", "properties": {"plogp": {"source": -10.25, "target": -9.21, "change": 1.04}, "qed": {"source": 0.77, "target": 0.88, "change": 0.11}, "drd2": {"source": 0.06, "target": 0.01, "change": -0.05}, "bbbp": {"source": 0.5, "target": 0.93, "change": 0... | bbbp+plogp+qed | O=c1cccc2n1CC1CC2CN(CC(O)CN2CC3CC(C2)c2cccc(=O)n2C3)C1 | CC(C)OCC(O)CN1CC2CC(C1)c1cccc(=O)n1C2 | {
"plogp": {
"source": -10.25,
"target": -9.21,
"change": 1.04
},
"qed": {
"source": 0.77,
"target": 0.88,
"change": 0.11
},
"drd2": {
"source": 0.06,
"target": 0.01,
"change": -0.05
},
"bbbp": {
"source": 0.5,
"target": 0.93,
"change": 0.43
},
"mutageni... | 1 | train | seen | CC(C)OCC(O)CN1CC2CC(C1)c1cccc(=O)n1C2 | bbbp+plogp+qed |
mumoinstruct:train:6507aa7a97ac7e00 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc2c(N3CCCC(C(=O)NCCC[NH+]4CCN(c5ccccc5)CC4)C3)[nH+]ccc2s1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> Cc1cc2c(N3CCCC(C(=O)NCCCc4ccccc4)C3)[nH+]ccc2s1 </SMILES> | {"source_smiles": "Cc1cc2c(N3CCCC(C(=O)NCCC[NH+]4CCN(c5ccccc5)CC4)C3)[nH+]ccc2s1", "properties": {"plogp": {"source": -1.66, "target": 0.75, "change": 2.41}, "qed": {"source": 0.51, "target": 0.64, "change": 0.13}, "drd2": {"source": 0.02, "target": 0.0, "change": -0.02}, "bbbp": {"source": 0.62, "target": 0.96, "chang... | bbbp+plogp+qed | Cc1cc2c(N3CCCC(C(=O)NCCC[NH+]4CCN(c5ccccc5)CC4)C3)[nH+]ccc2s1 | Cc1cc2c(N3CCCC(C(=O)NCCCc4ccccc4)C3)[nH+]ccc2s1 | {
"plogp": {
"source": -1.66,
"target": 0.75,
"change": 2.41
},
"qed": {
"source": 0.51,
"target": 0.64,
"change": 0.13
},
"drd2": {
"source": 0.02,
"target": 0,
"change": -0.02
},
"bbbp": {
"source": 0.62,
"target": 0.96,
"change": 0.34
},
"mutagenicity... | 1 | train | seen | Cc1cc2c(N3CCCC(C(=O)NCCCc4ccccc4)C3)[nH+]ccc2s1 | bbbp+plogp+qed |
mumoinstruct:train:153a06e561b169b0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCC(N)C(O)(CCO)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase ... | <SMILES> Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCCN(CCN)CC1 </SMILES> | {"source_smiles": "Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCC(N)C(O)(CCO)CC1", "properties": {"plogp": {"source": -4.97, "target": -3.37, "change": 1.6}, "qed": {"source": 0.34, "target": 0.5, "change": 0.16}, "drd2": {"source": 0.02, "target": 0.33, "change": 0.31}, "bbbp": {"source": 0.36, "target": 0.69, "change":... | bbbp+plogp+qed | Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCC(N)C(O)(CCO)CC1 | Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCCN(CCN)CC1 | {
"plogp": {
"source": -4.97,
"target": -3.37,
"change": 1.6
},
"qed": {
"source": 0.34,
"target": 0.5,
"change": 0.16
},
"drd2": {
"source": 0.02,
"target": 0.33,
"change": 0.31
},
"bbbp": {
"source": 0.36,
"target": 0.69,
"change": 0.33
},
"mutagenicit... | 5 | train | seen | Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCCN(CCN)CC1 | bbbp+plogp+qed |
