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:9bbcce60b33b8495 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)N1CCc2cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)ccc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> COc1cccc(NC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)c1 </SMILES> | {"source_smiles": "CS(=O)(=O)N1CCc2cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)ccc21", "properties": {"plogp": {"source": 0.25, "target": 1.36, "change": 1.11}, "qed": {"source": 0.8, "target": 0.92, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.67, "target": 0.93, "change": 0.26}, "mut... | bbbp+plogp+qed | CS(=O)(=O)N1CCc2cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)ccc21 | COc1cccc(NC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)c1 | {
"plogp": {
"source": 0.25,
"target": 1.36,
"change": 1.11
},
"qed": {
"source": 0.8,
"target": 0.92,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.67,
"target": 0.93,
"change": 0.26
},
"mutagenicity": {
... | 1 | train | seen | COc1cccc(NC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)c1 | bbbp+plogp+qed |
mumoinstruct:train:3bbd909c709cca9a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1cc2c(n1)Nc1ccc(F)cc1N=C2N1CC[N+](C)([O-])CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> Cn1cc2c(n1)Nc1ccc(F)cc1N=C2N1CCN(CC2CC2)CC1 </SMILES> | {"source_smiles": "Cn1cc2c(n1)Nc1ccc(F)cc1N=C2N1CC[N+](C)([O-])CC1", "properties": {"plogp": {"source": -4.19, "target": -2.95, "change": 1.24}, "qed": {"source": 0.59, "target": 0.9, "change": 0.31}, "drd2": {"source": 0.04, "target": 0.74, "change": 0.7}, "bbbp": {"source": 0.68, "target": 0.99, "change": 0.31}, "mut... | bbbp+plogp+qed | Cn1cc2c(n1)Nc1ccc(F)cc1N=C2N1CC[N+](C)([O-])CC1 | Cn1cc2c(n1)Nc1ccc(F)cc1N=C2N1CCN(CC2CC2)CC1 | {
"plogp": {
"source": -4.19,
"target": -2.95,
"change": 1.24
},
"qed": {
"source": 0.59,
"target": 0.9,
"change": 0.31
},
"drd2": {
"source": 0.04,
"target": 0.74,
"change": 0.7
},
"bbbp": {
"source": 0.68,
"target": 0.99,
"change": 0.31
},
"mutagenicit... | 2 | train | seen | Cn1cc2c(n1)Nc1ccc(F)cc1N=C2N1CCN(CC2CC2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:a29d36a434abe4c2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCC(NCC(O)CO)CC3)cc12 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCNCC3)cc12 </SMILES> | {"source_smiles": "COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCC(NCC(O)CO)CC3)cc12", "properties": {"plogp": {"source": 0.69, "target": 1.74, "change": 1.05}, "qed": {"source": 0.48, "target": 0.77, "change": 0.29}, "drd2": {"source": 0.26, "target": 0.56, "change": 0.3}, "bbbp": {"source": 0.71, "target": 0.94, "change": 0.23}, "m... | bbbp+plogp+qed | COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCC(NCC(O)CO)CC3)cc12 | COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCNCC3)cc12 | {
"plogp": {
"source": 0.69,
"target": 1.74,
"change": 1.05
},
"qed": {
"source": 0.48,
"target": 0.77,
"change": 0.29
},
"drd2": {
"source": 0.26,
"target": 0.56,
"change": 0.3
},
"bbbp": {
"source": 0.71,
"target": 0.94,
"change": 0.23
},
"mutagenicity... | 5 | train | seen | COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCNCC3)cc12 | bbbp+plogp+qed |
mumoinstruct:train:0c6f7dd87dc9ddcd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(O)C(N)C(=O)N1Cc2ccccc2CC1C(=O)O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> CCC(C)C(N)C(=O)N1Cc2ccccc2CC1C(=O)O </SMILES> | {"source_smiles": "CC(O)C(N)C(=O)N1Cc2ccccc2CC1C(=O)O", "properties": {"plogp": {"source": -1.83, "target": -0.64, "change": 1.19}, "qed": {"source": 0.71, "target": 0.88, "change": 0.17}, "drd2": {"source": 0.01, "target": 0.02, "change": 0.01}, "bbbp": {"source": 0.48, "target": 0.72, "change": 0.24}, "mutagenicity":... | bbbp+plogp+qed | CC(O)C(N)C(=O)N1Cc2ccccc2CC1C(=O)O | CCC(C)C(N)C(=O)N1Cc2ccccc2CC1C(=O)O | {
"plogp": {
"source": -1.83,
"target": -0.64,
"change": 1.19
},
"qed": {
"source": 0.71,
"target": 0.88,
"change": 0.17
},
"drd2": {
"source": 0.01,
"target": 0.02,
"change": 0.01
},
"bbbp": {
"source": 0.48,
"target": 0.72,
"change": 0.24
},
"mutagenic... | 2 | train | seen | CCC(C)C(N)C(=O)N1Cc2ccccc2CC1C(=O)O | bbbp+plogp+qed |
mumoinstruct:train:f70883ddd16f46f5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(CCC(=O)O)C(N)=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C </SMILES> | {"source_smiles": "Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(CCC(=O)O)C(N)=O", "properties": {"plogp": {"source": -1.7, "target": 0.32, "change": 2.02}, "qed": {"source": 0.34, "target": 0.9, "change": 0.56}, "drd2": {"source": 0.01, "target": 0.24, "change": 0.23}, "bbbp": {"source": 0.27, "target": 0.82, "change... | bbbp+plogp+qed | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(CCC(=O)O)C(N)=O | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C | {
"plogp": {
"source": -1.7,
"target": 0.32,
"change": 2.02
},
"qed": {
"source": 0.34,
"target": 0.9,
"change": 0.56
},
"drd2": {
"source": 0.01,
"target": 0.24,
"change": 0.23
},
"bbbp": {
"source": 0.27,
"target": 0.82,
"change": 0.55
},
"mutagenicity... | 2 | train | seen | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C | bbbp+plogp+qed |
mumoinstruct:train:ba8b3127b7dd82d0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CC(=O)NCc1cccnc1)NCc1cccnc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should onl... | <SMILES> O=C(Cc1ccc(F)cc1)NCc1cccnc1 </SMILES> | {"source_smiles": "O=C(CC(=O)NCc1cccnc1)NCc1cccnc1", "properties": {"plogp": {"source": 0.3, "target": 1.63, "change": 1.33}, "qed": {"source": 0.77, "target": 0.89, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.59, "target": 0.94, "change": 0.35}, "mutagenicity": {"source... | bbbp+plogp+qed | O=C(CC(=O)NCc1cccnc1)NCc1cccnc1 | O=C(Cc1ccc(F)cc1)NCc1cccnc1 | {
"plogp": {
"source": 0.3,
"target": 1.63,
"change": 1.33
},
"qed": {
"source": 0.77,
"target": 0.89,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.59,
"target": 0.94,
"change": 0.35
},
"mutagenicity": {
... | 1 | train | seen | O=C(Cc1ccc(F)cc1)NCc1cccnc1 | bbbp+plogp+qed |
mumoinstruct:train:6e97a58768e5918e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)Nc1ccc(F)c(NC(=O)C(=O)NC2CCC([NH+](C)C)C2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> CC(=O)Nc1ccc(F)c(NC(=O)C(=O)NC2CCCC2C)c1 </SMILES> | {"source_smiles": "CC(=O)Nc1ccc(F)c(NC(=O)C(=O)NC2CCC([NH+](C)C)C2)c1", "properties": {"plogp": {"source": -2.47, "target": 0.19, "change": 2.66}, "qed": {"source": 0.57, "target": 0.74, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.46, "target": 0.92, "change": 0.46}, "mu... | bbbp+plogp+qed | CC(=O)Nc1ccc(F)c(NC(=O)C(=O)NC2CCC([NH+](C)C)C2)c1 | CC(=O)Nc1ccc(F)c(NC(=O)C(=O)NC2CCCC2C)c1 | {
"plogp": {
"source": -2.47,
"target": 0.19,
"change": 2.66
},
"qed": {
"source": 0.57,
"target": 0.74,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.46,
"target": 0.92,
"change": 0.46
},
"mutagenicity": {
... | 4 | train | seen | CC(=O)Nc1ccc(F)c(NC(=O)C(=O)NC2CCCC2C)c1 | bbbp+plogp+qed |
mumoinstruct:train:1f6188e1391b6b1f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)CCCNC(=O)C(=O)NCc1n[nH]c(=O)c2ccccc12 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> COCCCNC(=O)C(=O)NCc1n[nH]c(=O)c2ccccc12 </SMILES> | {"source_smiles": "C[NH+](C)CCCNC(=O)C(=O)NCc1n[nH]c(=O)c2ccccc12", "properties": {"plogp": {"source": -2.93, "target": -0.81, "change": 2.12}, "qed": {"source": 0.37, "target": 0.5, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.22, "target": 0.87, "change": 0.65}, "mutage... | bbbp+plogp+qed | C[NH+](C)CCCNC(=O)C(=O)NCc1n[nH]c(=O)c2ccccc12 | COCCCNC(=O)C(=O)NCc1n[nH]c(=O)c2ccccc12 | {
"plogp": {
"source": -2.93,
"target": -0.81,
"change": 2.12
},
"qed": {
"source": 0.37,
"target": 0.5,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.22,
"target": 0.87,
"change": 0.65
},
"mutagenicity": {
... | 4 | train | seen | COCCCNC(=O)C(=O)NCc1n[nH]c(=O)c2ccccc12 | bbbp+plogp+qed |
mumoinstruct:train:5876e573e7b7d4f3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(-c3nnc(C[S+](C)[O-])s3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> CC(=O)NCC1CN(c2ccc(-c3nnc(C)s3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(-c3nnc(C[S+](C)[O-])s3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -1.39, "target": 0.02, "change": 1.41}, "qed": {"source": 0.72, "target": 0.91, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.58, "target": 0.84, "change": 0.26... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(-c3nnc(C[S+](C)[O-])s3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(-c3nnc(C)s3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.39,
"target": 0.02,
"change": 1.41
},
"qed": {
"source": 0.72,
"target": 0.91,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.58,
"target": 0.84,
"change": 0.26
},
"mutagenicity": {
... | 1 | train | seen | CC(=O)NCC1CN(c2ccc(-c3nnc(C)s3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:3702b88855b45390 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2nc(C)sc2cc1NC(=O)NC1CCC([NH+](C)C)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> COc1cc2nc(C)sc2cc1NC(=O)NC1CC(C)C1 </SMILES> | {"source_smiles": "COc1cc2nc(C)sc2cc1NC(=O)NC1CCC([NH+](C)C)C1", "properties": {"plogp": {"source": -1.39, "target": 1.76, "change": 3.15}, "qed": {"source": 0.79, "target": 0.91, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.72, "target": 0.96, "change": 0.24}, "mutagenic... | bbbp+plogp+qed | COc1cc2nc(C)sc2cc1NC(=O)NC1CCC([NH+](C)C)C1 | COc1cc2nc(C)sc2cc1NC(=O)NC1CC(C)C1 | {
"plogp": {
"source": -1.39,
"target": 1.76,
"change": 3.15
},
"qed": {
"source": 0.79,
"target": 0.91,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.72,
"target": 0.96,
"change": 0.24
},
"mutagenicity": {
... | 5 | train | seen | COc1cc2nc(C)sc2cc1NC(=O)NC1CC(C)C1 | bbbp+plogp+qed |
mumoinstruct:train:2ceda1e166fb7828 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+]1CCN(c2ncc(-c3cc(=O)[nH]c(Nc4cccc(C)c4)n3)c(C)n2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase ... | <SMILES> Cc1cccc(Nc2nc(-c3cnc(N4CCCC4)nc3C)cc(=O)[nH]2)c1 </SMILES> | {"source_smiles": "CC[NH+]1CCN(c2ncc(-c3cc(=O)[nH]c(Nc4cccc(C)c4)n3)c(C)n2)CC1", "properties": {"plogp": {"source": -1.33, "target": 1.19, "change": 2.52}, "qed": {"source": 0.59, "target": 0.74, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.22, "target": 0.78, "change": 0... | bbbp+plogp+qed | CC[NH+]1CCN(c2ncc(-c3cc(=O)[nH]c(Nc4cccc(C)c4)n3)c(C)n2)CC1 | Cc1cccc(Nc2nc(-c3cnc(N4CCCC4)nc3C)cc(=O)[nH]2)c1 | {
"plogp": {
"source": -1.33,
"target": 1.19,
"change": 2.52
},
"qed": {
"source": 0.59,
"target": 0.74,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.22,
"target": 0.78,
"change": 0.56
},
"mutagenicity": {
... | 5 | train | seen | Cc1cccc(Nc2nc(-c3cnc(N4CCCC4)nc3C)cc(=O)[nH]2)c1 | bbbp+plogp+qed |
mumoinstruct:train:545d931e54aa57fa | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)CC(=O)Nc1ccc(O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contai... | <SMILES> CC(C)CC(=O)Nc1ccc(Nc2ccccc2)cc1 </SMILES> | {"source_smiles": "CC(C)CC(=O)Nc1ccc(O)cc1", "properties": {"plogp": {"source": 1.87, "target": 3.33, "change": 1.46}, "qed": {"source": 0.72, "target": 0.84, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.71, "target": 0.94, "change": 0.23}, "mutagenicity": {"source": 0.13... | bbbp+plogp+qed | CC(C)CC(=O)Nc1ccc(O)cc1 | CC(C)CC(=O)Nc1ccc(Nc2ccccc2)cc1 | {
"plogp": {
"source": 1.87,
"target": 3.33,
"change": 1.46
},
"qed": {
"source": 0.72,
"target": 0.84,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.71,
"target": 0.94,
"change": 0.23
},
"mutagenicity": {
