Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cn1cnc2c(Br)csc2c1=O
InChiKey
LCSKRZOPEQZNPB-UHFFFAOYSA-N
Route Content Hash
7d7c290c8a789c3b4784e6390100098053a5f4b76a36e67d86922adf2dc41467
Route Signature
80987fa6e8d1b153b0c0a9065a1e7a221e8fe2c38134f1b70bfe26ea02657f04
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0czi014ia8ddyj8vwwn2",
"signature": "e3d17bf11f1d9eb86c841abae808be819c2a8f5394db0597ae07b331bbc3afac",
"contentHash": "b5f2f12433cdd44d7b8cd6545d486338877e38c91ac4e5098e7785b08bcd1315",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0czf0147a8dd0q84mw8q",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-03462",
"moleculeId": "cnemava4wlotzwok5ohvgsho",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "cnemava4wlotzwok5ohvgsho",
"inchikey": "LCSKRZOPEQZNPB-UHFFFAOYSA-N",
"smiles": "Cn1cnc2c(Br)csc2c1=O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 3
},
"rootNode": {
"id": "cmisc0czi014ja8ddjn96ndcd",
"routeId": "cmisc0czi014ia8ddyj8vwwn2",
"moleculeId": "cnemava4wlotzwok5ohvgsho",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140171422A1;0213;1539784\",\"rsmi\":\"CO[CH:3](OC)OC.[CH3:1][NH:2][C:11]([c:6]1[c:5]([NH2:4])[c:9]([Br:10])[cH:8][s:7]1)=[O:12]>C1COCCO1.CN1CCCC1=O.Cl>[CH3:1][n:2]1[cH:3][n:4][c:5]2[c:6]([s:7][cH:8][c:9]2[Br:10])[c:11]1=[O:12]\"}",
"molecule": {
"id": "cnemava4wlotzwok5ohvgsho",
"inchikey": "LCSKRZOPEQZNPB-UHFFFAOYSA-N",
"smiles": "Cn1cnc2c(Br)csc2c1=O"
},
"children": [
{
"id": "cmisc0czj014ka8ddwt1ld2xu",
"routeId": "cmisc0czi014ia8ddyj8vwwn2",
"moleculeId": "jg7k5vegaa6va5mmv09j6td2",
"parentId": "cmisc0czi014ja8ddjn96ndcd",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140171422A1;0212;1539783\",\"rsmi\":\"O[C:3](=[O:4])[c:5]1[c:6]([NH2:7])[c:8]([Br:9])[cH:10][s:11]1.[CH3:1][NH2:2]>C1CCOC1.C1CCOC1.O=C(n1ccnc1)n1ccnc1>[CH3:1][NH:2][C:3](=[O:4])[c:5]1[c:6]([NH2:7])[c:8]([Br:9])[cH:10][s:11]1\"}",
"molecule": {
"id": "jg7k5vegaa6va5mmv09j6td2",
"inchikey": "QIHIEHQCWGPHGN-UHFFFAOYSA-N",
"smiles": "CNC(=O)c1scc(Br)c1N"
},
"children": [
{
"id": "cmisc0czj014ma8dd0bjn0av1",
"routeId": "cmisc0czi014ia8ddyj8vwwn2",
"moleculeId": "iw8ufzc5gejsbk91qcweo557",
"parentId": "cmisc0czj014ka8ddwt1ld2xu",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "iw8ufzc5gejsbk91qcweo557",
"inchikey": "BAVYZALUXZFZLV-UHFFFAOYSA-N",
"smiles": "CN"
},
"children": []
},
{
"id": "cmisc0czj014na8ddykk9ugil",
"routeId": "cmisc0czi014ia8ddyj8vwwn2",
"moleculeId": "nwlfotxs3gnmnaqiu08cn1xa",
"parentId": "cmisc0czj014ka8ddwt1ld2xu",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "nwlfotxs3gnmnaqiu08cn1xa",
"inchikey": "NKHTXVSQLUINPY-UHFFFAOYSA-N",
"smiles": "Nc1c(Br)csc1C(=O)O"
},
"children": []
}
]
},
{
"id": "cmisc0czj014la8ddvls5uu5p",
"routeId": "cmisc0czi014ia8ddyj8vwwn2",
"moleculeId": "cculmmsb933uhcq1qa42v4tg",
"parentId": "cmisc0czi014ja8ddjn96ndcd",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "cculmmsb933uhcq1qa42v4tg",
"inchikey": "PYOKUURKVVELLB-UHFFFAOYSA-N",
"smiles": "COC(OC)OC"
},
"children": []
}
]
}
}