Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN(C)C(=O)c1ccc(NC(=O)Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1F
InChiKey
ZVMKULPPCVDTMX-UHFFFAOYSA-N
Route Signature
a8b7db5c5300f1c356e3f0f73b363280918457f337d8e223545c1ae7f8ac69f2
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_98f455a823b19d8080d43c78",
"signature": "a8b7db5c5300f1c356e3f0f73b363280918457f337d8e223545c1ae7f8ac69f2",
"contentHash": "7cfbaeb5a902cb1e1b0e25910caae3db49c85b0f2ebe021785117ad8f0479997",
"length": 4,
"isConvergent": false
},
"target": {
"id": "sa_a89e6fc7d6e8e2629e593512",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-06404",
"moleculeId": "sa_98c54b842bef255ca42255f8",
"smiles": "CN(C)C(=O)c1ccc(NC(=O)Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1F",
"routeLength": 4,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_98c54b842bef255ca42255f8",
"inchikey": "ZVMKULPPCVDTMX-UHFFFAOYSA-N",
"smiles": "CN(C)C(=O)c1ccc(NC(=O)Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1F"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "7995",
"routeId": "sa_98f455a823b19d8080d43c78",
"moleculeId": "sa_98c54b842bef255ca42255f8",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_98c54b842bef255ca42255f8",
"inchikey": "ZVMKULPPCVDTMX-UHFFFAOYSA-N",
"smiles": "CN(C)C(=O)c1ccc(NC(=O)Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1F"
},
"smiles": "CN(C)C(=O)c1ccc(NC(=O)Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1F",
"reactionStepId": "sa_8a221a41fa94e186abc3c1ca",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150011547A1;0214;1636313\",\"rsmi\":\"Br[c:18]1[cH:17][cH:16][c:15]([NH:14][C:12]([NH:11][c:10]2[cH:9][c:7]([F:8])[c:6]([C:4]([N:2]([CH3:1])[CH3:3])=[O:5])[cH:31][cH:30]2)=[O:13])[cH:29][cH:28]1.CC1(C)OB([B:19]2[O:20][C:21]([CH3:22])([CH3:23])[C:24]([CH3:25])([CH3:26])[O:27]2)OC1(C)C>C1COCCO1.CC(=O)O.CO.ClC(Cl)Cl.ClCCl.[K+]>[CH3:1][N:2]([CH3:3])[C:4](=[O:5])[c:6]1[c:7]([F:8])[cH:9][c:10]([NH:11][C:12](=[O:13])[NH:14][c:15]2[cH:16][cH:17][c:18]([B:19]3[O:20][C:21]([CH3:22])([CH3:23])[C:24]([CH3:25])([CH3:26])[O:27]3)[cH:28][cH:29]2)[cH:30][cH:31]1\"},\"mapped_reaction_smiles\":\"Br[c:18]1[cH:17][cH:16][c:15]([NH:14][C:12]([NH:11][c:10]2[cH:9][c:7]([F:8])[c:6]([C:4]([N:2]([CH3:1])[CH3:3])=[O:5])[cH:31][cH:30]2)=[O:13])[cH:29][cH:28]1.CC1(C)OB([B:19]2[O:20][C:21]([CH3:22])([CH3:23])[C:24]([CH3:25])([CH3:26])[O:27]2)OC1(C)C>C1COCCO1.CC(=O)O.CO.ClC(Cl)Cl.ClCCl.[K+]>[CH3:1][N:2]([CH3:3])[C:4](=[O:5])[c:6]1[c:7]([F:8])[cH:9][c:10]([NH:11][C:12](=[O:13])[NH:14][c:15]2[cH:16][cH:17][c:18]([B:19]3[O:20][C:21]([CH3:22])([CH3:23])[C:24]([CH3:25])([CH3:26])[O:27]3)[cH:28][cH:29]2)[cH:30][cH:31]1\"}",
"reactionStep": {
