Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COCc1cc(-c2nc(-c3ccc(OCC(=O)OC(C)(C)C)c(F)c3)no2)ccc1-c1ccccc1C
InChiKey
IXOZISDTNYCJJC-UHFFFAOYSA-N
Route Content Hash
c096bbc9561e759f02c66652587202c989e0e38d89d8b36700ebe4f489cef66b
Route Signature
88a612525e29ae175af1a73e1f8b14ef39fb1eeab91e3a22cd97fffab8038342
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": "cmisc07nv00ha5idd6xd3ks5t",
"signature": "88a612525e29ae175af1a73e1f8b14ef39fb1eeab91e3a22cd97fffab8038342",
"contentHash": "c096bbc9561e759f02c66652587202c989e0e38d89d8b36700ebe4f489cef66b",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisc07nv00h95iddz6bagmt2",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-07523",
"moleculeId": "jy4dt3aurwakaqxvqxorav53",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "jy4dt3aurwakaqxvqxorav53",
"inchikey": "IXOZISDTNYCJJC-UHFFFAOYSA-N",
"smiles": "COCc1cc(-c2nc(-c3ccc(OCC(=O)OC(C)(C)C)c(F)c3)no2)ccc1-c1ccccc1C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07nw00hb5idd0fqiorez",
"routeId": "cmisc07nv00ha5idd6xd3ks5t",
"moleculeId": "jy4dt3aurwakaqxvqxorav53",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100240658A1;1137;944418\",\"rsmi\":\"O=[C:16](O)[c:15]1[cH:14][cH:13][c:5](-[c:6]2[c:7]([CH3:8])[cH:9][cH:10][cH:11][cH:12]2)[c:4]([CH2:3][O:2][CH3:1])[cH:37]1.[NH2:17][C:18]([c:19]1[cH:20][c:21]([F:22])[c:23]([O:24][CH2:25][C:26](=[O:27])[O:28][C:29]([CH3:30])([CH3:31])[CH3:32])[cH:33][cH:34]1)=[N:35][OH:36]>>[CH3:1][O:2][CH2:3][c:4]1[c:5](-[c:6]2[c:7]([CH3:8])[cH:9][cH:10][cH:11][cH:12]2)[cH:13][cH:14][c:15](-[c:16]2[n:17][c:18](-[c:19]3[cH:20][c:21]([F:22])[c:23]([O:24][CH2:25][C:26](=[O:27])[O:28][C:29]([CH3:30])([CH3:31])[CH3:32])[cH:33][cH:34]3)[n:35][o:36]2)[cH:37]1\"}",
"molecule": {
"id": "jy4dt3aurwakaqxvqxorav53",
"inchikey": "IXOZISDTNYCJJC-UHFFFAOYSA-N",
"smiles": "COCc1cc(-c2nc(-c3ccc(OCC(=O)OC(C)(C)C)c(F)c3)no2)ccc1-c1ccccc1C"
},
"children": [
{
"id": "cmisc07nw00hc5iddagzmmqhv",
"routeId": "cmisc07nv00ha5idd6xd3ks5t",
"moleculeId": "g5wmqt934b5mlc6k71lc7mob",
"parentId": "cmisc07nw00hb5idd0fqiorez",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100240658A1;0591;944286\",\"rsmi\":\"[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[CH2:8][O:9][c:10]1[c:11]([F:12])[cH:13][c:14]([C:15]#[N:16])[cH:19][cH:20]1.[NH2:17][OH:18]>CCO>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[CH2:8][O:9][c:10]1[c:11]([F:12])[cH:13][c:14]([C:15]([NH2:16])=[N:17][OH:18])[cH:19][cH:20]1\"}",
"molecule": {
"id": "g5wmqt934b5mlc6k71lc7mob",
"inchikey": "NTYCHZFHNLSKJR-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)COc1ccc(C(N)=NO)cc1F"
},
"children": [
{
"id": "cmisc07nw00he5idd2nzgxtct",
"routeId": "cmisc07nv00ha5idd6xd3ks5t",
"moleculeId": "d5k12wnt4f17xdbiok0njseq",
"parentId": "cmisc07nw00hc5iddagzmmqhv",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "d5k12wnt4f17xdbiok0njseq",
"inchikey": "XVRSPLVJPRNEKG-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)COc1ccc(C#N)cc1F"
},
"children": []
},
{
"id": "cmisc07nw00hf5idd2mllgg4o",
"routeId": "cmisc07nv00ha5idd6xd3ks5t",
"moleculeId": "b3s0omgftr7h7fhmhw87veqp",
"parentId": "cmisc07nw00hc5iddagzmmqhv",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "b3s0omgftr7h7fhmhw87veqp",
"inchikey": "AVXURJPOCDRRFD-UHFFFAOYSA-N",
"smiles": "NO"
},
"children": []
}
]
},
{
"id": "cmisc07nw00hd5iddxkzl4y7l",
"routeId": "cmisc07nv00ha5idd6xd3ks5t",
"moleculeId": "cx9ag2mr1m7o30jssqdw8dj4",
"parentId": "cmisc07nw00hb5idd0fqiorez",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100240658A1;0518;944249\",\"rsmi\":\"C[O:18][C:16]([c:15]1[cH:14][cH:13][c:5](-[c:6]2[c:7]([CH3:8])[cH:9][cH:10][cH:11][cH:12]2)[c:4]([CH2:3][O:2][CH3:1])[cH:19]1)=[O:17]>CCO.O.[Na+].O>[CH3:1][O:2][CH2:3][c:4]1[c:5](-[c:6]2[c:7]([CH3:8])[cH:9][cH:10][cH:11][cH:12]2)[cH:13][cH:14][c:15]([C:16](=[O:17])[OH:18])[cH:19]1\"}",
"molecule": {
"id": "cx9ag2mr1m7o30jssqdw8dj4",
"inchikey": "YMNGMGLZWKUGGJ-UHFFFAOYSA-N",
"smiles": "COCc1cc(C(=O)O)ccc1-c1ccccc1C"
},
"children": [
{
"id": "cmisc07nw00hg5idd88apoyzm",
"routeId": "cmisc07nv00ha5idd6xd3ks5t",
"moleculeId": "jdpwo5qjf569jrfsej32re0w",
"parentId": "cmisc07nw00hd5iddxkzl4y7l",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "jdpwo5qjf569jrfsej32re0w",
"inchikey": "BMYCXIKWTMREBD-UHFFFAOYSA-N",
"smiles": "COCc1cc(C(=O)OC)ccc1-c1ccccc1C"
},
"children": []
}
]
}
]
}
}