... | 2 | train | seen | CC(C)CC(=O)Nc1ccc(Nc2ccccc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:8b80aa4778e823a9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1C[NH+]2CCCC2CN1CCCC(C)([NH3+])C(=O)[O-] </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> CC1C[NH+]2CCCC2CN1CCCC(C)(C)[NH3+] </SMILES> | {"source_smiles": "CC1C[NH+]2CCCC2CN1CCCC(C)([NH3+])C(=O)[O-]", "properties": {"plogp": {"source": -7.11, "target": -5.14, "change": 1.97}, "qed": {"source": 0.57, "target": 0.69, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.13, "target": 0.66, "change": 0.53}, "mutagen... | bbbp+plogp+qed | CC1C[NH+]2CCCC2CN1CCCC(C)([NH3+])C(=O)[O-] | CC1C[NH+]2CCCC2CN1CCCC(C)(C)[NH3+] | {
"plogp": {
"source": -7.11,
"target": -5.14,
"change": 1.97
},
"qed": {
"source": 0.57,
"target": 0.69,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.13,
"target": 0.66,
"change": 0.53
},
"mutagenicity... | 2 | train | seen | CC1C[NH+]2CCCC2CN1CCCC(C)(C)[NH3+] | bbbp+plogp+qed |
mumoinstruct:train:21afb82f54cfa2aa | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1cc2cc(CNCCO)sc2s1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only ... | <SMILES> CC(C)(C)NCc1cc2cc(S(N)(=O)=O)sc2s1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1cc2cc(CNCCO)sc2s1", "properties": {"plogp": {"source": -0.95, "target": 0.3, "change": 1.25}, "qed": {"source": 0.71, "target": 0.91, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.6, "target": 0.93, "change": 0.33}, "mutagenicity": {"source": ... | bbbp+plogp+qed | NS(=O)(=O)c1cc2cc(CNCCO)sc2s1 | CC(C)(C)NCc1cc2cc(S(N)(=O)=O)sc2s1 | {
"plogp": {
"source": -0.95,
"target": 0.3,
"change": 1.25
},
"qed": {
"source": 0.71,
"target": 0.91,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.6,
"target": 0.93,
"change": 0.33
},
"mutagenicity": {
"... | 1 | train | seen | CC(C)(C)NCc1cc2cc(S(N)(=O)=O)sc2s1 | bbbp+plogp+qed |
mumoinstruct:train:05b6d7f1b92812e5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc(Cl)c(C(=O)NCC2CN(Cc3ccccc3)CCO2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> Cc1ccccc1C(=O)NCC1CN(Cc2ccccc2)CCO1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc(Cl)c(C(=O)NCC2CN(Cc3ccccc3)CCO2)c1", "properties": {"plogp": {"source": 0.19, "target": 1.22, "change": 1.03}, "qed": {"source": 0.73, "target": 0.92, "change": 0.19}, "drd2": {"source": 0.01, "target": 0.04, "change": 0.03}, "bbbp": {"source": 0.72, "target": 0.97, "change": 0.25}, "... | bbbp+plogp+qed | NS(=O)(=O)c1ccc(Cl)c(C(=O)NCC2CN(Cc3ccccc3)CCO2)c1 | Cc1ccccc1C(=O)NCC1CN(Cc2ccccc2)CCO1 | {
"plogp": {
"source": 0.19,
"target": 1.22,
"change": 1.03
},
"qed": {
"source": 0.73,
"target": 0.92,
"change": 0.19
},
"drd2": {
"source": 0.01,
"target": 0.04,
"change": 0.03
},
"bbbp": {
"source": 0.72,
"target": 0.97,
"change": 0.25
},
"mutagenicit... | 1 | train | seen | Cc1ccccc1C(=O)NCC1CN(Cc2ccccc2)CCO1 | bbbp+plogp+qed |
mumoinstruct:train:63a88b28d5604ddb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CC(=O)NCC1CN(c2ccc(-n3ccc(C)n3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -1.39, "target": -0.17, "change": 1.22}, "qed": {"source": 0.72, "target": 0.93, "change": 0.21}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.29, "target": 0.89, "change": 0.6}, "m... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(-n3ccc(C)n3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.39,
"target": -0.17,
"change": 1.22
},
"qed": {
"source": 0.72,
"target": 0.93,
"change": 0.21
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.29,
"target": 0.89,
"change": 0.6
},
"mutagenicity": {
... | 2 | train | seen | CC(=O)NCC1CN(c2ccc(-n3ccc(C)n3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:d7118f5d6b36f94e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCc1ccc(N2CC[NH+](CC3CC3)CC2)cc1)N1CCCC1CO </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> CC(C)N(C)C(=O)NCc1ccc(N2CC[NH+](CC3CC3)CC2)cc1 </SMILES> | {"source_smiles": "O=C(NCc1ccc(N2CC[NH+](CC3CC3)CC2)cc1)N1CCCC1CO", "properties": {"plogp": {"source": -2.05, "target": -1.02, "change": 1.03}, "qed": {"source": 0.68, "target": 0.82, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.29, "target": 0.68, "change": 0.39}, "mutag... | bbbp+plogp+qed | O=C(NCc1ccc(N2CC[NH+](CC3CC3)CC2)cc1)N1CCCC1CO | CC(C)N(C)C(=O)NCc1ccc(N2CC[NH+](CC3CC3)CC2)cc1 | {
"plogp": {
"source": -2.05,
"target": -1.02,
"change": 1.03
},
"qed": {
"source": 0.68,
"target": 0.82,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.29,
"target": 0.68,
"change": 0.39
},
"mutagenicity": {
... | 5 | train | seen | CC(C)N(C)C(=O)NCc1ccc(N2CC[NH+](CC3CC3)CC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:673be901adef083a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)N(CC(N)=O)C(=O)C1CC(=O)N(CC[NH+](C)C)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> CCCN1CC(C(=O)N(CC(N)=O)C(C)C)CC1=O </SMILES> | {"source_smiles": "CC(C)N(CC(N)=O)C(=O)C1CC(=O)N(CC[NH+](C)C)C1", "properties": {"plogp": {"source": -4.21, "target": -1.35, "change": 2.86}, "qed": {"source": 0.55, "target": 0.73, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.24, "target": 0.96, "change": 0.72}, "mutagen... | bbbp+plogp+qed | CC(C)N(CC(N)=O)C(=O)C1CC(=O)N(CC[NH+](C)C)C1 | CCCN1CC(C(=O)N(CC(N)=O)C(C)C)CC1=O | {
"plogp": {
"source": -4.21,
"target": -1.35,
"change": 2.86
},
"qed": {
"source": 0.55,
"target": 0.73,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.24,
"target": 0.96,
"change": 0.72
},
"mutagenicity": {
... | 5 | train | seen | CCCN1CC(C(=O)N(CC(N)=O)C(C)C)CC1=O | bbbp+plogp+qed |
mumoinstruct:train:54d1b1dde2383420 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)NCC(O)COC(=O)c1ccccc1O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only... | <SMILES> CC(C)(C)NCC(O)COC(=O)c1cccc2ccccc12 </SMILES> | {"source_smiles": "CC(C)(C)NCC(O)COC(=O)c1ccccc1O", "properties": {"plogp": {"source": -0.04, "target": 1.07, "change": 1.11}, "qed": {"source": 0.7, "target": 0.83, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.49, "target": 0.81, "change": 0.32}, "mutagenicity": {"source... | bbbp+plogp+qed | CC(C)(C)NCC(O)COC(=O)c1ccccc1O | CC(C)(C)NCC(O)COC(=O)c1cccc2ccccc12 | {
"plogp": {
"source": -0.04,
"target": 1.07,
"change": 1.11
},
"qed": {
"source": 0.7,
"target": 0.83,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.49,
"target": 0.81,
"change": 0.32
},
"mutagenicity": {
... | 5 | train | seen | CC(C)(C)NCC(O)COC(=O)c1cccc2ccccc12 | bbbp+plogp+qed |
mumoinstruct:train:fd70db3e743ccd61 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1nc(CNC(=O)N2CCN(CC3CCCC[NH+]3C)CC2)no1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> Cc1nc(CNC(=O)N2CCN(C(=O)C3CCCCC3)CC2)no1 </SMILES> | {"source_smiles": "Cc1nc(CNC(=O)N2CCN(CC3CCCC[NH+]3C)CC2)no1", "properties": {"plogp": {"source": -3.42, "target": 0.26, "change": 3.68}, "qed": {"source": 0.76, "target": 0.9, "change": 0.14}, "drd2": {"source": 0.03, "target": 0.0, "change": -0.03}, "bbbp": {"source": 0.66, "target": 0.98, "change": 0.32}, "mutagenic... | bbbp+plogp+qed | Cc1nc(CNC(=O)N2CCN(CC3CCCC[NH+]3C)CC2)no1 | Cc1nc(CNC(=O)N2CCN(C(=O)C3CCCCC3)CC2)no1 | {
"plogp": {
"source": -3.42,
"target": 0.26,
"change": 3.68
},
"qed": {
"source": 0.76,
"target": 0.9,
"change": 0.14
},
"drd2": {
"source": 0.03,
"target": 0,
"change": -0.03
},
"bbbp": {
"source": 0.66,
"target": 0.98,
"change": 0.32
},
"mutagenicity"... | 2 | train | seen | Cc1nc(CNC(=O)N2CCN(C(=O)C3CCCCC3)CC2)no1 | bbbp+plogp+qed |
mumoinstruct:train:290aa78479dc0451 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Nc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 </SMILES> | {"source_smiles": "Nc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1", "properties": {"plogp": {"source": 0.43, "target": 1.73, "change": 1.3}, "qed": {"source": 0.71, "target": 0.82, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.32, "target": 0.75, "change": 0.43}, "mutagenicity"... | bbbp+plogp+qed | Nc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1 | Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 | {
"plogp": {
"source": 0.43,
"target": 1.73,
"change": 1.3
},
"qed": {
"source": 0.71,
"target": 0.82,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.32,
"target": 0.75,
"change": 0.43
},
"mutagenicity": {
... | 2 | train | seen | Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:307003253f950115 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1C[NH+]2CCCC2CN1C(=O)NCC(=O)[O-] </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> CC(C)CCC(C)NC(=O)N1CC2CCC[NH+]2CC1C </SMILES> | {"source_smiles": "CC1C[NH+]2CCCC2CN1C(=O)NCC(=O)[O-]", "properties": {"plogp": {"source": -6.55, "target": -2.95, "change": 3.6}, "qed": {"source": 0.55, "target": 0.8, "change": 0.25}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.15, "target": 0.73, "change": 0.58}, "mutagenicity": {"so... | bbbp+plogp+qed | CC1C[NH+]2CCCC2CN1C(=O)NCC(=O)[O-] | CC(C)CCC(C)NC(=O)N1CC2CCC[NH+]2CC1C | {
"plogp": {
"source": -6.55,
"target": -2.95,
"change": 3.6
},
"qed": {
"source": 0.55,
"target": 0.8,
"change": 0.25
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.15,
"target": 0.73,
"change": 0.58
},
"mutagenicity": {
... | 2 | train | seen | CC(C)CCC(C)NC(=O)N1CC2CCC[NH+]2CC1C | bbbp+plogp+qed |
mumoinstruct:train:ff944098ce6197e1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC(N1CC[NH+](Cc2ccccc2)CC1)C(Cl)(Cl)Cl)c1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> O=C(NC(N1CCOCC1)C(Cl)(Cl)Cl)c1ccccc1 </SMILES> | {"source_smiles": "O=C(NC(N1CC[NH+](Cc2ccccc2)CC1)C(Cl)(Cl)Cl)c1ccccc1", "properties": {"plogp": {"source": -0.62, "target": 0.57, "change": 1.19}, "qed": {"source": 0.72, "target": 0.86, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.53, "target": 0.98, "change": 0.45},... | bbbp+plogp+qed | O=C(NC(N1CC[NH+](Cc2ccccc2)CC1)C(Cl)(Cl)Cl)c1ccccc1 | O=C(NC(N1CCOCC1)C(Cl)(Cl)Cl)c1ccccc1 | {
"plogp": {
"source": -0.62,
"target": 0.57,
"change": 1.19
},
"qed": {
"source": 0.72,
"target": 0.86,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.53,
"target": 0.98,
"change": 0.45
},
"mutagenicity... | 4 | train | seen | O=C(NC(N1CCOCC1)C(Cl)(Cl)Cl)c1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:91beee4408d2453a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient... | <SMILES> Cc1[nH]c2c(c1C)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 </SMILES> | {"source_smiles": "CC(=O)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -28.61, "target": -19.67, "change": 8.94}, "qed": {"source": 0.29, "target": 0.73, "change": 0.44}, "drd2": {"source": 0.03, "target": 0.87, "change": 0.84}, "bbbp": {"sourc... | bbbp+plogp+qed | CC(=O)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Cc1[nH]c2c(c1C)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | {
"plogp": {
"source": -28.61,
"target": -19.67,
"change": 8.94
},
"qed": {
"source": 0.29,
"target": 0.73,
"change": 0.44
},
"drd2": {
"source": 0.03,
"target": 0.87,
"change": 0.84
},
"bbbp": {
"source": 0.53,
"target": 0.97,
"change": 0.44
},
"mutagen... | 4 | train | seen | Cc1[nH]c2c(c1C)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | bbbp+plogp+qed |
mumoinstruct:train:53fb2c851ee215c8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1nc(-c2cc(S(=O)(=O)NCCC[NH+]3CCCCCC3)c(C)s2)sc1C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> Cc1nc(-c2cc(S(=O)(=O)NCCC(C)C)c(C)s2)sc1C </SMILES> | {"source_smiles": "Cc1nc(-c2cc(S(=O)(=O)NCCC[NH+]3CCCCCC3)c(C)s2)sc1C", "properties": {"plogp": {"source": -3.83, "target": 1.86, "change": 5.69}, "qed": {"source": 0.67, "target": 0.84, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.29, "target": 0.85, "change": 0.56}, "mu... | bbbp+plogp+qed | Cc1nc(-c2cc(S(=O)(=O)NCCC[NH+]3CCCCCC3)c(C)s2)sc1C | Cc1nc(-c2cc(S(=O)(=O)NCCC(C)C)c(C)s2)sc1C | {
"plogp": {
"source": -3.83,
"target": 1.86,
"change": 5.69
},
"qed": {
"source": 0.67,
"target": 0.84,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.29,
"target": 0.85,
"change": 0.56
},
"mutagenicity": {
... | 4 | train | seen | Cc1nc(-c2cc(S(=O)(=O)NCCC(C)C)c(C)s2)sc1C | bbbp+plogp+qed |