mumoinstruct:train:a21698307ef47c00 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cccc(C(=O)NC(C)C(=O)NCc2ccc(C[NH+](C)C)cc2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> Cc1cccc(C(=O)NC(C)C(=O)NCCC(C)C)c1 </SMILES> | {"source_smiles": "Cc1cccc(C(=O)NC(C)C(=O)NCc2ccc(C[NH+](C)C)cc2)c1", "properties": {"plogp": {"source": -0.8, "target": 1.05, "change": 1.85}, "qed": {"source": 0.7, "target": 0.84, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.15, "target": 0.93, "change": 0.78}, "mutage... | bbbp+plogp+qed | Cc1cccc(C(=O)NC(C)C(=O)NCc2ccc(C[NH+](C)C)cc2)c1 | Cc1cccc(C(=O)NC(C)C(=O)NCCC(C)C)c1 | {
"plogp": {
"source": -0.8,
"target": 1.05,
"change": 1.85
},
"qed": {
"source": 0.7,
"target": 0.84,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.15,
"target": 0.93,
"change": 0.78
},
"mutagenicity": {
... | 4 | train | seen | Cc1cccc(C(=O)NC(C)C(=O)NCCC(C)C)c1 | bbbp+plogp+qed |
mumoinstruct:train:95683aa8ca9b85c7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1(C)CC(=O)c2cc(C(=O)O)c(O)nc2C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should o... | <SMILES> CC1(C)CC(=O)c2cc(C(=O)NCCc3ccccc3)c(O)nc2C1 </SMILES> | {"source_smiles": "CC1(C)CC(=O)c2cc(C(=O)O)c(O)nc2C1", "properties": {"plogp": {"source": -0.07, "target": 1.22, "change": 1.29}, "qed": {"source": 0.77, "target": 0.9, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.51, "target": 0.83, "change": 0.32}, "mutagenicity": {"sou... | bbbp+plogp+qed | CC1(C)CC(=O)c2cc(C(=O)O)c(O)nc2C1 | CC1(C)CC(=O)c2cc(C(=O)NCCc3ccccc3)c(O)nc2C1 | {
"plogp": {
"source": -0.07,
"target": 1.22,
"change": 1.29
},
"qed": {
"source": 0.77,
"target": 0.9,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.51,
"target": 0.83,
"change": 0.32
},
"mutagenicity": {
... | 4 | train | seen | CC1(C)CC(=O)c2cc(C(=O)NCCc3ccccc3)c(O)nc2C1 | bbbp+plogp+qed |
mumoinstruct:train:b385ca1629cfbb6c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)C1(CNC(=O)NC2CCCOc3ccccc32)CCOCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> O=C(NCc1ccccc1)NC1CCCOc2ccccc21 </SMILES> | {"source_smiles": "C[NH+](C)C1(CNC(=O)NC2CCCOc3ccccc32)CCOCC1", "properties": {"plogp": {"source": -5.29, "target": -1.76, "change": 3.53}, "qed": {"source": 0.76, "target": 0.91, "change": 0.15}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.69, "target": 0.97, "change": 0.28}, "mutage... | bbbp+plogp+qed | C[NH+](C)C1(CNC(=O)NC2CCCOc3ccccc32)CCOCC1 | O=C(NCc1ccccc1)NC1CCCOc2ccccc21 | {
"plogp": {
"source": -5.29,
"target": -1.76,
"change": 3.53
},
"qed": {
"source": 0.76,
"target": 0.91,
"change": 0.15
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.69,
"target": 0.97,
"change": 0.28
},
"mutagenicit... | 2 | train | seen | O=C(NCc1ccccc1)NC1CCCOc2ccccc21 | bbbp+plogp+qed |
mumoinstruct:train:a616c97b2f8c9f2c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CCCC(C#N)(C(O)C(=O)[O-])C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only ... | <SMILES> CCCNC(=O)C(O)C1(C#N)CCCC(C)C1 </SMILES> | {"source_smiles": "CC1CCCC(C#N)(C(O)C(=O)[O-])C1", "properties": {"plogp": {"source": -3.56, "target": -1.52, "change": 2.04}, "qed": {"source": 0.66, "target": 0.78, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.68, "target": 0.96, "change": 0.28}, "mutagenicity": {"sourc... | bbbp+plogp+qed | CC1CCCC(C#N)(C(O)C(=O)[O-])C1 | CCCNC(=O)C(O)C1(C#N)CCCC(C)C1 | {
