Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(/C=N/O)Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1
InChiKey
WBHSOWSEEQCKQV-DNTJNYDQSA-N
Route Content Hash
8914bcc01fe7eddd884e1922992742413c9253643c5c15ee2e5bb42050df673d
Route Signature
e3c78f22cbb5fdfc869380b518fec0e2078fd9ce5a62cd381e2a2fe65d722725
Synthesis route with 4 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0aco01or7qddwjfkc0gd",
"signature": "e3c78f22cbb5fdfc869380b518fec0e2078fd9ce5a62cd381e2a2fe65d722725",
"contentHash": "8914bcc01fe7eddd884e1922992742413c9253643c5c15ee2e5bb42050df673d",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0aco01oq7qdd161feiao",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-03842",
"moleculeId": "y92gawegjse14epmt785z0ha",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "y92gawegjse14epmt785z0ha",
"inchikey": "WBHSOWSEEQCKQV-DNTJNYDQSA-N",
"smiles": "CC(/C=N/O)Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0acp01os7qddyo8otaec",
"routeId": "cmisc0aco01or7qddwjfkc0gd",
"moleculeId": "y92gawegjse14epmt785z0ha",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150094474A1;0244;1673121\",\"rsmi\":\"O=[CH:3][CH:2]([CH3:1])[O:6][c:7]1[cH:8][cH:9][c:10]([O:11][c:12]2[n:13][cH:14][c:15]([C:16]([F:17])([F:18])[F:19])[cH:20][cH:21]2)[cH:22][cH:23]1.[NH2:4][OH:5]>CCO.Cl.O=C(O)O.[Na+].[Na+]>[CH3:1][CH:2](/[CH:3]=[N:4]/[OH:5])[O:6][c:7]1[cH:8][cH:9][c:10]([O:11][c:12]2[n:13][cH:14][c:15]([C:16]([F:17])([F:18])[F:19])[cH:20][cH:21]2)[cH:22][cH:23]1\"}",
"molecule": {
"id": "y92gawegjse14epmt785z0ha",
"inchikey": "WBHSOWSEEQCKQV-DNTJNYDQSA-N",
"smiles": "CC(/C=N/O)Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1"
},
"children": [
{
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"parentId": "cmisc0acp01os7qddyo8otaec",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150094474A1;0238;1673119\",\"rsmi\":\"[CH3:1][CH:2]([CH2:3][OH:4])[O:5][c:6]1[cH:7][cH:8][c:9]([O:10][c:11]2[n:12][cH:13][c:14]([C:15]([F:16])([F:17])[F:18])[cH:19][cH:20]2)[cH:21][cH:22]1>CC(=O)OI1(OC(C)=O)(OC(C)=O)OC(=O)c2ccccc21.ClCCl>[CH3:1][CH:2]([CH:3]=[O:4])[O:5][c:6]1[cH:7][cH:8][c:9]([O:10][c:11]2[n:12][cH:13][c:14]([C:15]([F:16])([F:17])[F:18])[cH:19][cH:20]2)[cH:21][cH:22]1\"}",
"molecule": {
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"inchikey": "ZOUMJCBAXXBURT-UHFFFAOYSA-N",
"smiles": "CC(C=O)Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1"
},
"children": [
{
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"moleculeId": "n0tx9rx4v0p9y80j1pasd986",
"parentId": "cmisc0acp01ot7qdd5277anap",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150094474A1;0235;1673118\",\"rsmi\":\"CCO[C:3]([CH:2]([CH3:1])[O:5][c:6]1[cH:7][cH:8][c:9]([O:10][c:11]2[n:12][cH:13][c:14]([C:15]([F:16])([F:17])[F:18])[cH:19][cH:20]2)[cH:21][cH:22]1)=[O:4]>C1CCOC1.[Al+3].[HH].[HH].[HH].[HH].[Li+]>[CH3:1][CH:2]([CH2:3][OH:4])[O:5][c:6]1[cH:7][cH:8][c:9]([O:10][c:11]2[n:12][cH:13][c:14]([C:15]([F:16])([F:17])[F:18])[cH:19][cH:20]2)[cH:21][cH:22]1\"}",
"molecule": {
"id": "n0tx9rx4v0p9y80j1pasd986",
"inchikey": "MQRQRLKVIFYMFI-UHFFFAOYSA-N",
"smiles": "CC(CO)Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1"
},
"children": [
{
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"parentId": "cmisc0acp01ov7qddhy5shtf8",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150094474A1;0232;1673117\",\"rsmi\":\"Br[CH:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[CH3:7].[OH:8][c:9]1[cH:10][cH:11][c:12]([O:13][c:14]2[n:15][cH:16][c:17]([C:18]([F:19])([F:20])[F:21])[cH:22][cH:23]2)[cH:24][cH:25]1>CC#N.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]([CH3:7])[O:8][c:9]1[cH:10][cH:11][c:12]([O:13][c:14]2[n:15][cH:16][c:17]([C:18]([F:19])([F:20])[F:21])[cH:22][cH:23]2)[cH:24][cH:25]1\"}",
"molecule": {
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"inchikey": "HAOQBZWAEQYLKW-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(C)Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1"
},
"children": [
{
"id": "cmisc0acp01ox7qddapzzmqdd",
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"moleculeId": "s6i5fenwi4cd9da46zxn0n99",
"parentId": "cmisc0acp01ow7qddanbhfyxz",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "s6i5fenwi4cd9da46zxn0n99",
"inchikey": "ARFLASKVLJTEJD-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(C)Br"
},
"children": []
},
{
"id": "cmisc0acp01oy7qddd0np0bfy",
"routeId": "cmisc0aco01or7qddwjfkc0gd",
"moleculeId": "ixnmodhy0k05ll2e0woxpg7w",
"parentId": "cmisc0acp01ow7qddanbhfyxz",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ixnmodhy0k05ll2e0woxpg7w",
"inchikey": "LXXDBPUREVMTMI-UHFFFAOYSA-N",
"smiles": "Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1"
},
"children": []
}
]
}
]
}
]
},
{
"id": "cmisc0acp01ou7qdddfgqos4z",
"routeId": "cmisc0aco01or7qddwjfkc0gd",
"moleculeId": "b3s0omgftr7h7fhmhw87veqp",
"parentId": "cmisc0acp01os7qddyo8otaec",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "b3s0omgftr7h7fhmhw87veqp",
"inchikey": "AVXURJPOCDRRFD-UHFFFAOYSA-N",
"smiles": "NO"
},
"children": []
}
]
}
}