"id": "sa_8a221a41fa94e186abc3c1ca",
"reactionHash": "c1e5e9803ae153fcfa98a9cc87fceae9e98283675c2351e792e70d374f76f872"
},
"children": [
{
"id": "7996",
"routeId": "sa_98f455a823b19d8080d43c78",
"moleculeId": "sa_e6c301388ac142801d4af5a2",
"parentId": "7995",
"isLeaf": true,
"molecule": {
"id": "sa_e6c301388ac142801d4af5a2",
"inchikey": "IPWKHHSGDUIRAH-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C"
},
"smiles": "CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7997",
"routeId": "sa_98f455a823b19d8080d43c78",
"moleculeId": "sa_d5ebc36c48271cfacb69bbe4",
"parentId": "7995",
"isLeaf": false,
"molecule": {
"id": "sa_d5ebc36c48271cfacb69bbe4",
"inchikey": "VUXBXZBMNKWRKH-UHFFFAOYSA-N",
"smiles": "CN(C)C(=O)c1ccc(NC(=O)Nc2ccc(Br)cc2)cc1F"
},
"smiles": "CN(C)C(=O)c1ccc(NC(=O)Nc2ccc(Br)cc2)cc1F",
"reactionStepId": "sa_c11e6f8f0efbaa6298ad8be7",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150011547A1;0212;1636312\",\"rsmi\":\"[C:12](=[O:13])=[N:14][c:15]1[cH:16][cH:17][c:18]([Br:19])[cH:20][cH:21]1.[CH3:1][N:2]([CH3:3])[C:4](=[O:5])[c:6]1[c:7]([F:8])[cH:9][c:10]([NH2:11])[cH:22][cH:23]1>ClCCl>[CH3:1][N:2]([CH3:3])[C:4](=[O:5])[c:6]1[c:7]([F:8])[cH:9][c:10]([NH:11][C:12](=[O:13])[NH:14][c:15]2[cH:16][cH:17][c:18]([Br:19])[cH:20][cH:21]2)[cH:22][cH:23]1\"},\"mapped_reaction_smiles\":\"[C:12](=[O:13])=[N:14][c:15]1[cH:16][cH:17][c:18]([Br:19])[cH:20][cH:21]1.[CH3:1][N:2]([CH3:3])[C:4](=[O:5])[c:6]1[c:7]([F:8])[cH:9][c:10]([NH2:11])[cH:22][cH:23]1>ClCCl>[CH3:1][N:2]([CH3:3])[C:4](=[O:5])[c:6]1[c:7]([F:8])[cH:9][c:10]([NH:11][C:12](=[O:13])[NH:14][c:15]2[cH:16][cH:17][c:18]([Br:19])[cH:20][cH:21]2)[cH:22][cH:23]1\"}",
"reactionStep": {
"id": "sa_c11e6f8f0efbaa6298ad8be7",
"reactionHash": "fc0031e67a40d21721bb64086443eb92bedb87d0d7f546cf68185b52a21ceda1"
},
"children": [
{
"id": "7998",
"routeId": "sa_98f455a823b19d8080d43c78",
"moleculeId": "sa_e2930149c3fef95fd309cd61",
"parentId": "7997",
"isLeaf": true,
"molecule": {
"id": "sa_e2930149c3fef95fd309cd61",
"inchikey": "CZQIJQFTRGDODI-UHFFFAOYSA-N",
"smiles": "O=C=Nc1ccc(Br)cc1"
},
"smiles": "O=C=Nc1ccc(Br)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7999",
"routeId": "sa_98f455a823b19d8080d43c78",
"moleculeId": "sa_1ff1b008104e6f3b269a3cab",
"parentId": "7997",
"isLeaf": false,
"molecule": {
"id": "sa_1ff1b008104e6f3b269a3cab",
"inchikey": "YGAFUPNFKVHPOM-UHFFFAOYSA-N",
"smiles": "CN(C)C(=O)c1ccc(N)cc1F"
},
"smiles": "CN(C)C(=O)c1ccc(N)cc1F",
