Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(NCCNCC(O)COc1ccc(OCCOC2CCCC2)cc1)Nc1ccc(O)c(F)c1
InChiKey
ZFEOOJUJVRFPSL-UHFFFAOYSA-N
Route Content Hash
ed1f5509183429f4d3f7ee77762f96d3f06a223eb769b947d9ec6f75184cd6a4
Route Signature
8f2a2da0f15938d260dc33b90feed57e9336520d64860606853b709455b15ace
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": "cmisc0a0800gm7qdd1kw7xzr4",
"signature": "8f2a2da0f15938d260dc33b90feed57e9336520d64860606853b709455b15ace",
"contentHash": "ed1f5509183429f4d3f7ee77762f96d3f06a223eb769b947d9ec6f75184cd6a4",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0a0800gl7qddgz7luhiz",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-08679",
"moleculeId": "mjre7crytyhig4a6vnplvzt3",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "mjre7crytyhig4a6vnplvzt3",
"inchikey": "ZFEOOJUJVRFPSL-UHFFFAOYSA-N",
"smiles": "O=C(NCCNCC(O)COc1ccc(OCCOC2CCCC2)cc1)Nc1ccc(O)c(F)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a0800gn7qddsrv2m5c3",
"routeId": "cmisc0a0800gm7qdd1kw7xzr4",
"moleculeId": "mjre7crytyhig4a6vnplvzt3",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130261178A1;0249;1430755\",\"rsmi\":\"[CH2:7]1[CH:8]([CH2:10][O:11][c:12]2[cH:13][cH:14][c:15]([O:16][CH2:17][CH2:18][O:19][CH:20]3[CH2:21][CH2:22][CH2:23][CH2:24]3)[cH:25][cH:26]2)[O:9]1.[O:1]=[C:2]([NH:3][CH2:4][CH2:5][NH2:6])[NH:27][c:28]1[cH:29][c:30]([F:31])[c:32]([OH:33])[cH:34][cH:35]1>CCO.Cl>[O:1]=[C:2]([NH:3][CH2:4][CH2:5][NH:6][CH2:7][CH:8]([OH:9])[CH2:10][O:11][c:12]1[cH:13][cH:14][c:15]([O:16][CH2:17][CH2:18][O:19][CH:20]2[CH2:21][CH2:22][CH2:23][CH2:24]2)[cH:25][cH:26]1)[NH:27][c:28]1[cH:29][c:30]([F:31])[c:32]([OH:33])[cH:34][cH:35]1\"}",
"molecule": {
"id": "mjre7crytyhig4a6vnplvzt3",
"inchikey": "ZFEOOJUJVRFPSL-UHFFFAOYSA-N",
"smiles": "O=C(NCCNCC(O)COc1ccc(OCCOC2CCCC2)cc1)Nc1ccc(O)c(F)c1"
},
"children": [
{
"id": "cmisc0a0900go7qddfgfg33w0",
"routeId": "cmisc0a0800gm7qdd1kw7xzr4",
"moleculeId": "mx3ih5ch7ruk990sibipm3q7",
"parentId": "cmisc0a0800gn7qddsrv2m5c3",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "mx3ih5ch7ruk990sibipm3q7",
"inchikey": "ABLIVBSJCQIDIH-UHFFFAOYSA-N",
"smiles": "NCCNC(=O)Nc1ccc(O)c(F)c1"
},
"children": []
},
{
"id": "cmisc0a0900gp7qddlx2hshlj",
"routeId": "cmisc0a0800gm7qdd1kw7xzr4",
"moleculeId": "lmhka3ce0k3onbvppqa7em84",
"parentId": "cmisc0a0800gn7qddsrv2m5c3",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130261178A1;0207;1430741\",\"rsmi\":\"Cl[CH2:5][CH:6]1[CH2:7][O:8]1.[cH:1]1[cH:2][c:3]([OH:4])[cH:9][cH:10][c:11]1[O:12][CH2:13][CH2:14][O:15][CH:16]1[CH2:17][CH2:18][CH2:19][CH2:20]1>CN(C)C=O.[HH].[Na+]>[cH:1]1[cH:2][c:3]([O:4][CH2:5][CH:6]2[CH2:7][O:8]2)[cH:9][cH:10][c:11]1[O:12][CH2:13][CH2:14][O:15][CH:16]1[CH2:17][CH2:18][CH2:19][CH2:20]1\"}",
"molecule": {
"id": "lmhka3ce0k3onbvppqa7em84",
"inchikey": "LFEZQKFIMDSFCA-UHFFFAOYSA-N",
"smiles": "c1cc(OCC2CO2)ccc1OCCOC1CCCC1"
},
"children": [
{
"id": "cmisc0a0900gq7qddj2rd33r2",
"routeId": "cmisc0a0800gm7qdd1kw7xzr4",
"moleculeId": "w1cg1mqopa9yrszjxsdcnzvo",
"parentId": "cmisc0a0900gp7qddlx2hshlj",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "w1cg1mqopa9yrszjxsdcnzvo",
"inchikey": "BRLQWZUYTZBJKN-UHFFFAOYSA-N",
"smiles": "ClCC1CO1"
},
"children": []
},
{
"id": "cmisc0a0900gr7qdddzskrk8f",
"routeId": "cmisc0a0800gm7qdd1kw7xzr4",
"moleculeId": "zpbbjiwblobezhhdpi2l226n",
"parentId": "cmisc0a0900gp7qddlx2hshlj",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "zpbbjiwblobezhhdpi2l226n",
"inchikey": "XZFIFTPUUIXMNX-UHFFFAOYSA-N",
"smiles": "Oc1ccc(OCCOC2CCCC2)cc1"
},
"children": []
}
]
}
]
}
}