"plogp": {
"source": -3.56,
"target": -1.52,
"change": 2.04
},
"qed": {
"source": 0.66,
"target": 0.78,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.68,
"target": 0.96,
"change": 0.28
},
"mutagenicity": {
... | 4 | train | seen | CCCNC(=O)C(O)C1(C#N)CCCC(C)C1 | bbbp+plogp+qed |
mumoinstruct:train:2be2db997c1df261 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccccc1C(=O)NN=Cc1c(O)cc(O)cc1O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> COc1ccccc1C(=O)NN=Cc1cccc(Cl)c1 </SMILES> | {"source_smiles": "COc1ccccc1C(=O)NN=Cc1c(O)cc(O)cc1O", "properties": {"plogp": {"source": 0.47, "target": 2.17, "change": 1.7}, "qed": {"source": 0.51, "target": 0.69, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.42, "target": 0.93, "change": 0.51}, "mutagenicity": {"sou... | bbbp+plogp+qed | COc1ccccc1C(=O)NN=Cc1c(O)cc(O)cc1O | COc1ccccc1C(=O)NN=Cc1cccc(Cl)c1 | {
"plogp": {
"source": 0.47,
"target": 2.17,
"change": 1.7
},
"qed": {
"source": 0.51,
"target": 0.69,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.42,
"target": 0.93,
"change": 0.51
},
"mutagenicity": {
... | 0 | train | seen | COc1ccccc1C(=O)NN=Cc1cccc(Cl)c1 | bbbp+plogp+qed |
mumoinstruct:train:94199dbb44fe6671 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1NCCCCC1[NH+]1CC(O)C(O)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only c... | <SMILES> O=C1NCCCCC1[NH+]1CC(O)C(Oc2ccccc2)C1 </SMILES> | {"source_smiles": "O=C1NCCCCC1[NH+]1CC(O)C(O)C1", "properties": {"plogp": {"source": -9.52, "target": -7.3, "change": 2.22}, "qed": {"source": 0.38, "target": 0.69, "change": 0.31}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.07, "target": 0.34, "change": 0.27}, "mutagenicity": {"source"... | bbbp+plogp+qed | O=C1NCCCCC1[NH+]1CC(O)C(O)C1 | O=C1NCCCCC1[NH+]1CC(O)C(Oc2ccccc2)C1 | {
"plogp": {
"source": -9.52,
"target": -7.3,
"change": 2.22
},
"qed": {
"source": 0.38,
"target": 0.69,
"change": 0.31
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.07,
"target": 0.34,
"change": 0.27
},
"mutagenicity": {
... | 2 | train | seen | O=C1NCCCCC1[NH+]1CC(O)C(Oc2ccccc2)C1 | bbbp+plogp+qed |
mumoinstruct:train:43d46e4a38032c0e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)CCNC(=O)c1cccc(NC(=O)c2cccc(-n3cccc3)c2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CC(C)(C)NC(=O)c1cccc(NC(=O)c2cccc(-n3cccc3)c2)c1 </SMILES> | {"source_smiles": "C[NH+](C)CCNC(=O)c1cccc(NC(=O)c2cccc(-n3cccc3)c2)c1", "properties": {"plogp": {"source": -0.06, "target": 2.63, "change": 2.69}, "qed": {"source": 0.59, "target": 0.73, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.38, "target": 0.75, "change": 0.37}, "m... | bbbp+plogp+qed | C[NH+](C)CCNC(=O)c1cccc(NC(=O)c2cccc(-n3cccc3)c2)c1 | CC(C)(C)NC(=O)c1cccc(NC(=O)c2cccc(-n3cccc3)c2)c1 | {
"plogp": {
"source": -0.06,
"target": 2.63,
"change": 2.69
},
"qed": {
"source": 0.59,
"target": 0.73,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.38,
"target": 0.75,
"change": 0.37
},
"mutagenicity": {
... | 1 | train | seen | CC(C)(C)NC(=O)c1cccc(NC(=O)c2cccc(-n3cccc3)c2)c1 | bbbp+plogp+qed |
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