mumoinstruct:train:53467f2bb69ad0e8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)C(Sc1ccncc1)C(=O)[O-] </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only con... | <SMILES> CC(C)NC(=O)C(Sc1ccncc1)C(C)C </SMILES> | {"source_smiles": "CC(C)C(Sc1ccncc1)C(=O)[O-]", "properties": {"plogp": {"source": -1.31, "target": 0.61, "change": 1.92}, "qed": {"source": 0.69, "target": 0.82, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.61, "target": 0.84, "change": 0.23}, "mutagenicity": {"source": ... | bbbp+plogp+qed | CC(C)C(Sc1ccncc1)C(=O)[O-] | CC(C)NC(=O)C(Sc1ccncc1)C(C)C | {
"plogp": {
"source": -1.31,
"target": 0.61,
"change": 1.92
},
"qed": {
"source": 0.69,
"target": 0.82,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.61,
"target": 0.84,
"change": 0.23
},
"mutagenicity": {
... | 2 | train | seen | CC(C)NC(=O)C(Sc1ccncc1)C(C)C | bbbp+plogp+qed |
mumoinstruct:train:b1423aa3d6e8c285 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1[nH]nc(CCC(=O)N2CCc3ncnc(NCCO)c3CC2)c1C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> Cc1ccccc1CCC(=O)N1CCc2ncnc(NCCO)c2CC1 </SMILES> | {"source_smiles": "Cc1[nH]nc(CCC(=O)N2CCc3ncnc(NCCO)c3CC2)c1C", "properties": {"plogp": {"source": -4.2, "target": -3.01, "change": 1.19}, "qed": {"source": 0.7, "target": 0.83, "change": 0.13}, "drd2": {"source": 0.03, "target": 0.03, "change": 0.0}, "bbbp": {"source": 0.48, "target": 0.88, "change": 0.4}, "mutagenici... | bbbp+plogp+qed | Cc1[nH]nc(CCC(=O)N2CCc3ncnc(NCCO)c3CC2)c1C | Cc1ccccc1CCC(=O)N1CCc2ncnc(NCCO)c2CC1 | {
"plogp": {
"source": -4.2,
"target": -3.01,
"change": 1.19
},
"qed": {
"source": 0.7,
"target": 0.83,
"change": 0.13
},
"drd2": {
"source": 0.03,
"target": 0.03,
"change": 0
},
"bbbp": {
"source": 0.48,
"target": 0.88,
"change": 0.4
},
"mutagenicity": ... | 2 | train | seen | Cc1ccccc1CCC(=O)N1CCc2ncnc(NCCO)c2CC1 | bbbp+plogp+qed |
mumoinstruct:train:7ab14c74631357cc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1c(C=C2C(=O)Nc3ccc(F)cc32)[nH]c2c1C(=O)N(CC(O)CN1CCOCC1)CCC2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> CCN(CC)CCN1CCCc2[nH]c(C=C3C(=O)Nc4ccc(F)cc43)c(C)c2C1=O </SMILES> | {"source_smiles": "Cc1c(C=C2C(=O)Nc3ccc(F)cc32)[nH]c2c1C(=O)N(CC(O)CN1CCOCC1)CCC2", "properties": {"plogp": {"source": -4.07, "target": -2.28, "change": 1.79}, "qed": {"source": 0.58, "target": 0.7, "change": 0.12}, "drd2": {"source": 0.14, "target": 0.41, "change": 0.27}, "bbbp": {"source": 0.52, "target": 0.95, "chan... | bbbp+plogp+qed | Cc1c(C=C2C(=O)Nc3ccc(F)cc32)[nH]c2c1C(=O)N(CC(O)CN1CCOCC1)CCC2 | CCN(CC)CCN1CCCc2[nH]c(C=C3C(=O)Nc4ccc(F)cc43)c(C)c2C1=O | {
"plogp": {
"source": -4.07,
"target": -2.28,
"change": 1.79
},
"qed": {
"source": 0.58,
"target": 0.7,
"change": 0.12
},
"drd2": {
"source": 0.14,
"target": 0.41,
"change": 0.27
},
"bbbp": {
"source": 0.52,
"target": 0.95,
"change": 0.43
},
"mutagenici... | 5 | train | seen | CCN(CC)CCN1CCCc2[nH]c(C=C3C(=O)Nc4ccc(F)cc43)c(C)c2C1=O | bbbp+plogp+qed |
mumoinstruct:train:8706ca5920906b14 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)Oc1cccc(OS(N)(=O)=O)c1 </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)Oc1cccc(OS(N)(=O)=O)c1", "properties": {"plogp": {"source": -1.55, "target": 0.9, "change": 2.45}, "qed": {"source": 0.71, "target": 0.84, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.61, "target": 0.9, "change": 0.29}, "mutagenicity": {"sourc... | bbbp+plogp+qed | NS(=O)(=O)Oc1cccc(OS(N)(=O)=O)c1 | NS(=O)(=O)Oc1ccc2ccccc2c1 | {
"plogp": {
"source": -1.55,
"target": 0.9,
"change": 2.45
},
"qed": {
"source": 0.71,
"target": 0.84,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.61,
"target": 0.9,
"change": 0.29
},
"mutagenicity": {
... | 2 | train | seen | NS(=O)(=O)Oc1ccc2ccccc2c1 | bbbp+plogp+qed |
mumoinstruct:train:5a1ce13bfe757c9c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(C)S3(=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 ... | <SMILES> CC(=O)NCC1CN(c2ccc(-n3cccn3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(C)S3(=O)=O)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -1.71, "target": -0.3, "change": 1.41}, "qed": {"source": 0.8, "target": 0.93, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.57, "target": 0.92, "change": 0.35}, "mut... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCN(C)S3(=O)=O)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(-n3cccn3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.71,
"target": -0.3,
"change": 1.41
},
"qed": {
"source": 0.8,
"target": 0.93,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.57,
"target": 0.92,
"change": 0.35
},
"mutagenicity": {
... | 4 | train | seen | CC(=O)NCC1CN(c2ccc(-n3cccn3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:fc77a7033a596cd9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)C1C2CCC(O2)C1C(=O)Nc1ccc(CO)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> CC(C)(C)c1ccc(NC(=O)C2C3CCC(O3)C2C(=O)O)cc1 </SMILES> | {"source_smiles": "O=C(O)C1C2CCC(O2)C1C(=O)Nc1ccc(CO)cc1", "properties": {"plogp": {"source": -1.92, "target": -0.69, "change": 1.23}, "qed": {"source": 0.77, "target": 0.9, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.58, "target": 0.79, "change": 0.21}, "mutagenicity": ... | bbbp+plogp+qed | O=C(O)C1C2CCC(O2)C1C(=O)Nc1ccc(CO)cc1 | CC(C)(C)c1ccc(NC(=O)C2C3CCC(O3)C2C(=O)O)cc1 | {
"plogp": {
"source": -1.92,
"target": -0.69,
"change": 1.23
},
"qed": {
"source": 0.77,
"target": 0.9,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.58,
"target": 0.79,
"change": 0.21
},
"mutagenicity": {
... | 4 | train | seen | CC(C)(C)c1ccc(NC(=O)C2C3CCC(O3)C2C(=O)O)cc1 | bbbp+plogp+qed |
mumoinstruct:train:5c100fa8f4d8c880 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)c1nc2c(c(=O)[nH]1)CCN(C(=O)c1c[nH]c(=O)c(Cl)c1)C2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> CCCc1ccc(C(=O)N2CCc3c(nc(N(C)C)[nH]c3=O)C2)cc1 </SMILES> | {"source_smiles": "CN(C)c1nc2c(c(=O)[nH]1)CCN(C(=O)c1c[nH]c(=O)c(Cl)c1)C2", "properties": {"plogp": {"source": -1.23, "target": 0.41, "change": 1.64}, "qed": {"source": 0.82, "target": 0.92, "change": 0.1}, "drd2": {"source": 0.01, "target": 0.03, "change": 0.02}, "bbbp": {"source": 0.66, "target": 0.93, "change": 0.27... | bbbp+plogp+qed | CN(C)c1nc2c(c(=O)[nH]1)CCN(C(=O)c1c[nH]c(=O)c(Cl)c1)C2 | CCCc1ccc(C(=O)N2CCc3c(nc(N(C)C)[nH]c3=O)C2)cc1 | {
"plogp": {
"source": -1.23,
"target": 0.41,
"change": 1.64
},
"qed": {
"source": 0.82,
"target": 0.92,
"change": 0.1
},
"drd2": {
"source": 0.01,
"target": 0.03,
"change": 0.02
},
"bbbp": {
"source": 0.66,
"target": 0.93,
"change": 0.27
},
"mutagenicit... | 1 | train | seen | CCCc1ccc(C(=O)N2CCc3c(nc(N(C)C)[nH]c3=O)C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:337d4e7e72f2a13a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(C(=O)Nc2cc(C(=O)O)cc(C(=O)O)c2)cc1OC </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> COc1ccc(C(=O)Nc2cccc(Cl)c2)cc1OC </SMILES> | {"source_smiles": "COc1ccc(C(=O)Nc2cc(C(=O)O)cc(C(=O)O)c2)cc1OC", "properties": {"plogp": {"source": 1.6, "target": 2.87, "change": 1.27}, "qed": {"source": 0.73, "target": 0.94, "change": 0.21}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.34, "target": 0.95, "change": 0.61}, "mutagenici... | bbbp+plogp+qed | COc1ccc(C(=O)Nc2cc(C(=O)O)cc(C(=O)O)c2)cc1OC | COc1ccc(C(=O)Nc2cccc(Cl)c2)cc1OC | {
"plogp": {
"source": 1.6,
"target": 2.87,
"change": 1.27
},
"qed": {
"source": 0.73,
"target": 0.94,
"change": 0.21
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.34,
"target": 0.95,
"change": 0.61
},
"mutagenicity": {
... | 0 | train | seen | COc1ccc(C(=O)Nc2cccc(Cl)c2)cc1OC | bbbp+plogp+qed |
mumoinstruct:train:3f2c81f9f9fdfde8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(C(=O)N1CCC(F)C1)C(C(=O)NCCO)c1ccc(-c2ccc(F)cc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> CN(C)CC(c1ccc(-c2ccc(F)cc2)cc1)C(N)C(=O)N1CCC(F)C1 </SMILES> | {"source_smiles": "NC(C(=O)N1CCC(F)C1)C(C(=O)NCCO)c1ccc(-c2ccc(F)cc2)cc1", "properties": {"plogp": {"source": -0.84, "target": 0.2, "change": 1.04}, "qed": {"source": 0.64, "target": 0.83, "change": 0.19}, "drd2": {"source": 0.01, "target": 0.25, "change": 0.24}, "bbbp": {"source": 0.52, "target": 0.96, "change": 0.44}... | bbbp+plogp+qed | NC(C(=O)N1CCC(F)C1)C(C(=O)NCCO)c1ccc(-c2ccc(F)cc2)cc1 | CN(C)CC(c1ccc(-c2ccc(F)cc2)cc1)C(N)C(=O)N1CCC(F)C1 | {
"plogp": {
"source": -0.84,
"target": 0.2,
"change": 1.04
},
"qed": {
"source": 0.64,
"target": 0.83,
"change": 0.19
},
"drd2": {
"source": 0.01,
"target": 0.25,
"change": 0.24
},
"bbbp": {
"source": 0.52,
"target": 0.96,
"change": 0.44
},
"mutagenicit... | 1 | train | seen | CN(C)CC(c1ccc(-c2ccc(F)cc2)cc1)C(N)C(=O)N1CCC(F)C1 | bbbp+plogp+qed |
mumoinstruct:train:55649b50dfd3cc0c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccc6[nH]c(=O)c(=O)[nH]c56)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(Cc5cccs5)CC4)cccc3[nH]2)cc1 </SMILES> | {"source_smiles": "CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccc6[nH]c(=O)c(=O)[nH]c56)CC4)cccc3[nH]2)cc1", "properties": {"plogp": {"source": 1.92, "target": 3.41, "change": 1.49}, "qed": {"source": 0.31, "target": 0.44, "change": 0.13}, "drd2": {"source": 0.26, "target": 0.78, "change": 0.52}, "bbbp": {"source": 0.55, "target"... | bbbp+plogp+qed | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccc6[nH]c(=O)c(=O)[nH]c56)CC4)cccc3[nH]2)cc1 | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccs5)CC4)cccc3[nH]2)cc1 | {
"plogp": {
"source": 1.92,
"target": 3.41,
"change": 1.49
},
"qed": {
"source": 0.31,
"target": 0.44,
"change": 0.13
},
"drd2": {
"source": 0.26,
"target": 0.78,
"change": 0.52
},
"bbbp": {
"source": 0.55,
"target": 0.92,
"change": 0.37
},
"mutagenicit... | 1 | train | seen | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccs5)CC4)cccc3[nH]2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:b8964a87dd4e35a7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(OCC(O)CN2CCN(CC(O)COC(C)C)CC2)c(C(C)(C)C)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> COc1ccccc1N1CCN(CC(O)COc2ccc(C)cc2C(C)(C)C)CC1 </SMILES> | {"source_smiles": "Cc1ccc(OCC(O)CN2CCN(CC(O)COC(C)C)CC2)c(C(C)(C)C)c1", "properties": {"plogp": {"source": 0.03, "target": 1.69, "change": 1.66}, "qed": {"source": 0.6, "target": 0.75, "change": 0.15}, "drd2": {"source": 0.02, "target": 0.43, "change": 0.41}, "bbbp": {"source": 0.58, "target": 0.87, "change": 0.29}, "m... | bbbp+plogp+qed | Cc1ccc(OCC(O)CN2CCN(CC(O)COC(C)C)CC2)c(C(C)(C)C)c1 | COc1ccccc1N1CCN(CC(O)COc2ccc(C)cc2C(C)(C)C)CC1 | {
"plogp": {
"source": 0.03,
"target": 1.69,
"change": 1.66
},
"qed": {
"source": 0.6,
"target": 0.75,
"change": 0.15
},
"drd2": {
"source": 0.02,
"target": 0.43,
"change": 0.41
},
"bbbp": {
"source": 0.58,
"target": 0.87,
"change": 0.29
},
"mutagenicity... | 2 | train | seen | COc1ccccc1N1CCN(CC(O)COc2ccc(C)cc2C(C)(C)C)CC1 | bbbp+plogp+qed |
mumoinstruct:train:9d9e09c50567eedf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH2+]C(C)CC1CCCCC[NH2+]1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only co... | <SMILES> CC(CC1CCCCC[NH2+]1)[NH2+]CC1CCCC1 </SMILES> | {"source_smiles": "CC[NH2+]C(C)CC1CCCCC[NH2+]1", "properties": {"plogp": {"source": -8.46, "target": -6.88, "change": 1.58}, "qed": {"source": 0.61, "target": 0.72, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.43, "target": 0.67, "change": 0.24}, "mutagenicity": {"sourc... | bbbp+plogp+qed | CC[NH2+]C(C)CC1CCCCC[NH2+]1 | CC(CC1CCCCC[NH2+]1)[NH2+]CC1CCCC1 | {
"plogp": {
"source": -8.46,
"target": -6.88,
"change": 1.58
},
"qed": {
"source": 0.61,
"target": 0.72,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.43,
"target": 0.67,
"change": 0.24
},
"mutagenicity... | 4 | train | seen | CC(CC1CCCCC[NH2+]1)[NH2+]CC1CCCC1 | bbbp+plogp+qed |
