Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN(c1cccc(Cl)n1)c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1
InChiKey
VEZDPCRCNBPAHT-UHFFFAOYSA-N
Route Content Hash
178bde3dc73cf7db9bdaf6c614c42cdd96ef67cc9f9406e563e68bd2af3ec018
Route Signature
b7919810507935b1cfd4bfacccd84a0972c4b9a6a7d45c7fed9168b46b526f4d
Synthesis route with 2 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07in000x5idd0nykrphr",
"signature": "b7919810507935b1cfd4bfacccd84a0972c4b9a6a7d45c7fed9168b46b526f4d",
"contentHash": "178bde3dc73cf7db9bdaf6c614c42cdd96ef67cc9f9406e563e68bd2af3ec018",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisc07in000w5idd6b8drb1j",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-09546",
"moleculeId": "reo8bilv99s5nrh7kgwooxzt",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "reo8bilv99s5nrh7kgwooxzt",
"inchikey": "VEZDPCRCNBPAHT-UHFFFAOYSA-N",
"smiles": "CN(c1cccc(Cl)n1)c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07io000y5iddqxi69l3u",
"routeId": "cmisc07in000x5idd0nykrphr",
"moleculeId": "reo8bilv99s5nrh7kgwooxzt",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090054428A1;0256;671783\",\"rsmi\":\"Cl[c:12]1[n:11][c:10]([N:2]([CH3:1])[c:3]2[n:4][c:5]([Cl:6])[cH:7][cH:8][cH:9]2)[cH:34][cH:33][n:32]1.[NH2:13][c:14]1[cH:15][c:16]([N:17]2[CH2:18][CH2:19][O:20][CH2:21][CH2:22]2)[cH:23][c:24]([N:25]2[CH2:26][CH2:27][O:28][CH2:29][CH2:30]2)[cH:31]1>CC(C)O.Cl.N.O>[CH3:1][N:2]([c:3]1[n:4][c:5]([Cl:6])[cH:7][cH:8][cH:9]1)[c:10]1[n:11][c:12]([NH:13][c:14]2[cH:15][c:16]([N:17]3[CH2:18][CH2:19][O:20][CH2:21][CH2:22]3)[cH:23][c:24]([N:25]3[CH2:26][CH2:27][O:28][CH2:29][CH2:30]3)[cH:31]2)[n:32][cH:33][cH:34]1\"}",
"molecule": {
"id": "reo8bilv99s5nrh7kgwooxzt",
"inchikey": "VEZDPCRCNBPAHT-UHFFFAOYSA-N",
"smiles": "CN(c1cccc(Cl)n1)c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1"
},
"children": [
{
"id": "cmisc07io000z5idd66lwj6mu",
"routeId": "cmisc07in000x5idd0nykrphr",
"moleculeId": "nti1gwl2o6ees0nfb9nih8n7",
"parentId": "cmisc07io000y5iddqxi69l3u",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090054428A1;0258;671784\",\"rsmi\":\"Cl[c:10]1[n:11][c:12]([Cl:13])[n:14][cH:15][cH:16]1.[CH3:1][NH:2][c:3]1[n:4][c:5]([Cl:6])[cH:7][cH:8][cH:9]1>C1CCOC1.CC(=O)O.C[Si](C)(C)N[Si](C)(C)C.[Na+]>[CH3:1][N:2]([c:3]1[n:4][c:5]([Cl:6])[cH:7][cH:8][cH:9]1)[c:10]1[n:11][c:12]([Cl:13])[n:14][cH:15][cH:16]1\"}",
"molecule": {
"id": "nti1gwl2o6ees0nfb9nih8n7",
"inchikey": "MVZLCGMVJGGJLG-UHFFFAOYSA-N",
"smiles": "CN(c1cccc(Cl)n1)c1ccnc(Cl)n1"
},
"children": [
{
"id": "cmisc07io00115iddl1doumkv",
"routeId": "cmisc07in000x5idd0nykrphr",
"moleculeId": "glvs33hykz45iv55vhr0ezq7",
"parentId": "cmisc07io000z5idd66lwj6mu",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "glvs33hykz45iv55vhr0ezq7",
"inchikey": "VPGPNOQDNGMIKA-UHFFFAOYSA-N",
"smiles": "CNc1cccc(Cl)n1"
},
"children": []
},
{
"id": "cmisc07io00125idd1lppntvs",
"routeId": "cmisc07in000x5idd0nykrphr",
"moleculeId": "qjtwukkrny5wal6i480tkaj9",
"parentId": "cmisc07io000z5idd66lwj6mu",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qjtwukkrny5wal6i480tkaj9",
"inchikey": "BTTNYQZNBZNDOR-UHFFFAOYSA-N",
"smiles": "Clc1ccnc(Cl)n1"
},
"children": []
}
]
},
{
"id": "cmisc07io00105iddimbxucti",
"routeId": "cmisc07in000x5idd0nykrphr",
"moleculeId": "c85dyiprlj9eighbh2m316wa",
"parentId": "cmisc07io000y5iddqxi69l3u",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090054428A1;0240;671781\",\"rsmi\":\"O=[N+:1]([O-])[c:2]1[cH:3][c:4]([N:5]2[CH2:6][CH2:7][O:8][CH2:9][CH2:10]2)[cH:11][c:12]([N:13]2[CH2:14][CH2:15][O:16][CH2:17][CH2:18]2)[cH:19]1>CCO.[Pd]>[NH2:1][c:2]1[cH:3][c:4]([N:5]2[CH2:6][CH2:7][O:8][CH2:9][CH2:10]2)[cH:11][c:12]([N:13]2[CH2:14][CH2:15][O:16][CH2:17][CH2:18]2)[cH:19]1\"}",
"molecule": {
"id": "c85dyiprlj9eighbh2m316wa",
"inchikey": "QLSXUOSDNIIPCX-UHFFFAOYSA-N",
"smiles": "Nc1cc(N2CCOCC2)cc(N2CCOCC2)c1"
},
"children": [
{
"id": "cmisc07ip00135iddssv6febv",
"routeId": "cmisc07in000x5idd0nykrphr",
"moleculeId": "q2nk6tca7npz5ycb0qspbz8d",
"parentId": "cmisc07io00105iddimbxucti",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "q2nk6tca7npz5ycb0qspbz8d",
"inchikey": "SPFLKCLJOZBXOF-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1cc(N2CCOCC2)cc(N2CCOCC2)c1"
},
"children": []
}
]
}
]
}
}