Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCC(=O)NC1CCc2c(-c3ccc4c(c3)CCC(=O)N4C)cncc21
InChiKey
RTZNXQJJCMMOPY-UHFFFAOYSA-N
Route Signature
837ab1b70baeed644453dd5bc86604eb939700ac9fc92af20464d96224d5d727
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0fs300kfboddz7zrb71c",
"signature": "0c5bf9ca49e8c0dfb873075632feb62bc44c3ec0184027af829b833e10b77693",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0fs200kcboddonrgkwt4",
"benchmarkSetId": "cmisc0flu0000boddjstwifeo",
"targetId": "n5-01837",
"moleculeId": "u9snmj37e01igz0rru8jmc3a",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "u9snmj37e01igz0rru8jmc3a",
"inchikey": "RTZNXQJJCMMOPY-UHFFFAOYSA-N",
"smiles": "CCC(=O)NC1CCc2c(-c3ccc4c(c3)CCC(=O)N4C)cncc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 3
},
"rootNode": {
"id": "cmisc0fs300kgbodd2thyq6v5",
"routeId": "cmisc0fs300kfboddz7zrb71c",
"moleculeId": "u9snmj37e01igz0rru8jmc3a",
"parentId": null,
"reactionStepId": "zivuy5kkxbqcjw13fvzj30q4",
"isLeaf": false,
"molecule": {
"id": "u9snmj37e01igz0rru8jmc3a",
"inchikey": "RTZNXQJJCMMOPY-UHFFFAOYSA-N",
"smiles": "CCC(=O)NC1CCc2c(-c3ccc4c(c3)CCC(=O)N4C)cncc21"
},
"reactionStep": {
"id": "zivuy5kkxbqcjw13fvzj30q4",
"reactionHash": "6b862dfb2ba1cd32207d8c6d3f1d818e5679faa0d1ffbde1606015743cc03bd0",
"template": null,
"metadata": "{\"ID\":\"US20130079365A1;0456;1350506\",\"rsmi\":\"Br[c:14]1[c:9]2[c:10]([cH:11][n:12][cH:13]1)[CH:6]([NH:5][C:3]([CH2:2][CH3:1])=[O:4])[CH2:7][CH2:8]2.CC1(C)OB([c:15]2[cH:16][cH:17][c:18]3[c:19]([cH:20]2)[CH2:21][CH2:22][C:23](=[O:24])[N:25]3[CH3:26])OC1(C)C>>[CH3:1][CH2:2][C:3](=[O:4])[NH:5][CH:6]1[CH2:7][CH2:8][c:9]2[c:10]1[cH:11][n:12][cH:13][c:14]2-[c:15]1[cH:16][cH:17][c:18]2[c:19]([cH:20]1)[CH2:21][CH2:22][C:23](=[O:24])[N:25]2[CH3:26]\"}"
},
"children": [
{
"id": "cmisc0fs300khbodd7veg9sxl",
"routeId": "cmisc0fs300kfboddz7zrb71c",
"moleculeId": "vait7kmro3mv7j65q7qxwe4g",
"parentId": "cmisc0fs300kgbodd2thyq6v5",
"reactionStepId": "lujc2h67hbdrbna2moc84qw8",
"isLeaf": false,
"molecule": {
"id": "vait7kmro3mv7j65q7qxwe4g",
"inchikey": "HIDZFNBMRXJMCX-UHFFFAOYSA-N",
"smiles": "CCC(=O)NC1CCc2c(Br)cncc21"
},
"reactionStep": {
"id": "lujc2h67hbdrbna2moc84qw8",
"reactionHash": "13efab565be9a84191a910bfcd10580639908d921df5a8730316da4e2ae63393",
"template": null,
"metadata": "{\"ID\":\"US20130079365A1;0364;1350479\",\"rsmi\":\"O[C:3]([CH2:2][CH3:1])=[O:4].[NH2:5][CH:6]1[CH2:7][CH2:8][c:9]2[c:10]1[cH:11][n:12][cH:13][c:14]2[Br:15]>CCN=C=NCCCN(C)C.ClCCl.O=P(O)(O)O.[K+]>[CH3:1][CH2:2][C:3](=[O:4])[NH:5][CH:6]1[CH2:7][CH2:8][c:9]2[c:10]1[cH:11][n:12][cH:13][c:14]2[Br:15]\"}"
},
"children": [
{
"id": "cmisc0fs400kjbodd48hmxog1",
"routeId": "cmisc0fs300kfboddz7zrb71c",
"moleculeId": "scmr8ccv86rf6b278zh2rxrs",
"parentId": "cmisc0fs300khbodd7veg9sxl",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "scmr8ccv86rf6b278zh2rxrs",
"inchikey": "XBDQKXXYIPTUBI-UHFFFAOYSA-N",
"smiles": "CCC(=O)O"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0fs400kkboddhu5jh8ot",
"routeId": "cmisc0fs300kfboddz7zrb71c",
"moleculeId": "am5w5a77gwlhn3trruithbqu",
"parentId": "cmisc0fs300khbodd7veg9sxl",
"reactionStepId": "oy6cw8cf4nsn43wcxidxpz7u",
"isLeaf": false,
"molecule": {
"id": "am5w5a77gwlhn3trruithbqu",
"inchikey": "GBMIOQZBHUJOBP-UHFFFAOYSA-N",
"smiles": "NC1CCc2c(Br)cncc21"
},
"reactionStep": {
"id": "oy6cw8cf4nsn43wcxidxpz7u",
"reactionHash": "b64aed49dfd970e1bdd373b88ccdc838347087a594e10fc3922dbb8bbc09b489",
"template": null,
"metadata": "{\"ID\":\"US20130079365A1;0362;1350478\",\"rsmi\":\"O=[C:2]1[CH2:3][CH2:4][c:5]2[c:6]1[cH:7][n:8][cH:9][c:10]2[Br:11].[NH3:1]>CC(C)O.CC(C)O.CC(C)O.CC(C)O.CO.B.[Na+].[Ti+4]>[NH2:1][CH:2]1[CH2:3][CH2:4][c:5]2[c:6]1[cH:7][n:8][cH:9][c:10]2[Br:11]\"}"
},
"children": [
{
"id": "cmisc0fs400klboddjvua52is",
"routeId": "cmisc0fs300kfboddz7zrb71c",
"moleculeId": "f8e2zb4tye7yqtxjpdjfu06c",
"parentId": "cmisc0fs400kkboddhu5jh8ot",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "f8e2zb4tye7yqtxjpdjfu06c",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0fs400kmbodd4du1kjjs",
"routeId": "cmisc0fs300kfboddz7zrb71c",
"moleculeId": "p0czc38bk6zng551l7ebe5r2",
"parentId": "cmisc0fs400kkboddhu5jh8ot",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "p0czc38bk6zng551l7ebe5r2",
"inchikey": "NJWBNFSXZZLYMG-UHFFFAOYSA-N",
"smiles": "O=C1CCc2c(Br)cncc21"
},
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "cmisc0fs300kibodd0qu7n0tn",
"routeId": "cmisc0fs300kfboddz7zrb71c",
"moleculeId": "zg0tmxv9avf57rvhzo9fgqou",
"parentId": "cmisc0fs300kgbodd2thyq6v5",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "zg0tmxv9avf57rvhzo9fgqou",
"inchikey": "KBKLZANEYMGZGD-UHFFFAOYSA-N",
"smiles": "CN1C(=O)CCc2cc(B3OC(C)(C)C(C)(C)O3)ccc21"
},
"reactionStep": null,
"children": []
}
]
}
}