mumoinstruct:train:24a7b8c95186ddbc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1c(C2COCC2O)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> CC1CC(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)N(C)C1 </SMILES> | {"source_smiles": "Cn1c(C2COCC2O)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O", "properties": {"plogp": {"source": -1.9, "target": -0.72, "change": 1.18}, "qed": {"source": 0.71, "target": 0.85, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.47, "target": 0.87, "change": 0.4}, "mutagenic... | bbbp+plogp+qed | Cn1c(C2COCC2O)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O | CC1CC(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)N(C)C1 | {
"plogp": {
"source": -1.9,
"target": -0.72,
"change": 1.18
},
"qed": {
"source": 0.71,
"target": 0.85,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.47,
"target": 0.87,
"change": 0.4
},
"mutagenicity": {
... | 0 | train | seen | CC1CC(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)N(C)C1 | bbbp+plogp+qed |
mumoinstruct:train:8eec90ec000f546d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)CC(=O)NNC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> CC(C)(C)C(=O)NNC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 </SMILES> | {"source_smiles": "C[NH+](C)CC(=O)NNC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1", "properties": {"plogp": {"source": -2.05, "target": 0.86, "change": 2.91}, "qed": {"source": 0.48, "target": 0.65, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.34, "target": 0.69, "change": 0.35}, ... | bbbp+plogp+qed | C[NH+](C)CC(=O)NNC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 | CC(C)(C)C(=O)NNC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 | {
"plogp": {
"source": -2.05,
"target": 0.86,
"change": 2.91
},
"qed": {
"source": 0.48,
"target": 0.65,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.34,
"target": 0.69,
"change": 0.35
},
"mutagenicity": {
... | 0 | train | seen | CC(C)(C)C(=O)NNC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 | bbbp+plogp+qed |
mumoinstruct:train:660124a3c4c46ad2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc(CNC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> O=C(NCc1ccccc1)c1ccc(S(=O)(=O)C(F)F)cc1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc(CNC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)cc1", "properties": {"plogp": {"source": 0.56, "target": 1.83, "change": 1.27}, "qed": {"source": 0.75, "target": 0.92, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.61, "target": 0.91, "change": 0.3}, "mut... | bbbp+plogp+qed | NS(=O)(=O)c1ccc(CNC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)cc1 | O=C(NCc1ccccc1)c1ccc(S(=O)(=O)C(F)F)cc1 | {
"plogp": {
"source": 0.56,
"target": 1.83,
"change": 1.27
},
"qed": {
"source": 0.75,
"target": 0.92,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.61,
"target": 0.91,
"change": 0.3
},
"mutagenicity": {
... | 4 | train | seen | O=C(NCc1ccccc1)c1ccc(S(=O)(=O)C(F)F)cc1 | bbbp+plogp+qed |
mumoinstruct:train:11cc5a1af8b5d650 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)C(Cc1ccccc1)NC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> O=C(Nc1ccccc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 </SMILES> | {"source_smiles": "O=C(O)C(Cc1ccccc1)NC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1", "properties": {"plogp": {"source": 1.39, "target": 2.75, "change": 1.36}, "qed": {"source": 0.78, "target": 0.89, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.77, "target": 0.99, "change": 0.22}, "m... | bbbp+plogp+qed | O=C(O)C(Cc1ccccc1)NC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 | O=C(Nc1ccccc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 | {
"plogp": {
"source": 1.39,
"target": 2.75,
"change": 1.36
},
"qed": {
"source": 0.78,
"target": 0.89,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.77,
"target": 0.99,
"change": 0.22
},
"mutagenicity": {
... | 4 | train | seen | O=C(Nc1ccccc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:3d618aeb0f36bef4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCCNS(=O)(=O)c1ccc(OCC(=O)NCc2ccco2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> CC(C)(C)c1ccc(OCC(=O)NCc2ccco2)cc1 </SMILES> | {"source_smiles": "CCCNS(=O)(=O)c1ccc(OCC(=O)NCc2ccco2)cc1", "properties": {"plogp": {"source": 0.9, "target": 2.18, "change": 1.28}, "qed": {"source": 0.72, "target": 0.92, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.58, "target": 0.86, "change": 0.28}, "mutagenicity": {... | bbbp+plogp+qed | CCCNS(=O)(=O)c1ccc(OCC(=O)NCc2ccco2)cc1 | CC(C)(C)c1ccc(OCC(=O)NCc2ccco2)cc1 | {
"plogp": {
"source": 0.9,
"target": 2.18,
"change": 1.28
},
"qed": {
"source": 0.72,
"target": 0.92,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.58,
"target": 0.86,
"change": 0.28
},
"mutagenicity": {
"... | 2 | train | seen | CC(C)(C)c1ccc(OCC(=O)NCc2ccco2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:2f4845e457b2c5d2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(N2CCC(NC(=O)NCC[NH+](C)C3CC3)CC2)[nH+]c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> COC(C)(C)CNC(=O)NC1CCN(c2ccc(C)c[nH+]2)CC1 </SMILES> | {"source_smiles": "Cc1ccc(N2CCC(NC(=O)NCC[NH+](C)C3CC3)CC2)[nH+]c1", "properties": {"plogp": {"source": -3.62, "target": -1.0, "change": 2.62}, "qed": {"source": 0.67, "target": 0.86, "change": 0.19}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.49, "target": 0.93, "change": 0.44}, "mu... | bbbp+plogp+qed | Cc1ccc(N2CCC(NC(=O)NCC[NH+](C)C3CC3)CC2)[nH+]c1 | COC(C)(C)CNC(=O)NC1CCN(c2ccc(C)c[nH+]2)CC1 | {
"plogp": {
"source": -3.62,
"target": -1,
"change": 2.62
},
"qed": {
"source": 0.67,
"target": 0.86,
"change": 0.19
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.49,
"target": 0.93,
"change": 0.44
},
"mutagenicity":... | 4 | train | seen | COC(C)(C)CNC(=O)NC1CCN(c2ccc(C)c[nH+]2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:b707237bab0a9f5d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penali... | <SMILES> CC(C)Cc1[nH]c2c(c1-c1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -27.84, "target": -18.13, "change": 9.71}, "qed": {"source": 0.35, "target": 0.45, "change": 0.1}, "drd2": {"source": 0.04, "target": 0.62, "change": 0.58}, "bbbp": {"source": 0.73,... | bbbp+plogp+qed | CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | CC(C)Cc1[nH]c2c(c1-c1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | {
"plogp": {
"source": -27.84,
"target": -18.13,
"change": 9.71
},
"qed": {
"source": 0.35,
"target": 0.45,
"change": 0.1
},
"drd2": {
"source": 0.04,
"target": 0.62,
"change": 0.58
},
"bbbp": {
"source": 0.73,
"target": 0.94,
"change": 0.21
},
"mutageni... | 5 | train | seen | CC(C)Cc1[nH]c2c(c1-c1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | bbbp+plogp+qed |
mumoinstruct:train:3a5d08fb3180369e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2C)C4O5 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalize... | <SMILES> CN1CCC23c4c5ccc(O)c4OC2c2c(c4ccccc4n2CCF)CC3(O)C1C5 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2C)C4O5", "properties": {"plogp": {"source": -28.97, "target": -26.42, "change": 2.55}, "qed": {"source": 0.27, "target": 0.67, "change": 0.4}, "drd2": {"source": 0.04, "target": 0.89, "change": 0.85}, "bbbp": {"source": 0.55, "... | bbbp+plogp+qed | CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2C)C4O5 | CN1CCC23c4c5ccc(O)c4OC2c2c(c4ccccc4n2CCF)CC3(O)C1C5 | {
"plogp": {
"source": -28.97,
"target": -26.42,
"change": 2.55
},
"qed": {
"source": 0.27,
"target": 0.67,
"change": 0.4
},
"drd2": {
"source": 0.04,
"target": 0.89,
"change": 0.85
},
"bbbp": {
"source": 0.55,
"target": 0.98,
"change": 0.43
},
"mutageni... | 4 | train | seen | CN1CCC23c4c5ccc(O)c4OC2c2c(c4ccccc4n2CCF)CC3(O)C1C5 | bbbp+plogp+qed |
mumoinstruct:train:c2d73a86c9a90789 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(CNC(=O)C(=O)Nc2cccc(C[NH+]3CCCCC3)c2)s1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> Cc1cccc(NC(=O)C(=O)NCc2ccc(C)s2)c1 </SMILES> | {"source_smiles": "Cc1ccc(CNC(=O)C(=O)Nc2cccc(C[NH+]3CCCCC3)c2)s1", "properties": {"plogp": {"source": -0.56, "target": 1.6, "change": 2.16}, "qed": {"source": 0.7, "target": 0.85, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.61, "target": 0.95, "change": 0.34}, "mutageni... | bbbp+plogp+qed | Cc1ccc(CNC(=O)C(=O)Nc2cccc(C[NH+]3CCCCC3)c2)s1 | Cc1cccc(NC(=O)C(=O)NCc2ccc(C)s2)c1 | {
"plogp": {
"source": -0.56,
"target": 1.6,
"change": 2.16
},
"qed": {
"source": 0.7,
"target": 0.85,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.61,
"target": 0.95,
"change": 0.34
},
"mutagenicity": {
... | 1 | train | seen | Cc1cccc(NC(=O)C(=O)NCc2ccc(C)s2)c1 | bbbp+plogp+qed |
mumoinstruct:train:3046689ccc7ee73d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)CC(=O)Nc1cccc(NC(=O)CCc2ccccc2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> CSc1cccc(NC(=O)CCc2ccccc2)c1 </SMILES> | {"source_smiles": "C[NH+](C)CC(=O)Nc1cccc(NC(=O)CCc2ccccc2)c1", "properties": {"plogp": {"source": 0.07, "target": 2.99, "change": 2.92}, "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": 0.96, "change": 0.31}, "mutagenicit... | bbbp+plogp+qed | C[NH+](C)CC(=O)Nc1cccc(NC(=O)CCc2ccccc2)c1 | CSc1cccc(NC(=O)CCc2ccccc2)c1 | {
"plogp": {
"source": 0.07,
"target": 2.99,
"change": 2.92
},
"qed": {
"source": 0.72,
"target": 0.83,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.65,
"target": 0.96,
"change": 0.31
},
"mutagenicity": {
... | 4 | train | seen | CSc1cccc(NC(=O)CCc2ccccc2)c1 | bbbp+plogp+qed |
mumoinstruct:train:a3bf909ee34003a1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(Cc1cccs1)NC(=O)NCc1cccc(C[NH+](C)C)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> CC(Cc1cccs1)NC(=O)NCc1cccc(C(C)(C)C)c1 </SMILES> | {"source_smiles": "CC(Cc1cccs1)NC(=O)NCc1cccc(C[NH+](C)C)c1", "properties": {"plogp": {"source": -0.71, "target": 2.19, "change": 2.9}, "qed": {"source": 0.71, "target": 0.83, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.56, "target": 0.94, "change": 0.38}, "mutagenicity"... | bbbp+plogp+qed | CC(Cc1cccs1)NC(=O)NCc1cccc(C[NH+](C)C)c1 | CC(Cc1cccs1)NC(=O)NCc1cccc(C(C)(C)C)c1 | {
"plogp": {
"source": -0.71,
"target": 2.19,
"change": 2.9
},
"qed": {
"source": 0.71,
"target": 0.83,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.56,
"target": 0.94,
"change": 0.38
},
"mutagenicity": {
... | 2 | train | seen | CC(Cc1cccs1)NC(=O)NCc1cccc(C(C)(C)C)c1 | bbbp+plogp+qed |
mumoinstruct:train:b02c164ec12c5542 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1cc2c(cc1O)CN(C(=S)NCCc1ccc(Cl)cc1)CCC2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> N#Cc1cc2c(cc1C#N)CN(C(=S)NCCc1ccc(Cl)cc1)CC2 </SMILES> | {"source_smiles": "Oc1cc2c(cc1O)CN(C(=S)NCCc1ccc(Cl)cc1)CCC2", "properties": {"plogp": {"source": -1.63, "target": 1.6, "change": 3.23}, "qed": {"source": 0.56, "target": 0.82, "change": 0.26}, "drd2": {"source": 0.34, "target": 0.02, "change": -0.32}, "bbbp": {"source": 0.36, "target": 0.59, "change": 0.23}, "mutageni... | bbbp+plogp+qed | Oc1cc2c(cc1O)CN(C(=S)NCCc1ccc(Cl)cc1)CCC2 | N#Cc1cc2c(cc1C#N)CN(C(=S)NCCc1ccc(Cl)cc1)CC2 | {
"plogp": {
"source": -1.63,
"target": 1.6,
"change": 3.23
},
"qed": {
"source": 0.56,
"target": 0.82,
"change": 0.26
},
"drd2": {
"source": 0.34,
"target": 0.02,
"change": -0.32
},
"bbbp": {
"source": 0.36,
"target": 0.59,
"change": 0.23
},
"mutagenici... | 5 | train | seen | N#Cc1cc2c(cc1C#N)CN(C(=S)NCCc1ccc(Cl)cc1)CC2 | bbbp+plogp+qed |
mumoinstruct:train:918802a8936053f9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(C=NN)o4)CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase Q... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(C=NN)o4)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -0.73, "target": 0.58, "change": 1.31}, "qed": {"source": 0.37, "target": 0.66, "change": 0.29}, "drd2": {"source": 0.19, "target": 0.51, "change": 0.32}, "bbbp": {"source": 0.4, "target": 0.71, "change": ... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(C=NN)o4)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -0.73,
"target": 0.58,
"change": 1.31
},
"qed": {
