Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)c1cccc(-c2cc(C(C)(C)C)ccc2NC=O)c1
InChiKey
XCIJXZBBLDAQJH-UHFFFAOYSA-N
Route Content Hash
98068abd52a33a7e257e078f9d85acb50ae1bdd1215f352c1d5125cbe6ae32fe
Route Signature
ba855902b8340d3a6da0d9d1a01f0ecc87f8b7e3568c631354136f03d3071b85
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": "cmisbzzx200z719dd9s446ca4",
"signature": "ba855902b8340d3a6da0d9d1a01f0ecc87f8b7e3568c631354136f03d3071b85",
"contentHash": "98068abd52a33a7e257e078f9d85acb50ae1bdd1215f352c1d5125cbe6ae32fe",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0cuz00mva8ddasetahm4",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-07413",
"moleculeId": "bubxl6t4ojcw4vj8qp0xjgaf",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "bubxl6t4ojcw4vj8qp0xjgaf",
"inchikey": "XCIJXZBBLDAQJH-UHFFFAOYSA-N",
"smiles": "CC(C)(C)c1cccc(-c2cc(C(C)(C)C)ccc2NC=O)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisbzzx200z819ddwaes647y",
"routeId": "cmisbzzx200z719dd9s446ca4",
"moleculeId": "bubxl6t4ojcw4vj8qp0xjgaf",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160240798A1;0181;1924421\",\"rsmi\":\"O[CH:13]=[O:14].[CH3:1][C:2]([CH3:3])([CH3:4])[c:5]1[cH:6][cH:7][cH:8][c:9](-[c:10]2[c:11]([NH2:12])[cH:15][cH:16][c:17]([C:18]([CH3:19])([CH3:20])[CH3:21])[cH:22]2)[cH:23]1>O>[CH3:1][C:2]([CH3:3])([CH3:4])[c:5]1[cH:6][cH:7][cH:8][c:9](-[c:10]2[c:11]([NH:12][CH:13]=[O:14])[cH:15][cH:16][c:17]([C:18]([CH3:19])([CH3:20])[CH3:21])[cH:22]2)[cH:23]1\"}",
"molecule": {
"id": "bubxl6t4ojcw4vj8qp0xjgaf",
"inchikey": "XCIJXZBBLDAQJH-UHFFFAOYSA-N",
"smiles": "CC(C)(C)c1cccc(-c2cc(C(C)(C)C)ccc2NC=O)c1"
},
"children": [
{
"id": "cmisbzzx200z919dd6ckop6sa",
"routeId": "cmisbzzx200z719dd9s446ca4",
"moleculeId": "dfe7zx1b38uk4o9sldbk3tk2",
"parentId": "cmisbzzx200z819ddwaes647y",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160240798A1;0180;1924420\",\"rsmi\":\"Br[c:10]1[c:11]([NH2:12])[cH:13][cH:14][c:15]([C:16]([CH3:17])([CH3:18])[CH3:19])[cH:20]1.OB(O)[c:9]1[cH:8][cH:7][cH:6][c:5]([C:2]([CH3:1])([CH3:3])[CH3:4])[cH:21]1>CC(=O)O.CC(=O)O.COCCOC.O=C(O)O.[K+].[K+].[Pd+2].c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][C:2]([CH3:3])([CH3:4])[c:5]1[cH:6][cH:7][cH:8][c:9](-[c:10]2[c:11]([NH2:12])[cH:13][cH:14][c:15]([C:16]([CH3:17])([CH3:18])[CH3:19])[cH:20]2)[cH:21]1\"}",
"molecule": {
"id": "dfe7zx1b38uk4o9sldbk3tk2",
"inchikey": "MVCSGYBYVKNVHX-UHFFFAOYSA-N",
"smiles": "CC(C)(C)c1cccc(-c2cc(C(C)(C)C)ccc2N)c1"
},
"children": [
{
"id": "cmisbzzx200zb19ddnenlo33a",
"routeId": "cmisbzzx200z719dd9s446ca4",
"moleculeId": "hoerqp6apj0z8m7pr68ufgh1",
"parentId": "cmisbzzx200z919dd6ckop6sa",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "hoerqp6apj0z8m7pr68ufgh1",
"inchikey": "OLKYFBNIFKQRIZ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)c1ccc(N)c(Br)c1"
},
"children": []
},
{
"id": "cmisbzzx300zc19ddimyyoa27",
"routeId": "cmisbzzx200z719dd9s446ca4",
"moleculeId": "wtpe88zmsbks4bmqd30li5qy",
"parentId": "cmisbzzx200z919dd6ckop6sa",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160240798A1;0179;1924419\",\"rsmi\":\"Br[c:9]1[cH:8][cH:7][cH:6][c:5]([C:2]([CH3:1])([CH3:3])[CH3:4])[cH:13]1.CO[B:10]([O:11]C)[O:12]C>C1CCOC1.II.[Mg]>[CH3:1][C:2]([CH3:3])([CH3:4])[c:5]1[cH:6][cH:7][cH:8][c:9]([B:10]([OH:11])[OH:12])[cH:13]1\"}",
"molecule": {
"id": "wtpe88zmsbks4bmqd30li5qy",
"inchikey": "OKBOGYOXEDEGOG-UHFFFAOYSA-N",
"smiles": "CC(C)(C)c1cccc(B(O)O)c1"
},
"children": [
{
"id": "cmisbzzx300zd19ddkjtwzjk4",
"routeId": "cmisbzzx200z719dd9s446ca4",
"moleculeId": "vzwllvbpb8xq3cmotmgan4p3",
"parentId": "cmisbzzx300zc19ddimyyoa27",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "vzwllvbpb8xq3cmotmgan4p3",
"inchikey": "FDXXHPYFJDKWJS-UHFFFAOYSA-N",
"smiles": "CC(C)(C)c1cccc(Br)c1"
},
"children": []
},
{
"id": "cmisbzzx300ze19ddj8yiarkx",
"routeId": "cmisbzzx200z719dd9s446ca4",
"moleculeId": "akho0d8fx632y5ypnou3jsp2",
"parentId": "cmisbzzx300zc19ddimyyoa27",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "akho0d8fx632y5ypnou3jsp2",
"inchikey": "WRECIMRULFAWHA-UHFFFAOYSA-N",
"smiles": "COB(OC)OC"
},
"children": []
}
]
}
]
},
{
"id": "cmisbzzx200za19ddfh4ebefa",
"routeId": "cmisbzzx200z719dd9s446ca4",
"moleculeId": "dyeojncnbz3zhmr7p10rfdd4",
"parentId": "cmisbzzx200z819ddwaes647y",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dyeojncnbz3zhmr7p10rfdd4",
"inchikey": "BDAGIHXWWSANSR-UHFFFAOYSA-N",
"smiles": "O=CO"
},
"children": []
}
]
}
}