Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOc1cc(C)nc(-c2cccc(C)n2)c1
InChiKey
LFVCCQHULPCIBO-UHFFFAOYSA-N
Route Content Hash
0a2be9177ad3ee7a435d1031955384d6b82ce6996b1712bfab71ea29e68b7911
Route Signature
f35246a60c446a2508fcff4f8abea6aee912ea426a771573850777d86a2c27db
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": "cmisc004201p119ddaa7h75oo",
"signature": "f35246a60c446a2508fcff4f8abea6aee912ea426a771573850777d86a2c27db",
"contentHash": "0a2be9177ad3ee7a435d1031955384d6b82ce6996b1712bfab71ea29e68b7911",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0cyp0118a8ddzm6y8yw3",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-02799",
"moleculeId": "jzvjnbdruv4am042h6h8617y",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "jzvjnbdruv4am042h6h8617y",
"inchikey": "LFVCCQHULPCIBO-UHFFFAOYSA-N",
"smiles": "CCOc1cc(C)nc(-c2cccc(C)n2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc004301p219ddkwj8c2tx",
"routeId": "cmisc004201p119ddaa7h75oo",
"moleculeId": "jzvjnbdruv4am042h6h8617y",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05216134;;273038\",\"rsmi\":\"[O-][n+:14]1[c:6](-[c:7]2[n:8][c:9]([CH3:10])[cH:11][cH:12][cH:13]2)[cH:5][c:4]([O:3][CH2:2][CH3:1])[cH:17][c:15]1[CH3:16]>BrP(Br)Br.ClC(Cl)Cl>[CH3:1][CH2:2][O:3][c:4]1[cH:5][c:6](-[c:7]2[n:8][c:9]([CH3:10])[cH:11][cH:12][cH:13]2)[n:14][c:15]([CH3:16])[cH:17]1\"}",
"molecule": {
"id": "jzvjnbdruv4am042h6h8617y",
"inchikey": "LFVCCQHULPCIBO-UHFFFAOYSA-N",
"smiles": "CCOc1cc(C)nc(-c2cccc(C)n2)c1"
},
"children": [
{
"id": "cmisc004301p319dd10m2bxsn",
"routeId": "cmisc004201p119ddaa7h75oo",
"moleculeId": "zjoo67vsozss8vy949tmtv3i",
"parentId": "cmisc004301p219ddkwj8c2tx",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05216134;;273037\",\"rsmi\":\"O=[N+]([O-])[c:4]1[cH:5][c:6]([CH3:7])[n+:8]([O-:9])[c:10](-[c:11]2[n:12][c:13]([CH3:14])[cH:15][cH:16][cH:17]2)[cH:18]1.[CH3:1][CH2:2][OH:3]>CCO.[Na+].[Na]>[CH3:1][CH2:2][O:3][c:4]1[cH:5][c:6]([CH3:7])[n+:8]([O-:9])[c:10](-[c:11]2[n:12][c:13]([CH3:14])[cH:15][cH:16][cH:17]2)[cH:18]1\"}",
"molecule": {
"id": "zjoo67vsozss8vy949tmtv3i",
"inchikey": "UNTAEVDODOLIOM-UHFFFAOYSA-N",
"smiles": "CCOc1cc(C)[n+]([O-])c(-c2cccc(C)n2)c1"
},
"children": [
{
"id": "cmisc004301p419dd4oj3y54f",
"routeId": "cmisc004201p119ddaa7h75oo",
"moleculeId": "i509yw5f6p415a6f7h630qex",
"parentId": "cmisc004301p319dd10m2bxsn",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "i509yw5f6p415a6f7h630qex",
"inchikey": "LFQSCWFLJHTTHZ-UHFFFAOYSA-N",
"smiles": "CCO"
},
"children": []
},
{
"id": "cmisc004301p519dd7py3rm4b",
"routeId": "cmisc004201p119ddaa7h75oo",
"moleculeId": "qli9fv6mji4i4ii9fql3eouy",
"parentId": "cmisc004301p319dd10m2bxsn",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05216134;;273034\",\"rsmi\":\"[CH3:1][c:2]1[cH:3][cH:4][cH:5][c:6](-[c:7]2[cH:8][cH:9][cH:13][c:14]([CH3:15])[n+:16]2[O-:17])[n:18]1.[O-][N+:10](=[O:11])[OH:12]>O=S(=O)(O)O.[Na+].O>[CH3:1][c:2]1[cH:3][cH:4][cH:5][c:6](-[c:7]2[cH:8][c:9]([N+:10](=[O:11])[O-:12])[cH:13][c:14]([CH3:15])[n+:16]2[O-:17])[n:18]1\"}",
"molecule": {
"id": "qli9fv6mji4i4ii9fql3eouy",
"inchikey": "HISIFLSUVIYVCK-UHFFFAOYSA-N",
"smiles": "Cc1cccc(-c2cc([N+](=O)[O-])cc(C)[n+]2[O-])n1"
},
"children": [
{
"id": "cmisc004301p619ddzfbrryge",
"routeId": "cmisc004201p119ddaa7h75oo",
"moleculeId": "uy6p8ug2u82bb43q8sh7w3gr",
"parentId": "cmisc004301p519dd7py3rm4b",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05216134;;273033\",\"rsmi\":\"O=C(O[OH:14])c1cccc(Cl)c1.[CH3:1][c:2]1[cH:3][cH:4][cH:5][c:6](-[c:7]2[cH:8][cH:9][cH:10][c:11]([CH3:12])[n:13]2)[n:15]1>ClC(Cl)Cl.c1ccc(-c2ccccn2)nc1>[CH3:1][c:2]1[cH:3][cH:4][cH:5][c:6](-[c:7]2[cH:8][cH:9][cH:10][c:11]([CH3:12])[n+:13]2[O-:14])[n:15]1\"}",
"molecule": {
"id": "uy6p8ug2u82bb43q8sh7w3gr",
"inchikey": "COWRLPBJJIHRMX-UHFFFAOYSA-N",
"smiles": "Cc1cccc(-c2cccc(C)[n+]2[O-])n1"
},
"children": [
{
"id": "cmisc004401p819ddkcmf8x8n",
"routeId": "cmisc004201p119ddaa7h75oo",
"moleculeId": "ehd9opfyhu408dozc14pcv8x",
"parentId": "cmisc004301p619ddzfbrryge",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ehd9opfyhu408dozc14pcv8x",
"inchikey": "OHJPGUSXUGHOGE-UHFFFAOYSA-N",
"smiles": "Cc1cccc(-c2cccc(C)n2)n1"
},
"children": []
},
{
"id": "cmisc004401p919ddgd4irguw",
"routeId": "cmisc004201p119ddaa7h75oo",
"moleculeId": "zjl0gr3hld2oe06tv2vsuso6",
"parentId": "cmisc004301p619ddzfbrryge",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "zjl0gr3hld2oe06tv2vsuso6",
"inchikey": "NHQDETIJWKXCTC-UHFFFAOYSA-N",
"smiles": "O=C(OO)c1cccc(Cl)c1"
},
"children": []
}
]
},
{
"id": "cmisc004301p719ddwxlzd5a0",
"routeId": "cmisc004201p119ddaa7h75oo",
"moleculeId": "bcsdom55ez96hdb4wx880j7s",
"parentId": "cmisc004301p519dd7py3rm4b",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "bcsdom55ez96hdb4wx880j7s",
"inchikey": "GRYLNZFGIOXLOG-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])O"
},
"children": []
}
]
}
]
}
]
}
}