"source": 0.37,
"target": 0.66,
"change": 0.29
},
"drd2": {
"source": 0.19,
"target": 0.51,
"change": 0.32
},
"bbbp": {
"source": 0.4,
"target": 0.71,
"change": 0.31
},
"mutagenicit... | 4 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:41f2b0aa2345c9c3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(COc1ccc(OCCNCC(O)COc2ccccc2)cc1)N1CCOCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> OC(CNCCOc1ccccc1)COc1ccccc1 </SMILES> | {"source_smiles": "O=C(COc1ccc(OCCNCC(O)COc2ccccc2)cc1)N1CCOCC1", "properties": {"plogp": {"source": -0.03, "target": 1.01, "change": 1.04}, "qed": {"source": 0.49, "target": 0.69, "change": 0.2}, "drd2": {"source": 0.06, "target": 0.3, "change": 0.24}, "bbbp": {"source": 0.3, "target": 0.52, "change": 0.22}, "mutageni... | bbbp+plogp+qed | O=C(COc1ccc(OCCNCC(O)COc2ccccc2)cc1)N1CCOCC1 | OC(CNCCOc1ccccc1)COc1ccccc1 | {
"plogp": {
"source": -0.03,
"target": 1.01,
"change": 1.04
},
"qed": {
"source": 0.49,
"target": 0.69,
"change": 0.2
},
"drd2": {
"source": 0.06,
"target": 0.3,
"change": 0.24
},
"bbbp": {
"source": 0.3,
"target": 0.52,
"change": 0.22
},
"mutagenicity"... | 4 | train | seen | OC(CNCCOc1ccccc1)COc1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:7dfe409835b8bad8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCC(C)(C)[NH+]3CCCCC3)CC2)c(C)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase ... | <SMILES> Cc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CC3)CC2)c(C)c1 </SMILES> | {"source_smiles": "Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCC(C)(C)[NH+]3CCCCC3)CC2)c(C)c1", "properties": {"plogp": {"source": -0.66, "target": 1.11, "change": 1.77}, "qed": {"source": 0.71, "target": 0.91, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.3, "target": 0.96, "change": 0.6... | bbbp+plogp+qed | Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCC(C)(C)[NH+]3CCCCC3)CC2)c(C)c1 | Cc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CC3)CC2)c(C)c1 | {
"plogp": {
"source": -0.66,
"target": 1.11,
"change": 1.77
},
"qed": {
"source": 0.71,
"target": 0.91,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.3,
"target": 0.96,
"change": 0.66
},
"mutagenicity": {
... | 1 | train | seen | Cc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CC3)CC2)c(C)c1 | bbbp+plogp+qed |
mumoinstruct:train:cb99b55aa1907f01 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (pena... | <SMILES> CN(C)c1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4", "properties": {"plogp": {"source": -28.81, "target": -19.11, "change": 9.7}, "qed": {"source": 0.26, "target": 0.56, "change": 0.3}, "drd2": {"source": 0.04, "target": 0.91, "change": 0.87}, "bbbp": {"source": 0.57... | bbbp+plogp+qed | Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 | CN(C)c1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -28.81,
"target": -19.11,
"change": 9.7
},
"qed": {
"source": 0.26,
"target": 0.56,
"change": 0.3
},
"drd2": {
"source": 0.04,
"target": 0.91,
"change": 0.87
},
"bbbp": {
"source": 0.57,
"target": 0.97,
"change": 0.4
},
"mutagenici... | 4 | train | seen | CN(C)c1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | bbbp+plogp+qed |
mumoinstruct:train:d27e99b65b1f6439 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(c1ncc[nH]1)N1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) an... | <SMILES> CC(C)CN1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 </SMILES> | {"source_smiles": "O=C(c1ncc[nH]1)N1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1", "properties": {"plogp": {"source": 0.52, "target": 1.56, "change": 1.04}, "qed": {"source": 0.43, "target": 0.6, "change": 0.17}, "drd2": {"source": 0.01, "target": 0.39, "change": 0.38}, "bbbp": {"source": 0.44, "target": 0.88,... | bbbp+plogp+qed | O=C(c1ncc[nH]1)N1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 | CC(C)CN1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 | {
"plogp": {
"source": 0.52,
"target": 1.56,
"change": 1.04
},
"qed": {
"source": 0.43,
"target": 0.6,
"change": 0.17
},
"drd2": {
"source": 0.01,
"target": 0.39,
"change": 0.38
},
"bbbp": {
"source": 0.44,
"target": 0.88,
"change": 0.44
},
"mutagenicity... | 0 | train | seen | CC(C)CN1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 | bbbp+plogp+qed |
mumoinstruct:train:434f10e3249be8ef | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNS(=O)(=O)c1cccc(C(=O)NCC(c2ccco2)N(C)C)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> Cc1cccc(C(=O)NCC(c2ccco2)N(C)C)c1 </SMILES> | {"source_smiles": "CNS(=O)(=O)c1cccc(C(=O)NCC(c2ccco2)N(C)C)c1", "properties": {"plogp": {"source": -0.19, "target": 1.05, "change": 1.24}, "qed": {"source": 0.78, "target": 0.91, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.56, "target": 0.92, "change": 0.36}, "mutagenic... | bbbp+plogp+qed | CNS(=O)(=O)c1cccc(C(=O)NCC(c2ccco2)N(C)C)c1 | Cc1cccc(C(=O)NCC(c2ccco2)N(C)C)c1 | {
"plogp": {
"source": -0.19,
"target": 1.05,
"change": 1.24
},
"qed": {
"source": 0.78,
"target": 0.91,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.56,
"target": 0.92,
"change": 0.36
},
"mutagenicity": {
... | 5 | train | seen | Cc1cccc(C(=O)NCC(c2ccco2)N(C)C)c1 | bbbp+plogp+qed |
mumoinstruct:train:9a12722953ffc3f4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+]1CCN(CC(=O)Nc2cccc(NC(=O)c3ccoc3)c2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> O=C(CN1CCCC1)Nc1cccc(NC(=O)c2ccoc2)c1 </SMILES> | {"source_smiles": "CC[NH+]1CCN(CC(=O)Nc2cccc(NC(=O)c3ccoc3)c2)CC1", "properties": {"plogp": {"source": -1.18, "target": 1.57, "change": 2.75}, "qed": {"source": 0.71, "target": 0.89, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.33, "target": 0.89, "change": 0.56}, "mutage... | bbbp+plogp+qed | CC[NH+]1CCN(CC(=O)Nc2cccc(NC(=O)c3ccoc3)c2)CC1 | O=C(CN1CCCC1)Nc1cccc(NC(=O)c2ccoc2)c1 | {
"plogp": {
"source": -1.18,
"target": 1.57,
"change": 2.75
},
"qed": {
"source": 0.71,
"target": 0.89,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.33,
"target": 0.89,
"change": 0.56
},
"mutagenicity": {
... | 2 | train | seen | O=C(CN1CCCC1)Nc1cccc(NC(=O)c2ccoc2)c1 | bbbp+plogp+qed |
mumoinstruct:train:f11ed25d7687e796 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CN1CCN(c2ccc(F)cc2)CC1)Nc1ccc(-n2cnnn2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> O=C(CN1CCN(c2ccc(F)cc2)CC1)Nc1ccccc1 </SMILES> | {"source_smiles": "O=C(CN1CCN(c2ccc(F)cc2)CC1)Nc1ccc(-n2cnnn2)cc1", "properties": {"plogp": {"source": 0.74, "target": 2.02, "change": 1.28}, "qed": {"source": 0.72, "target": 0.94, "change": 0.22}, "drd2": {"source": 0.02, "target": 0.0, "change": -0.02}, "bbbp": {"source": 0.76, "target": 0.99, "change": 0.23}, "muta... | bbbp+plogp+qed | O=C(CN1CCN(c2ccc(F)cc2)CC1)Nc1ccc(-n2cnnn2)cc1 | O=C(CN1CCN(c2ccc(F)cc2)CC1)Nc1ccccc1 | {
"plogp": {
"source": 0.74,
"target": 2.02,
"change": 1.28
},
"qed": {
"source": 0.72,
"target": 0.94,
"change": 0.22
},
"drd2": {
"source": 0.02,
"target": 0,
"change": -0.02
},
"bbbp": {
"source": 0.76,
"target": 0.99,
"change": 0.23
},
"mutagenicity"... | 2 | train | seen | O=C(CN1CCN(c2ccc(F)cc2)CC1)Nc1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:42c535c432d4d3ef | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COCCN1CCN(C(=O)NCC(C)(C)[NH+](C)C)CC1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> COCCN1CCN(C(=O)NCC(C)(C)c2cccc(C)c2)CC1=O </SMILES> | {"source_smiles": "COCCN1CCN(C(=O)NCC(C)(C)[NH+](C)C)CC1=O", "properties": {"plogp": {"source": -3.05, "target": 0.45, "change": 3.5}, "qed": {"source": 0.62, "target": 0.85, "change": 0.23}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.58, "target": 0.99, "change": 0.41}, "mutagenicity":... | bbbp+plogp+qed | COCCN1CCN(C(=O)NCC(C)(C)[NH+](C)C)CC1=O | COCCN1CCN(C(=O)NCC(C)(C)c2cccc(C)c2)CC1=O | {
"plogp": {
"source": -3.05,
"target": 0.45,
"change": 3.5
},
"qed": {
"source": 0.62,
"target": 0.85,
"change": 0.23
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.58,
"target": 0.99,
"change": 0.41
},
"mutagenicity": {
... | 1 | train | seen | COCCN1CCN(C(=O)NCC(C)(C)c2cccc(C)c2)CC1=O | bbbp+plogp+qed |
mumoinstruct:train:77666421d52b41c6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNS(=O)(=O)c1cccc(C(C)NC(=O)NCC(C)[NH+]2CCC(C)CC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> CCC(C)C(C)CNC(=O)NC(C)c1cccc(S(=O)(=O)NC)c1 </SMILES> | {"source_smiles": "CNS(=O)(=O)c1cccc(C(C)NC(=O)NCC(C)[NH+]2CCC(C)CC2)c1", "properties": {"plogp": {"source": -2.35, "target": 0.11, "change": 2.46}, "qed": {"source": 0.54, "target": 0.67, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.25, "target": 0.77, "change": 0.52}, "... | bbbp+plogp+qed | CNS(=O)(=O)c1cccc(C(C)NC(=O)NCC(C)[NH+]2CCC(C)CC2)c1 | CCC(C)C(C)CNC(=O)NC(C)c1cccc(S(=O)(=O)NC)c1 | {
"plogp": {
"source": -2.35,
"target": 0.11,
"change": 2.46
},
"qed": {
"source": 0.54,
"target": 0.67,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.25,
"target": 0.77,
"change": 0.52
},
"mutagenicity": {
... | 1 | train | seen | CCC(C)C(C)CNC(=O)NC(C)c1cccc(S(=O)(=O)NC)c1 | bbbp+plogp+qed |
mumoinstruct:train:9b414529019ee18d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=CN1CCN(c2nc(N3CCOCC3)nc(N3CCN(CCNc4ccnc5cc(Cl)ccc45)CC3)n2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and incr... | <SMILES> Clc1ccc2c(NCCN3CCN(c4ccccn4)CC3)ccnc2c1 </SMILES> | {"source_smiles": "O=CN1CCN(c2nc(N3CCOCC3)nc(N3CCN(CCNc4ccnc5cc(Cl)ccc45)CC3)n2)CC1", "properties": {"plogp": {"source": -0.38, "target": 1.99, "change": 2.37}, "qed": {"source": 0.4, "target": 0.75, "change": 0.35}, "drd2": {"source": 0.08, "target": 0.79, "change": 0.71}, "bbbp": {"source": 0.67, "target": 0.97, "cha... | bbbp+plogp+qed | O=CN1CCN(c2nc(N3CCOCC3)nc(N3CCN(CCNc4ccnc5cc(Cl)ccc45)CC3)n2)CC1 | Clc1ccc2c(NCCN3CCN(c4ccccn4)CC3)ccnc2c1 | {
"plogp": {
"source": -0.38,
"target": 1.99,
"change": 2.37
},
"qed": {
"source": 0.4,
"target": 0.75,
"change": 0.35
},
"drd2": {
"source": 0.08,
"target": 0.79,
"change": 0.71
},
"bbbp": {
"source": 0.67,
"target": 0.97,
"change": 0.3
},
"mutagenicity... | 4 | train | seen | Clc1ccc2c(NCCN3CCN(c4ccccn4)CC3)ccnc2c1 | bbbp+plogp+qed |
mumoinstruct:train:4da0b21586c79133 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc2[nH+]c(N3CCCC(C(=O)NCCC[NH+]4CCCC4)C3)[nH]c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> Cc1ccc2[nH+]c(N3CCCC(C(=O)NCc4cccnc4)C3)[nH]c2c1 </SMILES> | {"source_smiles": "Cc1ccc2[nH+]c(N3CCCC(C(=O)NCCC[NH+]4CCCC4)C3)[nH]c2c1", "properties": {"plogp": {"source": -3.05, "target": -0.6, "change": 2.45}, "qed": {"source": 0.65, "target": 0.76, "change": 0.11}, "drd2": {"source": 0.02, "target": 0.0, "change": -0.02}, "bbbp": {"source": 0.59, "target": 0.83, "change": 0.24... | bbbp+plogp+qed | Cc1ccc2[nH+]c(N3CCCC(C(=O)NCCC[NH+]4CCCC4)C3)[nH]c2c1 | Cc1ccc2[nH+]c(N3CCCC(C(=O)NCc4cccnc4)C3)[nH]c2c1 | {
"plogp": {
"source": -3.05,
"target": -0.6,
"change": 2.45
},
"qed": {
"source": 0.65,
"target": 0.76,
"change": 0.11
},
"drd2": {
"source": 0.02,
"target": 0,
"change": -0.02
},
"bbbp": {
"source": 0.59,
"target": 0.83,
"change": 0.24
},
"mutagenicity... | 2 | train | seen | Cc1ccc2[nH+]c(N3CCCC(C(=O)NCc4cccnc4)C3)[nH]c2c1 | bbbp+plogp+qed |
mumoinstruct:train:61c64d3f7674b9a1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(Oc1ccc(C(=O)[O-])cc1)C(=O)N(C)C1CCS(=O)(=O)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> CC(Oc1ccccc1Cl)C(=O)N(C)C1CCS(=O)(=O)C1 </SMILES> | {"source_smiles": "CC(Oc1ccc(C(=O)[O-])cc1)C(=O)N(C)C1CCS(=O)(=O)C1", "properties": {"plogp": {"source": -2.32, "target": -0.2, "change": 2.12}, "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": 0.97, "change": 0.43}, "muta... | bbbp+plogp+qed | CC(Oc1ccc(C(=O)[O-])cc1)C(=O)N(C)C1CCS(=O)(=O)C1 | CC(Oc1ccccc1Cl)C(=O)N(C)C1CCS(=O)(=O)C1 | {
"plogp": {
"source": -2.32,
"target": -0.2,
"change": 2.12
},
"qed": {
"source": 0.71,
"target": 0.84,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.54,
"target": 0.97,
"change": 0.43
},
