Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
NCc1ccc(-c2ccc(F)cc2)nc1
InChiKey
JISNHEADXUWWRB-UHFFFAOYSA-N
Route Content Hash
be9448c92e1f0355a2e779cd0bac23e2f326161e68892c6216801552db1f43ba
Route Signature
508bb87d4fe2ea24cfe9eea4359680a505008a41294b905887da9686c39f3f15
Synthesis route with 2 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzpj008019dd3vbsbfad",
"signature": "508bb87d4fe2ea24cfe9eea4359680a505008a41294b905887da9686c39f3f15",
"contentHash": "be9448c92e1f0355a2e779cd0bac23e2f326161e68892c6216801552db1f43ba",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0cpz0050a8ddk99cx9w2",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-08773",
"moleculeId": "i1tebk6kpdx8ol7wwcimtyme",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "i1tebk6kpdx8ol7wwcimtyme",
"inchikey": "JISNHEADXUWWRB-UHFFFAOYSA-N",
"smiles": "NCc1ccc(-c2ccc(F)cc2)nc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzpj008119ddp1aknuyi",
"routeId": "cmisbzzpj008019dd3vbsbfad",
"moleculeId": "i1tebk6kpdx8ol7wwcimtyme",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050107388A1;0266;250483\",\"rsmi\":\"O=[C:2]([NH2:1])[c:3]1[cH:4][cH:5][c:6](-[c:7]2[cH:8][cH:9][c:10]([F:11])[cH:12][cH:13]2)[n:14][cH:15]1>C1COCCO1.CC(=O)O.B.[Na+]>[NH2:1][CH2:2][c:3]1[cH:4][cH:5][c:6](-[c:7]2[cH:8][cH:9][c:10]([F:11])[cH:12][cH:13]2)[n:14][cH:15]1\"}",
"molecule": {
"id": "i1tebk6kpdx8ol7wwcimtyme",
"inchikey": "JISNHEADXUWWRB-UHFFFAOYSA-N",
"smiles": "NCc1ccc(-c2ccc(F)cc2)nc1"
},
"children": [
{
"id": "cmisbzzpk008219ddak7vx71g",
"routeId": "cmisbzzpj008019dd3vbsbfad",
"moleculeId": "zxv5ifbitd8mzituv0naiqd8",
"parentId": "cmisbzzpj008119ddp1aknuyi",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050107388A1;0265;250482\",\"rsmi\":\"Cl[c:7]1[n:6][cH:5][c:4]([C:2]([NH2:1])=[O:3])[cH:16][cH:15]1.OB(O)[c:8]1[cH:9][cH:10][c:11]([F:12])[cH:13][cH:14]1>CCO.Cc1ccccc1.O=C(O)O.[Na+].[Na+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[NH2:1][C:2](=[O:3])[c:4]1[cH:5][n:6][c:7](-[c:8]2[cH:9][cH:10][c:11]([F:12])[cH:13][cH:14]2)[cH:15][cH:16]1\"}",
"molecule": {
"id": "zxv5ifbitd8mzituv0naiqd8",
"inchikey": "LDEIMLGYHAIHSX-UHFFFAOYSA-N",
"smiles": "NC(=O)c1ccc(-c2ccc(F)cc2)nc1"
},
"children": [
{
"id": "cmisbzzpk008319ddpi1nttsh",
"routeId": "cmisbzzpj008019dd3vbsbfad",
"moleculeId": "bcpa18993ibkm8jnmxkr9pmo",
"parentId": "cmisbzzpk008219ddak7vx71g",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "bcpa18993ibkm8jnmxkr9pmo",
"inchikey": "ZIJAZUBWHAZHPL-UHFFFAOYSA-N",
"smiles": "NC(=O)c1ccc(Cl)nc1"
},
"children": []
},
{
"id": "cmisbzzpk008419ddk89guqit",
"routeId": "cmisbzzpj008019dd3vbsbfad",
"moleculeId": "nzvrkri3jr4co61dzdsds2jd",
"parentId": "cmisbzzpk008219ddak7vx71g",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "nzvrkri3jr4co61dzdsds2jd",
"inchikey": "LBUNNMJLXWQQBY-UHFFFAOYSA-N",
"smiles": "OB(O)c1ccc(F)cc1"
},
"children": []
}
]
}
]
}
}