Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1cc(F)cc2c(OC3CCN(Cc4ccccc4C#N)CC3)cc(C)nc12
InChiKey
CJHSMEXXWOIEIG-UHFFFAOYSA-N
Route Content Hash
e7c934df4d76f2412996c35c638734bf2b99653e17da78f94c2f34a2f254846d
Route Signature
bb9626ea90af1b5a406657e89173d571a5feb2669ed9d2cd4feba59037eb3f3b
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": "cmisc07k200565iddmtimjlnh",
"signature": "bb9626ea90af1b5a406657e89173d571a5feb2669ed9d2cd4feba59037eb3f3b",
"contentHash": "e7c934df4d76f2412996c35c638734bf2b99653e17da78f94c2f34a2f254846d",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisc07k200555iddr7xrvhpc",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-06651",
"moleculeId": "uerg5vs42fprgzhoatx8fhzn",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "uerg5vs42fprgzhoatx8fhzn",
"inchikey": "CJHSMEXXWOIEIG-UHFFFAOYSA-N",
"smiles": "COc1cc(F)cc2c(OC3CCN(Cc4ccccc4C#N)CC3)cc(C)nc12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07k300575iddss8ooghu",
"routeId": "cmisc07k200565iddmtimjlnh",
"moleculeId": "uerg5vs42fprgzhoatx8fhzn",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090023773A1;0360;657559\",\"rsmi\":\"Cl[c:9]1[cH:8][c:6]([CH3:7])[n:5][c:4]2[c:3]([O:2][CH3:1])[cH:30][c:28]([F:29])[cH:27][c:26]21.[OH:10][CH:11]1[CH2:12][CH2:13][N:14]([CH2:15][c:16]2[c:17]([C:18]#[N:19])[cH:20][cH:21][cH:22][cH:23]2)[CH2:24][CH2:25]1>CN(C)C=O.[HH].[Na+]>[CH3:1][O:2][c:3]1[c:4]2[n:5][c:6]([CH3:7])[cH:8][c:9]([O:10][CH:11]3[CH2:12][CH2:13][N:14]([CH2:15][c:16]4[c:17]([C:18]#[N:19])[cH:20][cH:21][cH:22][cH:23]4)[CH2:24][CH2:25]3)[c:26]2[cH:27][c:28]([F:29])[cH:30]1\"}",
"molecule": {
"id": "uerg5vs42fprgzhoatx8fhzn",
"inchikey": "CJHSMEXXWOIEIG-UHFFFAOYSA-N",
"smiles": "COc1cc(F)cc2c(OC3CCN(Cc4ccccc4C#N)CC3)cc(C)nc12"
},
"children": [
{
"id": "cmisc07k300585idd8otakwug",
"routeId": "cmisc07k200565iddmtimjlnh",
"moleculeId": "kohy1v0dt3lrhdvufh5p706s",
"parentId": "cmisc07k300575iddss8ooghu",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090023773A1;0354;657556\",\"rsmi\":\"O=P(Cl)(Cl)[Cl:10].O[c:9]1[cH:8][c:6]([CH3:7])[n:5][c:4]2[c:3]([O:2][CH3:1])[cH:15][c:13]([F:14])[cH:12][c:11]21>>[CH3:1][O:2][c:3]1[c:4]2[n:5][c:6]([CH3:7])[cH:8][c:9]([Cl:10])[c:11]2[cH:12][c:13]([F:14])[cH:15]1\"}",
"molecule": {
"id": "kohy1v0dt3lrhdvufh5p706s",
"inchikey": "GTSVEPPSVNXWCG-UHFFFAOYSA-N",
"smiles": "COc1cc(F)cc2c(Cl)cc(C)nc12"
},
"children": [
{
"id": "cmisc07k3005a5iddzwcixd6c",
"routeId": "cmisc07k200565iddmtimjlnh",
"moleculeId": "lvex5wllnkjibuyzmvmqjugf",
"parentId": "cmisc07k300585idd8otakwug",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lvex5wllnkjibuyzmvmqjugf",
"inchikey": "PFOYHUSWTFVUOU-UHFFFAOYSA-N",
"smiles": "COc1cc(F)cc2c(O)cc(C)nc12"
},
"children": []
},
{
"id": "cmisc07k3005b5idddq5wux7b",
"routeId": "cmisc07k200565iddmtimjlnh",
"moleculeId": "q8nnro3bc3o13al7hln0cdqd",
"parentId": "cmisc07k300585idd8otakwug",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "q8nnro3bc3o13al7hln0cdqd",
"inchikey": "XHXFXVLFKHQFAL-UHFFFAOYSA-N",
"smiles": "O=P(Cl)(Cl)Cl"
},
"children": []
}
]
},
{
"id": "cmisc07k300595idd3xdbtuti",
"routeId": "cmisc07k200565iddmtimjlnh",
"moleculeId": "p8b31sc9cxexeecytvgzu6se",
"parentId": "cmisc07k300575iddss8ooghu",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090023773A1;0367;657560\",\"rsmi\":\"Br[CH2:5][c:4]1[c:3]([C:2]#[N:1])[cH:16][cH:15][cH:14][cH:13]1.[NH:6]1[CH2:7][CH2:8][CH:9]([OH:10])[CH2:11][CH2:12]1>CCN(C(C)C)C(C)C.ClCCl>[N:1]#[C:2][c:3]1[c:4]([CH2:5][N:6]2[CH2:7][CH2:8][CH:9]([OH:10])[CH2:11][CH2:12]2)[cH:13][cH:14][cH:15][cH:16]1\"}",
"molecule": {
"id": "p8b31sc9cxexeecytvgzu6se",
"inchikey": "COPODFLYJNEAKS-UHFFFAOYSA-N",
"smiles": "N#Cc1ccccc1CN1CCC(O)CC1"
},
"children": [
{
"id": "cmisc07k4005c5idd62ddg8rr",
"routeId": "cmisc07k200565iddmtimjlnh",
"moleculeId": "lnra9872mddpzytvcdef4l5h",
"parentId": "cmisc07k300595idd3xdbtuti",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lnra9872mddpzytvcdef4l5h",
"inchikey": "QGXNHCXKWFNKCG-UHFFFAOYSA-N",
"smiles": "N#Cc1ccccc1CBr"
},
"children": []
},
{
"id": "cmisc07k4005d5iddj0npwnol",
"routeId": "cmisc07k200565iddmtimjlnh",
"moleculeId": "rc120vbteow200ovlb81lixc",
"parentId": "cmisc07k300595idd3xdbtuti",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "rc120vbteow200ovlb81lixc",
"inchikey": "HDOWRFHMPULYOA-UHFFFAOYSA-N",
"smiles": "OC1CCNCC1"
},
"children": []
}
]
}
]
}
}