"mutagenicity": {
... | 0 | train | seen | CC(Oc1ccccc1Cl)C(=O)N(C)C1CCS(=O)(=O)C1 | bbbp+plogp+qed |
mumoinstruct:train:66a90d801dc54878 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)CCOc1ccc(NC(=O)c2nc[nH]n2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> CCCOc1ccc(NC(=O)c2nc[nH]n2)cc1 </SMILES> | {"source_smiles": "C[NH+](C)CCOc1ccc(NC(=O)c2nc[nH]n2)cc1", "properties": {"plogp": {"source": -2.4, "target": 0.45, "change": 2.85}, "qed": {"source": 0.67, "target": 0.84, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.29, "target": 0.75, "change": 0.46}, "mutagenicity": ... | bbbp+plogp+qed | C[NH+](C)CCOc1ccc(NC(=O)c2nc[nH]n2)cc1 | CCCOc1ccc(NC(=O)c2nc[nH]n2)cc1 | {
"plogp": {
"source": -2.4,
"target": 0.45,
"change": 2.85
},
"qed": {
"source": 0.67,
"target": 0.84,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.29,
"target": 0.75,
"change": 0.46
},
"mutagenicity": {
... | 2 | train | seen | CCCOc1ccc(NC(=O)c2nc[nH]n2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:8291327209e11878 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCc1cccc([N+]2=CCCC2)c1)NCC(O)c1ccc(F)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> Cc1cccc(CNC(=O)NCc2cccc([N+]3=CCCC3)c2)c1 </SMILES> | {"source_smiles": "O=C(NCc1cccc([N+]2=CCCC2)c1)NCC(O)c1ccc(F)cc1", "properties": {"plogp": {"source": 0.13, "target": 1.24, "change": 1.11}, "qed": {"source": 0.7, "target": 0.81, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.6, "target": 0.82, "change": 0.22}, "mutagen... | bbbp+plogp+qed | O=C(NCc1cccc([N+]2=CCCC2)c1)NCC(O)c1ccc(F)cc1 | Cc1cccc(CNC(=O)NCc2cccc([N+]3=CCCC3)c2)c1 | {
"plogp": {
"source": 0.13,
"target": 1.24,
"change": 1.11
},
"qed": {
"source": 0.7,
"target": 0.81,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.6,
"target": 0.82,
"change": 0.22
},
"mutagenicity": ... | 5 | train | seen | Cc1cccc(CNC(=O)NCc2cccc([N+]3=CCCC3)c2)c1 | bbbp+plogp+qed |
mumoinstruct:train:9eee2571b4d78c1d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)CCCOc1ccc(NC(=O)N2CCc3cc(F)ccc3C2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> CCS(=O)(=O)c1ccc(NC(=O)N2CCc3cc(F)ccc3C2)cc1 </SMILES> | {"source_smiles": "C[NH+](C)CCCOc1ccc(NC(=O)N2CCc3cc(F)ccc3C2)cc1", "properties": {"plogp": {"source": 0.36, "target": 1.85, "change": 1.49}, "qed": {"source": 0.76, "target": 0.91, "change": 0.15}, "drd2": {"source": 0.08, "target": 0.0, "change": -0.08}, "bbbp": {"source": 0.69, "target": 0.96, "change": 0.27}, "muta... | bbbp+plogp+qed | C[NH+](C)CCCOc1ccc(NC(=O)N2CCc3cc(F)ccc3C2)cc1 | CCS(=O)(=O)c1ccc(NC(=O)N2CCc3cc(F)ccc3C2)cc1 | {
"plogp": {
"source": 0.36,
"target": 1.85,
"change": 1.49
},
"qed": {
"source": 0.76,
"target": 0.91,
"change": 0.15
},
"drd2": {
"source": 0.08,
"target": 0,
"change": -0.08
},
"bbbp": {
"source": 0.69,
"target": 0.96,
"change": 0.27
},
"mutagenicity"... | 0 | train | seen | CCS(=O)(=O)c1ccc(NC(=O)N2CCc3cc(F)ccc3C2)cc1 | 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)c1cnc2ccccc2n1 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -19.81, "change": 1.79}, "qed": {"source": 0.34, "target": 0.51, "change": 0.17}, "drd2": {"source": 0.06, "target": 0.39, "change": 0.33}, "bbbp": {"source": 0.52, "target": 0.83, "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)c1cnc2ccccc2n1 | {
"plogp": {
"source": -21.6,
"target": -19.81,
"change": 1.79
},
"qed": {
"source": 0.34,
"target": 0.51,
"change": 0.17
},
"drd2": {
"source": 0.06,
"target": 0.39,
"change": 0.33
},
"bbbp": {
"source": 0.52,
"target": 0.83,
"change": 0.31
},
"mutageni... | 5 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1cnc2ccccc2n1 | bbbp+plogp+qed |
mumoinstruct:train:5ca268aa41a45e7b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+](CC)C1CCN(C(=O)NC(c2nc(C)cs2)C2CC2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> COC1CCCN(C(=O)NC(c2nc(C)cs2)C2CC2)C1 </SMILES> | {"source_smiles": "CC[NH+](CC)C1CCN(C(=O)NC(c2nc(C)cs2)C2CC2)C1", "properties": {"plogp": {"source": -2.09, "target": 0.01, "change": 2.1}, "qed": {"source": 0.83, "target": 0.93, "change": 0.1}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.65, "target": 0.99, "change": 0.34}, "mutagen... | bbbp+plogp+qed | CC[NH+](CC)C1CCN(C(=O)NC(c2nc(C)cs2)C2CC2)C1 | COC1CCCN(C(=O)NC(c2nc(C)cs2)C2CC2)C1 | {
"plogp": {
"source": -2.09,
"target": 0.01,
"change": 2.1
},
"qed": {
"source": 0.83,
"target": 0.93,
"change": 0.1
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.65,
"target": 0.99,
"change": 0.34
},
"mutagenicity":... | 2 | train | seen | COC1CCCN(C(=O)NC(c2nc(C)cs2)C2CC2)C1 | bbbp+plogp+qed |
mumoinstruct:train:9c6878fe8401b0e6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOC(=O)N1CCC(NC(=O)c2ccc(N3C(=O)C(C)CS3(=O)=O)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> CCOC(=O)N1CCC(NC(=O)c2ccccc2)CC1 </SMILES> | {"source_smiles": "CCOC(=O)N1CCC(NC(=O)c2ccc(N3C(=O)C(C)CS3(=O)=O)cc2)CC1", "properties": {"plogp": {"source": -0.38, "target": 1.52, "change": 1.9}, "qed": {"source": 0.78, "target": 0.92, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.7, "target": 0.99, "change": 0.29}, "... | bbbp+plogp+qed | CCOC(=O)N1CCC(NC(=O)c2ccc(N3C(=O)C(C)CS3(=O)=O)cc2)CC1 | CCOC(=O)N1CCC(NC(=O)c2ccccc2)CC1 | {
"plogp": {
"source": -0.38,
"target": 1.52,
"change": 1.9
},
"qed": {
"source": 0.78,
"target": 0.92,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.7,
"target": 0.99,
"change": 0.29
},
"mutagenicity": {
... | 2 | train | seen | CCOC(=O)N1CCC(NC(=O)c2ccccc2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:4f136c1bf0d6b4bd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(CC(=O)NCC2(O)CCOC2)cc1O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only... | <SMILES> Cc1ccc(CC(=O)NCC2(O)CCOC2)cc1Oc1ccccc1 </SMILES> | {"source_smiles": "Cc1ccc(CC(=O)NCC2(O)CCOC2)cc1O", "properties": {"plogp": {"source": -1.04, "target": 0.67, "change": 1.71}, "qed": {"source": 0.74, "target": 0.85, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.64, "target": 0.86, "change": 0.22}, "mutagenicity": {"sourc... | bbbp+plogp+qed | Cc1ccc(CC(=O)NCC2(O)CCOC2)cc1O | Cc1ccc(CC(=O)NCC2(O)CCOC2)cc1Oc1ccccc1 | {
"plogp": {
"source": -1.04,
"target": 0.67,
"change": 1.71
},
"qed": {
"source": 0.74,
"target": 0.85,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.64,
"target": 0.86,
"change": 0.22
},
"mutagenicity": {
... | 2 | train | seen | Cc1ccc(CC(=O)NCC2(O)CCOC2)cc1Oc1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:a7a97378cf77ab0f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1nc(C2CCCC2)sc1C(=O)NCCC[NH+]1CCC(O)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> Cc1nc(C2CCCC2)sc1C(=O)NCCNC(=O)C1CC1 </SMILES> | {"source_smiles": "Cc1nc(C2CCCC2)sc1C(=O)NCCC[NH+]1CCC(O)CC1", "properties": {"plogp": {"source": -1.39, "target": 1.02, "change": 2.41}, "qed": {"source": 0.68, "target": 0.79, "change": 0.11}, "drd2": {"source": 0.02, "target": 0.0, "change": -0.02}, "bbbp": {"source": 0.28, "target": 0.91, "change": 0.63}, "mutageni... | bbbp+plogp+qed | Cc1nc(C2CCCC2)sc1C(=O)NCCC[NH+]1CCC(O)CC1 | Cc1nc(C2CCCC2)sc1C(=O)NCCNC(=O)C1CC1 | {
"plogp": {
"source": -1.39,
"target": 1.02,
"change": 2.41
},
"qed": {
"source": 0.68,
"target": 0.79,
"change": 0.11
},
"drd2": {
"source": 0.02,
"target": 0,
"change": -0.02
},
"bbbp": {
"source": 0.28,
"target": 0.91,
"change": 0.63
},
"mutagenicity... | 5 | train | seen | Cc1nc(C2CCCC2)sc1C(=O)NCCNC(=O)C1CC1 | bbbp+plogp+qed |
mumoinstruct:train:9ac4845d35e92f13 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (p... | <SMILES> Oc1ccc2c3c1OC1c4[nH]c5c(F)cccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -29.03, "target": -26.05, "change": 2.98}, "qed": {"source": 0.25, "target": 0.58, "change": 0.33}, "drd2": {"source": 0.03, "target": 0.99, "change": 0.96}, "bbbp": {"source":... | bbbp+plogp+qed | NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1c4[nH]c5c(F)cccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -29.03,
"target": -26.05,
"change": 2.98
},
"qed": {
"source": 0.25,
"target": 0.58,
"change": 0.33
},
"drd2": {
"source": 0.03,
"target": 0.99,
"change": 0.96
},
"bbbp": {
"source": 0.62,
"target": 0.98,
"change": 0.36
},
"mutagen... | 4 | train | seen | Oc1ccc2c3c1OC1c4[nH]c5c(F)cccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | bbbp+plogp+qed |
mumoinstruct:train:23390023e297997d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Nc1cccc(F)c1)N1CCC[NH+](CCO)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should... | <SMILES> Cc1cc(C[NH+]2CCCN(C(=O)Nc3cccc(F)c3)CC2)ccc1F </SMILES> | {"source_smiles": "O=C(Nc1cccc(F)c1)N1CCC[NH+](CCO)CC1", "properties": {"plogp": {"source": -6.0, "target": -3.88, "change": 2.12}, "qed": {"source": 0.73, "target": 0.87, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.4, "target": 0.73, "change": 0.33}, "mutagenicity": {"s... | bbbp+plogp+qed | O=C(Nc1cccc(F)c1)N1CCC[NH+](CCO)CC1 | Cc1cc(C[NH+]2CCCN(C(=O)Nc3cccc(F)c3)CC2)ccc1F | {
"plogp": {
"source": -6,
"target": -3.88,
"change": 2.12
},
"qed": {
"source": 0.73,
"target": 0.87,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.4,
"target": 0.73,
"change": 0.33
},
"mutagenicity": {
"... | 2 | train | seen | Cc1cc(C[NH+]2CCCN(C(=O)Nc3cccc(F)c3)CC2)ccc1F | bbbp+plogp+qed |
mumoinstruct:train:fe2614a5bece3b0f | 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(N3CCNC(CO)C3)cc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCSC3)cc21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(CO)C3)cc21", "properties": {"plogp": {"source": -1.16, "target": 0.54, "change": 1.7}, "qed": {"source": 0.75, "target": 0.94, "change": 0.19}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.12, "target": 0.37, "change": 0.25}, "mutag... | bbbp+plogp+qed | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(CO)C3)cc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCSC3)cc21 | {
"plogp": {
"source": -1.16,
"target": 0.54,
"change": 1.7
},
"qed": {
"source": 0.75,
"target": 0.94,
"change": 0.19
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.12,
"target": 0.37,
"change": 0.25
},
"mutagenicity"... | 5 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCSC3)cc21 | bbbp+plogp+qed |
mumoinstruct:train:7cd529fb418eb441 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(NC(=O)NCCC[NH+]2CCCCC2)cc1S(C)(=O)=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> Cc1ccc(NC(=O)NCCCc2ccccc2)cc1S(C)(=O)=O </SMILES> | {"source_smiles": "Cc1ccc(NC(=O)NCCC[NH+]2CCCCC2)cc1S(C)(=O)=O", "properties": {"plogp": {"source": -1.26, "target": 2.1, "change": 3.36}, "qed": {"source": 0.67, "target": 0.79, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.63, "target": 0.94, "change": 0.31}, "mutagenici... | bbbp+plogp+qed | Cc1ccc(NC(=O)NCCC[NH+]2CCCCC2)cc1S(C)(=O)=O | Cc1ccc(NC(=O)NCCCc2ccccc2)cc1S(C)(=O)=O | {
"plogp": {
"source": -1.26,
"target": 2.1,
"change": 3.36
},
"qed": {
"source": 0.67,
"target": 0.79,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.63,
"target": 0.94,
"change": 0.31
},
"mutagenicity": {
... | 1 | train | seen | Cc1ccc(NC(=O)NCCCc2ccccc2)cc1S(C)(=O)=O | bbbp+plogp+qed |
mumoinstruct:train:666a2a73c8e7f8a0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C([O-])C1C=CC([NH+]2CC3(CCOCC3)C2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> CCCNC(=O)C1C=CC([NH+]2CC3(CCOCC3)C2)C1 </SMILES> | {"source_smiles": "O=C([O-])C1C=CC([NH+]2CC3(CCOCC3)C2)C1", "properties": {"plogp": {"source": -6.02, "target": -3.92, "change": 2.1}, "qed": {"source": 0.59, "target": 0.72, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.23, "target": 0.58, "change": 0.35}, "mutagenicity":... | bbbp+plogp+qed | O=C([O-])C1C=CC([NH+]2CC3(CCOCC3)C2)C1 | CCCNC(=O)C1C=CC([NH+]2CC3(CCOCC3)C2)C1 | {
"plogp": {
"source": -6.02,
"target": -3.92,
"change": 2.1
},
"qed": {
"source": 0.59,
"target": 0.72,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.23,
"target": 0.58,
"change": 0.35
},
