Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1ccc2c(Cl)nc(-c3ccc(OC)c(F)c3)cc2c1
InChiKey
QCTAQGRFLRJVNL-UHFFFAOYSA-N
Route Content Hash
ddf47ab6044b02914c93922b219847d0d5dea0e78fa24f98015eddac0e3b1e8d
Route Signature
34ea473979b9580985c2b5873b7e555924747cb7b90dbfaa6077923bbcc2e850
Synthesis route with 3 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0a7x018r7qddpeygz3rf",
"signature": "34ea473979b9580985c2b5873b7e555924747cb7b90dbfaa6077923bbcc2e850",
"contentHash": "ddf47ab6044b02914c93922b219847d0d5dea0e78fa24f98015eddac0e3b1e8d",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0a7x018q7qdd4z8ep2xb",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-06769",
"moleculeId": "nhq1zwicgd266vwvfe32dhqu",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "nhq1zwicgd266vwvfe32dhqu",
"inchikey": "QCTAQGRFLRJVNL-UHFFFAOYSA-N",
"smiles": "COc1ccc2c(Cl)nc(-c3ccc(OC)c(F)c3)cc2c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a7y018s7qdd5ephjpwe",
"routeId": "cmisc0a7x018r7qddpeygz3rf",
"moleculeId": "nhq1zwicgd266vwvfe32dhqu",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150125422A1;0213;1684967\",\"rsmi\":\"O=P(Cl)(Cl)[Cl:22].O[c:21]1[c:6]2[cH:5][cH:4][c:3]([O:2][CH3:1])[cH:8][c:7]2[cH:9][c:10](-[c:11]2[cH:12][c:13]([F:14])[c:15]([O:16][CH3:17])[cH:18][cH:19]2)[n:20]1>>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]2[c:7]([cH:8]1)[cH:9][c:10](-[c:11]1[cH:12][c:13]([F:14])[c:15]([O:16][CH3:17])[cH:18][cH:19]1)[n:20][c:21]2[Cl:22]\"}",
"molecule": {
"id": "nhq1zwicgd266vwvfe32dhqu",
"inchikey": "QCTAQGRFLRJVNL-UHFFFAOYSA-N",
"smiles": "COc1ccc2c(Cl)nc(-c3ccc(OC)c(F)c3)cc2c1"
},
"children": [
{
"id": "cmisc0a7y018t7qdd7h6cq7oo",
"routeId": "cmisc0a7x018r7qddpeygz3rf",
"moleculeId": "sos96arouqsn2s2s9a1f37g0",
"parentId": "cmisc0a7y018s7qdd5ephjpwe",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150125422A1;0212;1684966\",\"rsmi\":\"CCN(CC)[C:10]([c:6]1[cH:5][cH:4][c:3]([O:2][CH3:1])[cH:8][c:7]1[CH3:9])=[O:22].[c:11]1([C:21]#[N:20])[cH:12][c:13]([F:14])[c:15]([O:16][CH3:17])[cH:18][cH:19]1>C1CCOC1.CCCCC.[Li]C(C)(C)C>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]2[c:7]([cH:8]1)[cH:9][c:10](-[c:11]1[cH:12][c:13]([F:14])[c:15]([O:16][CH3:17])[cH:18][cH:19]1)[n:20][c:21]2[OH:22]\"}",
"molecule": {
"id": "sos96arouqsn2s2s9a1f37g0",
"inchikey": "YITWSGBNEHUZCO-UHFFFAOYSA-N",
"smiles": "COc1ccc2c(O)nc(-c3ccc(OC)c(F)c3)cc2c1"
},
"children": [
{
"id": "cmisc0a7y018v7qddhk1mn8x7",
"routeId": "cmisc0a7x018r7qddpeygz3rf",
"moleculeId": "osozxnz6silc71q1nk60c7z4",
"parentId": "cmisc0a7y018t7qdd7h6cq7oo",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150125422A1;2195;1685124\",\"rsmi\":\"O[C:6](=[O:7])[c:8]1[c:9]([CH3:10])[cH:11][c:12]([O:13][CH3:14])[cH:15][cH:16]1.[CH3:1][CH2:2][NH:3][CH2:4][CH3:5]>O.O=S(Cl)Cl>[CH3:1][CH2:2][N:3]([CH2:4][CH3:5])[C:6](=[O:7])[c:8]1[c:9]([CH3:10])[cH:11][c:12]([O:13][CH3:14])[cH:15][cH:16]1\"}",
"molecule": {
"id": "osozxnz6silc71q1nk60c7z4",
"inchikey": "RSKGUMXMXFYNFJ-UHFFFAOYSA-N",
"smiles": "CCN(CC)C(=O)c1ccc(OC)cc1C"
},
"children": [
{
"id": "cmisc0a7y018x7qddff5tzkme",
"routeId": "cmisc0a7x018r7qddpeygz3rf",
"moleculeId": "poyj32g9a03w8n19b3obza2i",
"parentId": "cmisc0a7y018v7qddhk1mn8x7",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "poyj32g9a03w8n19b3obza2i",
"inchikey": "HPNMFZURTQLUMO-UHFFFAOYSA-N",
"smiles": "CCNCC"
},
"children": []
},
{
"id": "cmisc0a7y018y7qddnzopknfd",
"routeId": "cmisc0a7x018r7qddpeygz3rf",
"moleculeId": "rob7hiqozgkk596zhfzgno2y",
"parentId": "cmisc0a7y018v7qddhk1mn8x7",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "rob7hiqozgkk596zhfzgno2y",
"inchikey": "MSVRGYOYISBGTH-UHFFFAOYSA-N",
"smiles": "COc1ccc(C(=O)O)c(C)c1"
},
"children": []
}
]
},
{
"id": "cmisc0a7y018w7qddfh1addk0",
"routeId": "cmisc0a7x018r7qddpeygz3rf",
"moleculeId": "mnidsqlxhob5a048f1ohbvqw",
"parentId": "cmisc0a7y018t7qdd7h6cq7oo",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "mnidsqlxhob5a048f1ohbvqw",
"inchikey": "FEEOVAOEPGQDTJ-UHFFFAOYSA-N",
"smiles": "COc1ccc(C#N)cc1F"
},
"children": []
}
]
},
{
"id": "cmisc0a7y018u7qddymi2juq7",
"routeId": "cmisc0a7x018r7qddpeygz3rf",
"moleculeId": "q8nnro3bc3o13al7hln0cdqd",
"parentId": "cmisc0a7y018s7qdd5ephjpwe",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "q8nnro3bc3o13al7hln0cdqd",
"inchikey": "XHXFXVLFKHQFAL-UHFFFAOYSA-N",
"smiles": "O=P(Cl)(Cl)Cl"
},
"children": []
}
]
}
}