"reactionStepId": "sa_527325d1407d8b96a1e204df",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150011547A1;0210;1636311\",\"rsmi\":\"O=[N+:11]([O-])[c:10]1[cH:9][c:7]([F:8])[c:6]([C:4]([N:2]([CH3:1])[CH3:3])=[O:5])[cH:13][cH:12]1>CCO.Cl[Sn]Cl.O.O>[CH3:1][N:2]([CH3:3])[C:4](=[O:5])[c:6]1[c:7]([F:8])[cH:9][c:10]([NH2:11])[cH:12][cH:13]1\"},\"mapped_reaction_smiles\":\"O=[N+:11]([O-])[c:10]1[cH:9][c:7]([F:8])[c:6]([C:4]([N:2]([CH3:1])[CH3:3])=[O:5])[cH:13][cH:12]1>CCO.Cl[Sn]Cl.O.O>[CH3:1][N:2]([CH3:3])[C:4](=[O:5])[c:6]1[c:7]([F:8])[cH:9][c:10]([NH2:11])[cH:12][cH:13]1\"}",
"reactionStep": {
"id": "sa_527325d1407d8b96a1e204df",
"reactionHash": "3633c27e5c0ee2da86b329fbbd4752363d9f2d50bfa4ae786e39fbabfdbd63fc"
},
"children": [
{
"id": "8000",
"routeId": "sa_98f455a823b19d8080d43c78",
"moleculeId": "sa_2903462fdad9105d2b05fb61",
"parentId": "7999",
"isLeaf": false,
"molecule": {
"id": "sa_2903462fdad9105d2b05fb61",
"inchikey": "WEVFQXSTVYAREH-UHFFFAOYSA-N",
"smiles": "CN(C)C(=O)c1ccc([N+](=O)[O-])cc1F"
},
"smiles": "CN(C)C(=O)c1ccc([N+](=O)[O-])cc1F",
"reactionStepId": "sa_6845a889ee207fa40f7136b9",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150011547A1;0208;1636310\",\"rsmi\":\"O[C:4](=[O:5])[c:6]1[c:7]([F:8])[cH:9][c:10]([N+:11](=[O:12])[O-:13])[cH:14][cH:15]1.[CH3:1][NH:2][CH3:3]>CCN=C=NCCCN(C)C.CN(C)C=O.Cl.Cl.On1nnc2ccccc21>[CH3:1][N:2]([CH3:3])[C:4](=[O:5])[c:6]1[c:7]([F:8])[cH:9][c:10]([N+:11](=[O:12])[O-:13])[cH:14][cH:15]1\"},\"mapped_reaction_smiles\":\"O[C:4](=[O:5])[c:6]1[c:7]([F:8])[cH:9][c:10]([N+:11](=[O:12])[O-:13])[cH:14][cH:15]1.[CH3:1][NH:2][CH3:3]>CCN=C=NCCCN(C)C.CN(C)C=O.Cl.Cl.On1nnc2ccccc21>[CH3:1][N:2]([CH3:3])[C:4](=[O:5])[c:6]1[c:7]([F:8])[cH:9][c:10]([N+:11](=[O:12])[O-:13])[cH:14][cH:15]1\"}",
"reactionStep": {
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"reactionHash": "7f8f9be324cba39c7570c4efbdebdb2c51d8dc181b2378bd8115db0e8572ffd6"
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"children": [
{
"id": "8001",
"routeId": "sa_98f455a823b19d8080d43c78",
"moleculeId": "sa_209298fc56e10006a7a1b975",
"parentId": "8000",
"isLeaf": true,
"molecule": {
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"inchikey": "MMWFMFZFCKADEL-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ccc([N+](=O)[O-])cc1F"
},
"smiles": "O=C(O)c1ccc([N+](=O)[O-])cc1F",
"reactionStepId": null,
"template": null,
"metadata": null,
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"children": []
},
{
"id": "8002",
"routeId": "sa_98f455a823b19d8080d43c78",
"moleculeId": "sa_e2676e5c7c9d7a020ed1780e",
"parentId": "8000",
"isLeaf": true,
"molecule": {
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"inchikey": "ROSDSFDQCJNGOL-UHFFFAOYSA-N",
"smiles": "CNC"
},
"smiles": "CNC",
"reactionStepId": null,
"template": null,
"metadata": null,
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"children": []
}
]
}
]
}
]
}
]
}
}