"mutagenicity": {
... | 1 | train | seen | CCCNC(=O)C1C=CC([NH+]2CC3(CCOCC3)C2)C1 | bbbp+plogp+qed |
mumoinstruct:train:7aef9d52f41b7982 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CC5CN(S(C)(=O)=O)CC5C4)n3)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and... | <SMILES> CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(F)C4)n3)cc2)CC1 </SMILES> | {"source_smiles": "CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CC5CN(S(C)(=O)=O)CC5C4)n3)cc2)CC1", "properties": {"plogp": {"source": -1.46, "target": -0.0, "change": 1.46}, "qed": {"source": 0.5, "target": 0.65, "change": 0.15}, "drd2": {"source": 0.09, "target": 0.34, "change": 0.25}, "bbbp": {"source": 0.61, "target": 0.81,... | bbbp+plogp+qed | CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CC5CN(S(C)(=O)=O)CC5C4)n3)cc2)CC1 | CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(F)C4)n3)cc2)CC1 | {
"plogp": {
"source": -1.46,
"target": 0,
"change": 1.46
},
"qed": {
"source": 0.5,
"target": 0.65,
"change": 0.15
},
"drd2": {
"source": 0.09,
"target": 0.34,
"change": 0.25
},
"bbbp": {
"source": 0.61,
"target": 0.81,
"change": 0.2
},
"mutagenicity": ... | 2 | train | seen | CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(F)C4)n3)cc2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:785edc98cf2aa3a2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)C1CCC(NC(=O)C(Cc2ccccc2)n2cnnn2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> CC1CC(NC(=O)C(Cc2ccccc2)n2cnnn2)C1 </SMILES> | {"source_smiles": "C[NH+](C)C1CCC(NC(=O)C(Cc2ccccc2)n2cnnn2)C1", "properties": {"plogp": {"source": -3.15, "target": -0.32, "change": 2.83}, "qed": {"source": 0.76, "target": 0.9, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.38, "target": 0.97, "change": 0.59}, "mutagenic... | bbbp+plogp+qed | C[NH+](C)C1CCC(NC(=O)C(Cc2ccccc2)n2cnnn2)C1 | CC1CC(NC(=O)C(Cc2ccccc2)n2cnnn2)C1 | {
"plogp": {
"source": -3.15,
"target": -0.32,
"change": 2.83
},
"qed": {
"source": 0.76,
"target": 0.9,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.38,
"target": 0.97,
"change": 0.59
},
"mutagenicity": {
... | 1 | train | seen | CC1CC(NC(=O)C(Cc2ccccc2)n2cnnn2)C1 | bbbp+plogp+qed |
mumoinstruct:train:229115268160513c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccccc1OCc1cc(C(=O)N2CC(O)C(N(C)C)C2)n[nH]1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> COc1ccccc1OCc1cc(C(=O)N2CC(C)OC(C)C2)n[nH]1 </SMILES> | {"source_smiles": "COc1ccccc1OCc1cc(C(=O)N2CC(O)C(N(C)C)C2)n[nH]1", "properties": {"plogp": {"source": -1.27, "target": 0.03, "change": 1.3}, "qed": {"source": 0.79, "target": 0.9, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.49, "target": 0.86, "change": 0.37}, "mutageni... | bbbp+plogp+qed | COc1ccccc1OCc1cc(C(=O)N2CC(O)C(N(C)C)C2)n[nH]1 | COc1ccccc1OCc1cc(C(=O)N2CC(C)OC(C)C2)n[nH]1 | {
"plogp": {
"source": -1.27,
"target": 0.03,
"change": 1.3
},
"qed": {
"source": 0.79,
"target": 0.9,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.49,
"target": 0.86,
"change": 0.37
},
"mutagenicity": {
... | 0 | train | seen | COc1ccccc1OCc1cc(C(=O)N2CC(C)OC(C)C2)n[nH]1 | bbbp+plogp+qed |
mumoinstruct:train:5d344f1d0b6e4a26 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(CNCCNCC(C)O)ccc1OCc1ccc(Cl)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> COc1cc(CNCCCN(C)C)ccc1OCc1ccc(Cl)nc1 </SMILES> | {"source_smiles": "COc1cc(CNCCNCC(C)O)ccc1OCc1ccc(Cl)nc1", "properties": {"plogp": {"source": 0.56, "target": 1.93, "change": 1.37}, "qed": {"source": 0.41, "target": 0.52, "change": 0.11}, "drd2": {"source": 0.13, "target": 0.34, "change": 0.21}, "bbbp": {"source": 0.29, "target": 0.83, "change": 0.54}, "mutagenicity"... | bbbp+plogp+qed | COc1cc(CNCCNCC(C)O)ccc1OCc1ccc(Cl)nc1 | COc1cc(CNCCCN(C)C)ccc1OCc1ccc(Cl)nc1 | {
"plogp": {
"source": 0.56,
"target": 1.93,
"change": 1.37
},
"qed": {
"source": 0.41,
"target": 0.52,
"change": 0.11
},
"drd2": {
"source": 0.13,
"target": 0.34,
"change": 0.21
},
"bbbp": {
"source": 0.29,
"target": 0.83,
"change": 0.54
},
"mutagenicit... | 0 | train | seen | COc1cc(CNCCCN(C)C)ccc1OCc1ccc(Cl)nc1 | bbbp+plogp+qed |
mumoinstruct:train:e3426c49c1f899cb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)C(=O)Nc1nnc(CCc2nnc(NC(=O)C(C)C)s2)s1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> CC(C)C(=O)Nc1nnc(CCc2ccccc2)s1 </SMILES> | {"source_smiles": "CC(C)C(=O)Nc1nnc(CCc2nnc(NC(=O)C(C)C)s2)s1", "properties": {"plogp": {"source": 0.72, "target": 1.81, "change": 1.09}, "qed": {"source": 0.78, "target": 0.91, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.68, "target": 0.97, "change": 0.29}, "mutagenicit... | bbbp+plogp+qed | CC(C)C(=O)Nc1nnc(CCc2nnc(NC(=O)C(C)C)s2)s1 | CC(C)C(=O)Nc1nnc(CCc2ccccc2)s1 | {
"plogp": {
"source": 0.72,
"target": 1.81,
"change": 1.09
},
"qed": {
"source": 0.78,
"target": 0.91,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.68,
"target": 0.97,
"change": 0.29
},
"mutagenicity": {
... | 1 | train | seen | CC(C)C(=O)Nc1nnc(CCc2ccccc2)s1 | bbbp+plogp+qed |
mumoinstruct:train:f771b30fb61e6814 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)C1CCN(C(=O)c2ccccc2C(=O)N2CCC(C(=O)O)CC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> O=C(O)C1CCN(C(=O)c2cccc3ccccc23)CC1 </SMILES> | {"source_smiles": "O=C(O)C1CCN(C(=O)c2ccccc2C(=O)N2CCC(C(=O)O)CC2)CC1", "properties": {"plogp": {"source": 0.73, "target": 1.99, "change": 1.26}, "qed": {"source": 0.81, "target": 0.92, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.59, "target": 0.91, "change": 0.32}, "... | bbbp+plogp+qed | O=C(O)C1CCN(C(=O)c2ccccc2C(=O)N2CCC(C(=O)O)CC2)CC1 | O=C(O)C1CCN(C(=O)c2cccc3ccccc23)CC1 | {
"plogp": {
"source": 0.73,
"target": 1.99,
"change": 1.26
},
"qed": {
"source": 0.81,
"target": 0.92,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.59,
"target": 0.91,
"change": 0.32
},
"mutagenicity"... | 1 | train | seen | O=C(O)C1CCN(C(=O)c2cccc3ccccc23)CC1 | bbbp+plogp+qed |
mumoinstruct:train:8d35871ff3e0dce5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cccc(NC2=C(NCCO)C(=O)c3ccccc3C2=O)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> COc1cccc(NC2=C(C)C(=O)c3ccccc3C2=O)c1 </SMILES> | {"source_smiles": "COc1cccc(NC2=C(NCCO)C(=O)c3ccccc3C2=O)c1", "properties": {"plogp": {"source": 0.72, "target": 2.1, "change": 1.38}, "qed": {"source": 0.75, "target": 0.94, "change": 0.19}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.46, "target": 0.87, "change": 0.41}, "mutagenicit... | bbbp+plogp+qed | COc1cccc(NC2=C(NCCO)C(=O)c3ccccc3C2=O)c1 | COc1cccc(NC2=C(C)C(=O)c3ccccc3C2=O)c1 | {
"plogp": {
"source": 0.72,
"target": 2.1,
"change": 1.38
},
"qed": {
"source": 0.75,
"target": 0.94,
"change": 0.19
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.46,
"target": 0.87,
"change": 0.41
},
"mutagenicity":... | 2 | train | seen | COc1cccc(NC2=C(C)C(=O)c3ccccc3C2=O)c1 | bbbp+plogp+qed |
mumoinstruct:train:10c3afe63baabae5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COCC[NH2+]CC(=O)N1CCC(C[NH+]2CCCC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> COCC[NH2+]CC(=O)N1CCC(CSC2CCCC2)CC1 </SMILES> | {"source_smiles": "COCC[NH2+]CC(=O)N1CCC(C[NH+]2CCCC2)CC1", "properties": {"plogp": {"source": -4.75, "target": -1.25, "change": 3.5}, "qed": {"source": 0.54, "target": 0.68, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.54, "target": 0.98, "change": 0.44}, "mutagenicit... | bbbp+plogp+qed | COCC[NH2+]CC(=O)N1CCC(C[NH+]2CCCC2)CC1 | COCC[NH2+]CC(=O)N1CCC(CSC2CCCC2)CC1 | {
"plogp": {
"source": -4.75,
"target": -1.25,
"change": 3.5
},
"qed": {
"source": 0.54,
"target": 0.68,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.54,
"target": 0.98,
"change": 0.44
},
"mutagenicity... | 5 | train | seen | COCC[NH2+]CC(=O)N1CCC(CSC2CCCC2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:7432f6dae2723818 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(C(=O)Nc2cn[nH]c2)cn1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only co... | <SMILES> Cc1ccc(C(=O)Nc2ccc(Cl)cc2)cn1 </SMILES> | {"source_smiles": "Cc1ccc(C(=O)Nc2cn[nH]c2)cn1", "properties": {"plogp": {"source": 0.44, "target": 2.57, "change": 2.13}, "qed": {"source": 0.77, "target": 0.88, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.7, "target": 0.94, "change": 0.24}, "mutagenicity": {"source": 0... | bbbp+plogp+qed | Cc1ccc(C(=O)Nc2cn[nH]c2)cn1 | Cc1ccc(C(=O)Nc2ccc(Cl)cc2)cn1 | {
"plogp": {
"source": 0.44,
"target": 2.57,
"change": 2.13
},
"qed": {
"source": 0.77,
"target": 0.88,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.7,
"target": 0.94,
"change": 0.24
},
"mutagenicity": {
... | 2 | train | seen | Cc1ccc(C(=O)Nc2ccc(Cl)cc2)cn1 | bbbp+plogp+qed |
mumoinstruct:train:bf076b9d12c31968 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccccc1C(=O)Nc1cc(NC(=O)c2ccccc2C)cc(C(=O)[O-])c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> Cc1ccccc1C(=O)Nc1ccccc1 </SMILES> | {"source_smiles": "Cc1ccccc1C(=O)Nc1cc(NC(=O)c2ccccc2C)cc(C(=O)[O-])c1", "properties": {"plogp": {"source": 1.7, "target": 2.93, "change": 1.23}, "qed": {"source": 0.7, "target": 0.81, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.23, "target": 0.98, "change": 0.75}, "muta... | bbbp+plogp+qed | Cc1ccccc1C(=O)Nc1cc(NC(=O)c2ccccc2C)cc(C(=O)[O-])c1 | Cc1ccccc1C(=O)Nc1ccccc1 | {
"plogp": {
"source": 1.7,
"target": 2.93,
"change": 1.23
},
"qed": {
"source": 0.7,
"target": 0.81,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.23,
"target": 0.98,
"change": 0.75
},
"mutagenicity": {
"... | 4 | train | seen | Cc1ccccc1C(=O)Nc1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:131d43826b86f60b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOCC(O)C[NH+]1CCCC(Cc2[nH+]ccn2C)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> Cn1cc[nH+]c1CC1CCC[NH+](CC2CCC2)C1 </SMILES> | {"source_smiles": "CCOCC(O)C[NH+]1CCCC(Cc2[nH+]ccn2C)C1", "properties": {"plogp": {"source": -5.56, "target": -4.47, "change": 1.09}, "qed": {"source": 0.68, "target": 0.8, "change": 0.12}, "drd2": {"source": 0.03, "target": 0.06, "change": 0.03}, "bbbp": {"source": 0.09, "target": 0.41, "change": 0.32}, "mutagenicity"... | bbbp+plogp+qed | CCOCC(O)C[NH+]1CCCC(Cc2[nH+]ccn2C)C1 | Cn1cc[nH+]c1CC1CCC[NH+](CC2CCC2)C1 | {
"plogp": {
"source": -5.56,
"target": -4.47,
"change": 1.09
},
"qed": {
"source": 0.68,
"target": 0.8,
"change": 0.12
},
"drd2": {
"source": 0.03,
"target": 0.06,
"change": 0.03
},
"bbbp": {
"source": 0.09,
"target": 0.41,
"change": 0.32
},
"mutagenici... | 1 | train | seen | Cn1cc[nH+]c1CC1CCC[NH+](CC2CCC2)C1 | bbbp+plogp+qed |
mumoinstruct:train:7e75b1763b6ae01e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C1CCC(C2CCC[NH2+]2)C([NH2+]CCC[NH+]2CCCC2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> COCCCC[NH2+]C1CCCCC1C1CCC[NH2+]1 </SMILES> | {"source_smiles": "C1CCC(C2CCC[NH2+]2)C([NH2+]CCC[NH+]2CCCC2)C1", "properties": {"plogp": {"source": -6.51, "target": -4.23, "change": 2.28}, "qed": {"source": 0.52, "target": 0.63, "change": 0.11}, "drd2": {"source": 0.02, "target": 0.01, "change": -0.01}, "bbbp": {"source": 0.21, "target": 0.71, "change": 0.5}, "muta... | bbbp+plogp+qed | C1CCC(C2CCC[NH2+]2)C([NH2+]CCC[NH+]2CCCC2)C1 | COCCCC[NH2+]C1CCCCC1C1CCC[NH2+]1 | {
"plogp": {
"source": -6.51,
"target": -4.23,
"change": 2.28
},
"qed": {
"source": 0.52,
"target": 0.63,
"change": 0.11
},
"drd2": {
"source": 0.02,
"target": 0.01,
"change": -0.01
},
"bbbp": {
"source": 0.21,
"target": 0.71,
"change": 0.5
},
"mutagenic... | 1 | train | seen | COCCCC[NH2+]C1CCCCC1C1CCC[NH2+]1 | bbbp+plogp+qed |
mumoinstruct:train:df1f1eeea9f39842 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OCC(O)CN1CCc2c(cc(O)c(O)c2Cl)C(c2ccc(O)cc2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CN1CCc2c(cc(O)c(O)c2Cl)C(c2ccc(O)cc2)C1 </SMILES> | {"source_smiles": "OCC(O)CN1CCc2c(cc(O)c(O)c2Cl)C(c2ccc(O)cc2)C1", "properties": {"plogp": {"source": -4.19, "target": -2.79, "change": 1.4}, "qed": {"source": 0.52, "target": 0.71, "change": 0.19}, "drd2": {"source": 0.46, "target": 0.96, "change": 0.5}, "bbbp": {"source": 0.12, "target": 0.53, "change": 0.41}, "mutag... | bbbp+plogp+qed | OCC(O)CN1CCc2c(cc(O)c(O)c2Cl)C(c2ccc(O)cc2)C1 | CN1CCc2c(cc(O)c(O)c2Cl)C(c2ccc(O)cc2)C1 | {
