Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3)cc2c1
InChiKey
YAPRAFFKTMYUBP-UHFFFAOYSA-N
Route Content Hash
7f6efb7671464f2830225e40ee67088349076c1bd12543019568c8a7c14d0ff1
Route Signature
3cfdce4fe2009e9866986fa6c648ca1665a8c9f98065d829ce587ee9a35894f6
Synthesis route with 3 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzwc00wm19ddpvd07xbx",
"signature": "3cfdce4fe2009e9866986fa6c648ca1665a8c9f98065d829ce587ee9a35894f6",
"contentHash": "7f6efb7671464f2830225e40ee67088349076c1bd12543019568c8a7c14d0ff1",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0cuh00koa8ddb6jhf708",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-02974",
"moleculeId": "tsf9is7qldkgjemv6abh4xe8",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "tsf9is7qldkgjemv6abh4xe8",
"inchikey": "YAPRAFFKTMYUBP-UHFFFAOYSA-N",
"smiles": "Cc1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3)cc2c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisbzzwc00wn19dd57azb2kd",
"routeId": "cmisbzzwc00wm19ddpvd07xbx",
"moleculeId": "tsf9is7qldkgjemv6abh4xe8",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120270203A1;0456;1288597\",\"rsmi\":\"[CH3:1][c:2]1[cH:3][c:4]([N+:5](=[O:6])[O-:7])[c:8]([NH2:9])[c:18]([C:17]#[C:10][c:11]2[cH:12][cH:13][cH:14][cH:15][cH:16]2)[cH:19]1>C1CCOC1.CC(C)(C)O.CN1CCCC1=O.O.[K+]>[CH3:1][c:2]1[cH:3][c:4]([N+:5](=[O:6])[O-:7])[c:8]2[nH:9][c:10](-[c:11]3[cH:12][cH:13][cH:14][cH:15][cH:16]3)[cH:17][c:18]2[cH:19]1\"}",
"molecule": {
"id": "tsf9is7qldkgjemv6abh4xe8",
"inchikey": "YAPRAFFKTMYUBP-UHFFFAOYSA-N",
"smiles": "Cc1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3)cc2c1"
},
"children": [
{
"id": "cmisbzzwc00wo19dd8i6o8j5n",
"routeId": "cmisbzzwc00wm19ddpvd07xbx",
"moleculeId": "po0ht3zqlkl9g90os8esxeib",
"parentId": "cmisbzzwc00wn19dd57azb2kd",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120270203A1;0454;1288596\",\"rsmi\":\"I[c:10]1[c:8]([NH2:9])[c:4]([N+:5](=[O:6])[O-:7])[cH:3][c:2]([CH3:1])[cH:19]1.[CH:11]#[C:12][c:13]1[cH:14][cH:15][cH:16][cH:17][cH:18]1>C1CCOC1.CCN(CC)CC.O.I>[CH3:1][c:2]1[cH:3][c:4]([N+:5](=[O:6])[O-:7])[c:8]([NH2:9])[c:10]([C:11]#[C:12][c:13]2[cH:14][cH:15][cH:16][cH:17][cH:18]2)[cH:19]1\"}",
"molecule": {
"id": "po0ht3zqlkl9g90os8esxeib",
"inchikey": "ZYTFBMZBUDCUSP-UHFFFAOYSA-N",
"smiles": "Cc1cc(C#Cc2ccccc2)c(N)c([N+](=O)[O-])c1"
},
"children": [
{
"id": "cmisbzzwc00wp19dd6zhpklg0",
"routeId": "cmisbzzwc00wm19ddpvd07xbx",
"moleculeId": "wcz98lq2yc09vmcmu7c02nvb",
"parentId": "cmisbzzwc00wo19dd8i6o8j5n",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "wcz98lq2yc09vmcmu7c02nvb",
"inchikey": "UEXCJVNBTNXOEH-UHFFFAOYSA-N",
"smiles": "C#Cc1ccccc1"
},
"children": []
},
{
"id": "cmisbzzwc00wq19ddq1lck3sb",
"routeId": "cmisbzzwc00wm19ddpvd07xbx",
"moleculeId": "lko8ohsueu0dgag5ejzy6nmf",
"parentId": "cmisbzzwc00wo19dd8i6o8j5n",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120270203A1;0452;1288595\",\"rsmi\":\"I[I:5].[CH3:1][c:2]1[cH:3][cH:4][c:6]([NH2:7])[c:8]([N+:9](=[O:10])[O-:11])[cH:12]1>CCO.O=[N+]([O-])O.[Ag+]>[CH3:1][c:2]1[cH:3][c:4]([I:5])[c:6]([NH2:7])[c:8]([N+:9](=[O:10])[O-:11])[cH:12]1\"}",
"molecule": {
"id": "lko8ohsueu0dgag5ejzy6nmf",
"inchikey": "MCALXGRQNXDTPI-UHFFFAOYSA-N",
"smiles": "Cc1cc(I)c(N)c([N+](=O)[O-])c1"
},
"children": [
{
"id": "cmisbzzwd00wr19ddgp9fd7ok",
"routeId": "cmisbzzwc00wm19ddpvd07xbx",
"moleculeId": "j7w76caep342f8x1e08mh5z4",
"parentId": "cmisbzzwc00wq19ddq1lck3sb",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "j7w76caep342f8x1e08mh5z4",
"inchikey": "DLURHXYXQYMPLT-UHFFFAOYSA-N",
"smiles": "Cc1ccc(N)c([N+](=O)[O-])c1"
},
"children": []
},
{
"id": "cmisbzzwd00ws19ddbz2zxdw9",
"routeId": "cmisbzzwc00wm19ddpvd07xbx",
"moleculeId": "jgr163woggqzrdt1u6h8sx60",
"parentId": "cmisbzzwc00wq19ddq1lck3sb",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "jgr163woggqzrdt1u6h8sx60",
"inchikey": "PNDPGZBMCMUPRI-UHFFFAOYSA-N",
"smiles": "II"
},
"children": []
}
]
}
]
}
]
}
}