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 4 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc005b01u119ddbs7hi14y",
"signature": "80987fa6e8d1b153b0c0a9065a1e7a221e8fe2c38134f1b70bfe26ea02657f04",
"contentHash": "7d7c290c8a789c3b4784e6390100098053a5f4b76a36e67d86922adf2dc41467",
"length": 4,
"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": "cmisc005b01u219ddcrinqzis",
"routeId": "cmisc005b01u119ddbs7hi14y",
"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": "cmisc005b01u319ddaf5tdrh1",
"routeId": "cmisc005b01u119ddbs7hi14y",
"moleculeId": "jg7k5vegaa6va5mmv09j6td2",
"parentId": "cmisc005b01u219ddcrinqzis",
"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": "cmisc005b01u519dd7sbt1ynt",
"routeId": "cmisc005b01u119ddbs7hi14y",
"moleculeId": "iw8ufzc5gejsbk91qcweo557",
"parentId": "cmisc005b01u319ddaf5tdrh1",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "iw8ufzc5gejsbk91qcweo557",
"inchikey": "BAVYZALUXZFZLV-UHFFFAOYSA-N",
"smiles": "CN"
},
"children": []
},
{
"id": "cmisc005c01u619ddboyj5lpr",
"routeId": "cmisc005b01u119ddbs7hi14y",
"moleculeId": "nwlfotxs3gnmnaqiu08cn1xa",
"parentId": "cmisc005b01u319ddaf5tdrh1",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140171422A1;0211;1539782\",\"rsmi\":\"C[O:6][C:4]([c:3]1[c:2]([NH2:1])[c:9]([Br:10])[cH:8][s:7]1)=[O:5]>CO.Cl.[Na+].O>[NH2:1][c:2]1[c:3]([C:4](=[O:5])[OH:6])[s:7][cH:8][c:9]1[Br:10]\"}",
"molecule": {
"id": "nwlfotxs3gnmnaqiu08cn1xa",
"inchikey": "NKHTXVSQLUINPY-UHFFFAOYSA-N",
"smiles": "Nc1c(Br)csc1C(=O)O"
},
"children": [
{
"id": "cmisc005c01u719ddsc9f89kv",
"routeId": "cmisc005b01u119ddbs7hi14y",
"moleculeId": "xct3hbof2hippf3vzt3fe0iy",
"parentId": "cmisc005c01u619ddboyj5lpr",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140171422A1;0210;1539781\",\"rsmi\":\"Br[Br:9].[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([NH2:7])[cH:8][cH:10][s:11]1>CC(=O)O>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([NH2:7])[c:8]([Br:9])[cH:10][s:11]1\"}",
"molecule": {
"id": "xct3hbof2hippf3vzt3fe0iy",
"inchikey": "LWSWLXPUUCBUPI-UHFFFAOYSA-N",
"smiles": "COC(=O)c1scc(Br)c1N"
},
"children": [
{
"id": "cmisc005c01u819ddmqajygt6",
"routeId": "cmisc005b01u119ddbs7hi14y",
"moleculeId": "q30x62ijpb42sfoxl7crkizy",
"parentId": "cmisc005c01u719ddsc9f89kv",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "q30x62ijpb42sfoxl7crkizy",
"inchikey": "GDTBXPJZTBHREO-UHFFFAOYSA-N",
"smiles": "BrBr"
},
"children": []
},
{
"id": "cmisc005c01u919ddj4mwruxu",
"routeId": "cmisc005b01u119ddbs7hi14y",
"moleculeId": "l6khkl3ucu31mv42cvq0oe0n",
"parentId": "cmisc005c01u719ddsc9f89kv",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "l6khkl3ucu31mv42cvq0oe0n",
"inchikey": "TWEQNZZOOFKOER-UHFFFAOYSA-N",
"smiles": "COC(=O)c1sccc1N"
},
"children": []
}
]
}
]
}
]
},
{
"id": "cmisc005b01u419ddcnusthd7",
"routeId": "cmisc005b01u119ddbs7hi14y",
"moleculeId": "cculmmsb933uhcq1qa42v4tg",
"parentId": "cmisc005b01u219ddcrinqzis",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "cculmmsb933uhcq1qa42v4tg",
"inchikey": "PYOKUURKVVELLB-UHFFFAOYSA-N",
"smiles": "COC(OC)OC"
},
"children": []
}
]
}
}