"plogp": {
"source": -4.19,
"target": -2.79,
"change": 1.4
},
"qed": {
"source": 0.52,
"target": 0.71,
"change": 0.19
},
"drd2": {
"source": 0.46,
"target": 0.96,
"change": 0.5
},
"bbbp": {
"source": 0.12,
"target": 0.53,
"change": 0.41
},
"mutagenicit... | 0 | train | seen | CN1CCc2c(cc(O)c(O)c2Cl)C(c2ccc(O)cc2)C1 | bbbp+plogp+qed |
mumoinstruct:train:a2922acf9f9c0a88 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(-c3nnc(C[S+](C)[O-])s3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> CCc1nnc(-c2ccc(N3CC(CNC(C)=O)OC3=O)cc2F)s1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(-c3nnc(C[S+](C)[O-])s3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -1.39, "target": 0.16, "change": 1.55}, "qed": {"source": 0.72, "target": 0.88, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.58, "target": 0.8, "change": 0.22}... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(-c3nnc(C[S+](C)[O-])s3)c(F)c2)C(=O)O1 | CCc1nnc(-c2ccc(N3CC(CNC(C)=O)OC3=O)cc2F)s1 | {
"plogp": {
"source": -1.39,
"target": 0.16,
"change": 1.55
},
"qed": {
"source": 0.72,
"target": 0.88,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.58,
"target": 0.8,
"change": 0.22
},
"mutagenicity": {
... | 2 | train | seen | CCc1nnc(-c2ccc(N3CC(CNC(C)=O)OC3=O)cc2F)s1 | bbbp+plogp+qed |
mumoinstruct:train:498efa1633798483 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+](CCNC(=O)N1CCN(C(=O)C2CC2C)CC1)C(C)C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> CCCNC(=O)N1CCN(C(=O)C2CC2C)CC1 </SMILES> | {"source_smiles": "CC[NH+](CCNC(=O)N1CCN(C(=O)C2CC2C)CC1)C(C)C", "properties": {"plogp": {"source": -3.04, "target": -0.56, "change": 2.48}, "qed": {"source": 0.71, "target": 0.81, "change": 0.1}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.57, "target": 0.99, "change": 0.42}, "mutagenic... | bbbp+plogp+qed | CC[NH+](CCNC(=O)N1CCN(C(=O)C2CC2C)CC1)C(C)C | CCCNC(=O)N1CCN(C(=O)C2CC2C)CC1 | {
"plogp": {
"source": -3.04,
"target": -0.56,
"change": 2.48
},
"qed": {
"source": 0.71,
"target": 0.81,
"change": 0.1
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.57,
"target": 0.99,
"change": 0.42
},
"mutagenicity": {
... | 1 | train | seen | CCCNC(=O)N1CCN(C(=O)C2CC2C)CC1 | bbbp+plogp+qed |
mumoinstruct:train:6326b7b6e6c82bb1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C(=O)NCc1ccc(-n2cncn2)nc1)n1ccnc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> CC(C)C(=O)NCc1ccc(-n2cncn2)nc1 </SMILES> | {"source_smiles": "CC(C(=O)NCc1ccc(-n2cncn2)nc1)n1ccnc1", "properties": {"plogp": {"source": -0.97, "target": 0.09, "change": 1.06}, "qed": {"source": 0.75, "target": 0.87, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.54, "target": 0.81, "change": 0.27}, "mutagenicity": {... | bbbp+plogp+qed | CC(C(=O)NCc1ccc(-n2cncn2)nc1)n1ccnc1 | CC(C)C(=O)NCc1ccc(-n2cncn2)nc1 | {
"plogp": {
"source": -0.97,
"target": 0.09,
"change": 1.06
},
"qed": {
"source": 0.75,
"target": 0.87,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.54,
"target": 0.81,
"change": 0.27
},
"mutagenicity": {
... | 5 | train | seen | CC(C)C(=O)NCc1ccc(-n2cncn2)nc1 | bbbp+plogp+qed |
mumoinstruct:train:5e83404b7482a329 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(CO)NC1=NS(=O)(=O)c2cc(Cl)ccc2N1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> CCCNC1=NS(=O)(=O)c2cc(Cl)ccc2N1 </SMILES> | {"source_smiles": "CC(CO)NC1=NS(=O)(=O)c2cc(Cl)ccc2N1", "properties": {"plogp": {"source": -1.27, "target": 0.13, "change": 1.4}, "qed": {"source": 0.75, "target": 0.86, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.23, "target": 0.64, "change": 0.41}, "mutagenicity": {"so... | bbbp+plogp+qed | CC(CO)NC1=NS(=O)(=O)c2cc(Cl)ccc2N1 | CCCNC1=NS(=O)(=O)c2cc(Cl)ccc2N1 | {
"plogp": {
"source": -1.27,
"target": 0.13,
"change": 1.4
},
"qed": {
"source": 0.75,
"target": 0.86,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.23,
"target": 0.64,
"change": 0.41
},
"mutagenicity": {
... | 1 | train | seen | CCCNC1=NS(=O)(=O)c2cc(Cl)ccc2N1 | bbbp+plogp+qed |
mumoinstruct:train:e3483077a6c3c1b4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC[NH+]1CCC(NC(=O)N2CCCC2C[NH+]2CCCC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> CCC[NH+]1CCC(NC(=O)N2CCCCC2C(C)C)CC1 </SMILES> | {"source_smiles": "CCC[NH+]1CCC(NC(=O)N2CCCC2C[NH+]2CCCC2)CC1", "properties": {"plogp": {"source": -4.67, "target": -1.75, "change": 2.92}, "qed": {"source": 0.61, "target": 0.81, "change": 0.2}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.27, "target": 0.77, "change": 0.5}, "mutageni... | bbbp+plogp+qed | CCC[NH+]1CCC(NC(=O)N2CCCC2C[NH+]2CCCC2)CC1 | CCC[NH+]1CCC(NC(=O)N2CCCCC2C(C)C)CC1 | {
"plogp": {
"source": -4.67,
"target": -1.75,
"change": 2.92
},
"qed": {
"source": 0.61,
"target": 0.81,
"change": 0.2
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.27,
"target": 0.77,
"change": 0.5
},
"mutagenicity"... | 4 | train | seen | CCC[NH+]1CCC(NC(=O)N2CCCCC2C(C)C)CC1 | bbbp+plogp+qed |
mumoinstruct:train:2a60f8216165b6b6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=S(=O)(Nc1ccc(F)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> O=S(=O)(Nc1ccc(F)cc1)c1ccc(F)cc1 </SMILES> | {"source_smiles": "O=S(=O)(Nc1ccc(F)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1", "properties": {"plogp": {"source": 0.98, "target": 2.25, "change": 1.27}, "qed": {"source": 0.82, "target": 0.93, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.44, "target": 0.75, "change": 0.31}, "mutag... | bbbp+plogp+qed | O=S(=O)(Nc1ccc(F)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 | O=S(=O)(Nc1ccc(F)cc1)c1ccc(F)cc1 | {
"plogp": {
"source": 0.98,
"target": 2.25,
"change": 1.27
},
"qed": {
"source": 0.82,
"target": 0.93,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.44,
"target": 0.75,
"change": 0.31
},
"mutagenicity": {
... | 1 | train | seen | O=S(=O)(Nc1ccc(F)cc1)c1ccc(F)cc1 | bbbp+plogp+qed |
mumoinstruct:train:1fc0462989f1ebd0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1OCCC1C(=O)NCC[NH3+] </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain... | <SMILES> CCCCOCCNC(=O)C1CCOC1C </SMILES> | {"source_smiles": "CC1OCCC1C(=O)NCC[NH3+]", "properties": {"plogp": {"source": -4.01, "target": -0.77, "change": 3.24}, "qed": {"source": 0.56, "target": 0.67, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.71, "target": 0.99, "change": 0.28}, "mutagenicity": {"source": 0.3... | bbbp+plogp+qed | CC1OCCC1C(=O)NCC[NH3+] | CCCCOCCNC(=O)C1CCOC1C | {
"plogp": {
"source": -4.01,
"target": -0.77,
"change": 3.24
},
"qed": {
"source": 0.56,
"target": 0.67,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.71,
"target": 0.99,
"change": 0.28
},
"mutagenicity": {
... | 1 | train | seen | CCCCOCCNC(=O)C1CCOC1C | bbbp+plogp+qed |
mumoinstruct:train:252316fcefa0bec3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC1(C)CC(NC(=O)NCc2ccc(C[NH+](C)C)cc2)C1(C)C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> COC1(C)CC(NC(=O)NCc2ccc(C(C)(C)C)cc2)C1(C)C </SMILES> | {"source_smiles": "COC1(C)CC(NC(=O)NCc2ccc(C[NH+](C)C)cc2)C1(C)C", "properties": {"plogp": {"source": -2.01, "target": 0.87, "change": 2.88}, "qed": {"source": 0.74, "target": 0.88, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.76, "target": 0.98, "change": 0.22}, "mutagen... | bbbp+plogp+qed | COC1(C)CC(NC(=O)NCc2ccc(C[NH+](C)C)cc2)C1(C)C | COC1(C)CC(NC(=O)NCc2ccc(C(C)(C)C)cc2)C1(C)C | {
"plogp": {
"source": -2.01,
"target": 0.87,
"change": 2.88
},
"qed": {
"source": 0.74,
"target": 0.88,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.76,
"target": 0.98,
"change": 0.22
},
"mutagenicity": {
... | 0 | train | seen | COC1(C)CC(NC(=O)NCc2ccc(C(C)(C)C)cc2)C1(C)C | bbbp+plogp+qed |
mumoinstruct:train:b6261fb7d6d663ca | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(CNC(=O)NC(c1ccc(F)cc1)C1CCCO1)C[NH+]1CCCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> O=C(NCC1CCCO1)NC(c1ccc(F)cc1)C1CCCO1 </SMILES> | {"source_smiles": "CC(CNC(=O)NC(c1ccc(F)cc1)C1CCCO1)C[NH+]1CCCC1", "properties": {"plogp": {"source": -2.05, "target": -0.01, "change": 2.04}, "qed": {"source": 0.69, "target": 0.88, "change": 0.19}, "drd2": {"source": 0.04, "target": 0.01, "change": -0.03}, "bbbp": {"source": 0.47, "target": 0.97, "change": 0.5}, "mut... | bbbp+plogp+qed | CC(CNC(=O)NC(c1ccc(F)cc1)C1CCCO1)C[NH+]1CCCC1 | O=C(NCC1CCCO1)NC(c1ccc(F)cc1)C1CCCO1 | {
"plogp": {
"source": -2.05,
"target": -0.01,
"change": 2.04
},
"qed": {
"source": 0.69,
"target": 0.88,
"change": 0.19
},
"drd2": {
"source": 0.04,
"target": 0.01,
"change": -0.03
},
"bbbp": {
"source": 0.47,
"target": 0.97,
"change": 0.5
},
"mutagenic... | 0 | train | seen | O=C(NCC1CCCO1)NC(c1ccc(F)cc1)C1CCCO1 | bbbp+plogp+qed |
mumoinstruct:train:3a5d08fb3180369e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2C)C4O5 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalize... | <SMILES> CN1CCC23c4c5ccc(O)c4OC2c2c(c4ccccc4n2C)CC3(O)C1C5 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2C)C4O5", "properties": {"plogp": {"source": -28.97, "target": -26.54, "change": 2.43}, "qed": {"source": 0.27, "target": 0.62, "change": 0.35}, "drd2": {"source": 0.04, "target": 0.88, "change": 0.84}, "bbbp": {"source": 0.55, ... | bbbp+plogp+qed | CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2C)C4O5 | CN1CCC23c4c5ccc(O)c4OC2c2c(c4ccccc4n2C)CC3(O)C1C5 | {
"plogp": {
"source": -28.97,
"target": -26.54,
"change": 2.43
},
"qed": {
"source": 0.27,
"target": 0.62,
"change": 0.35
},
"drd2": {
"source": 0.04,
"target": 0.88,
"change": 0.84
},
"bbbp": {
"source": 0.55,
"target": 0.98,
"change": 0.43
},
"mutagen... | 4 | train | seen | CN1CCC23c4c5ccc(O)c4OC2c2c(c4ccccc4n2C)CC3(O)C1C5 | bbbp+plogp+qed |
mumoinstruct:train:5b20ee00a731f702 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NCCC(=O)O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C </SMILES> | {"source_smiles": "Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NCCC(=O)O", "properties": {"plogp": {"source": -0.78, "target": 0.32, "change": 1.1}, "qed": {"source": 0.52, "target": 0.9, "change": 0.38}, "drd2": {"source": 0.03, "target": 0.24, "change": 0.21}, "bbbp": {"source": 0.32, "target": 0.82, "change": 0.5}, ... | bbbp+plogp+qed | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NCCC(=O)O | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C | {
"plogp": {
"source": -0.78,
"target": 0.32,
"change": 1.1
},
"qed": {
"source": 0.52,
"target": 0.9,
"change": 0.38
},
"drd2": {
"source": 0.03,
"target": 0.24,
"change": 0.21
},
"bbbp": {
"source": 0.32,
"target": 0.82,
"change": 0.5
},
"mutagenicity"... | 1 | train | seen | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C | bbbp+plogp+qed |
mumoinstruct:train:c794331c63d2d8e9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(NC(=O)NCC1CC[NH+](C)CC1)c1cccc(-n2ccnc2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CC(NC(=O)N(C)C1CC1)c1cccc(-n2ccnc2)c1 </SMILES> | {"source_smiles": "CC(NC(=O)NCC1CC[NH+](C)CC1)c1cccc(-n2ccnc2)c1", "properties": {"plogp": {"source": -1.62, "target": 0.69, "change": 2.31}, "qed": {"source": 0.76, "target": 0.94, "change": 0.18}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.54, "target": 0.97, "change": 0.43}, "muta... | bbbp+plogp+qed | CC(NC(=O)NCC1CC[NH+](C)CC1)c1cccc(-n2ccnc2)c1 | CC(NC(=O)N(C)C1CC1)c1cccc(-n2ccnc2)c1 | {
"plogp": {
"source": -1.62,
"target": 0.69,
"change": 2.31
},
"qed": {
"source": 0.76,
"target": 0.94,
"change": 0.18
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.54,
"target": 0.97,
"change": 0.43
},
"mutagenicity... | 4 | train | seen | CC(NC(=O)N(C)C1CC1)c1cccc(-n2ccnc2)c1 | bbbp+plogp+qed |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.