Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)[Si](C)(C)OC[C@@H](O)c1ccc(Cl)cc1
InChiKey
IBIXMLUKOAJKPV-CYBMUJFWSA-N
Route Content Hash
8866f7474c3d62c275fa17d32cb40959463c9fc6a39bc8c4d11f1d640e5a1265
Route Signature
354b18eaec93cc929707282fc234da17c393b286fd6cbc0f76181c7b07c3a467
Synthesis route with 2 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzqo00c019dd3i0el4s8",
"signature": "354b18eaec93cc929707282fc234da17c393b286fd6cbc0f76181c7b07c3a467",
"contentHash": "8866f7474c3d62c275fa17d32cb40959463c9fc6a39bc8c4d11f1d640e5a1265",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisbzzqo00bz19dd8q53p338",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-08557",
"moleculeId": "yskg4p9cklwtc9c6emh5263y",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "yskg4p9cklwtc9c6emh5263y",
"inchikey": "IBIXMLUKOAJKPV-CYBMUJFWSA-N",
"smiles": "CC(C)(C)[Si](C)(C)OC[C@@H](O)c1ccc(Cl)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzqp00c119ddyff1gckp",
"routeId": "cmisbzzqo00c019dd3i0el4s8",
"moleculeId": "yskg4p9cklwtc9c6emh5263y",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070054951A1;0074;438918\",\"rsmi\":\"Cl[Si:5]([C:2]([CH3:1])([CH3:3])[CH3:4])([CH3:6])[CH3:7].[OH:8][CH2:9][C@@H:10]([OH:11])[c:12]1[cH:13][cH:14][c:15]([Cl:16])[cH:17][cH:18]1>ClCCl.O.Cl.[Na+].c1c[nH]cn1>[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][CH2:9][C@@H:10]([OH:11])[c:12]1[cH:13][cH:14][c:15]([Cl:16])[cH:17][cH:18]1\"}",
"molecule": {
"id": "yskg4p9cklwtc9c6emh5263y",
"inchikey": "IBIXMLUKOAJKPV-CYBMUJFWSA-N",
"smiles": "CC(C)(C)[Si](C)(C)OC[C@@H](O)c1ccc(Cl)cc1"
},
"children": [
{
"id": "cmisbzzqp00c219ddr4lqv623",
"routeId": "cmisbzzqo00c019dd3i0el4s8",
"moleculeId": "h1vo910g8rsbwy8vzys4s9ee",
"parentId": "cmisbzzqp00c119ddyff1gckp",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "h1vo910g8rsbwy8vzys4s9ee",
"inchikey": "BCNZYOJHNLTNEZ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)Cl"
},
"children": []
},
{
"id": "cmisbzzqp00c319ddwekw1a86",
"routeId": "cmisbzzqo00c019dd3i0el4s8",
"moleculeId": "p8wmet4v0tr548vb30f58jqi",
"parentId": "cmisbzzqp00c119ddyff1gckp",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070054951A1;0074;438917\",\"rsmi\":\"CC(C)(C)[OH:4].[CH2:2]=[CH:3][c:5]1[cH:6][cH:7][c:8]([Cl:9])[cH:10][cH:11]1.[OH2:1]>O=S(O)O.[Na+].[Na+]>[OH:1][CH2:2][C@@H:3]([OH:4])[c:5]1[cH:6][cH:7][c:8]([Cl:9])[cH:10][cH:11]1\"}",
"molecule": {
"id": "p8wmet4v0tr548vb30f58jqi",
"inchikey": "QIVMDIMEYSDOSD-MRVPVSSYSA-N",
"smiles": "OC[C@@H](O)c1ccc(Cl)cc1"
},
"children": [
{
"id": "cmisbzzqp00c419dd8bfzxafg",
"routeId": "cmisbzzqo00c019dd3i0el4s8",
"moleculeId": "sy5umnsgritapcv928lmm5q6",
"parentId": "cmisbzzqp00c319ddwekw1a86",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "sy5umnsgritapcv928lmm5q6",
"inchikey": "KTZVZZJJVJQZHV-UHFFFAOYSA-N",
"smiles": "C=Cc1ccc(Cl)cc1"
},
"children": []
},
{
"id": "cmisbzzqp00c519ddzvncz3g9",
"routeId": "cmisbzzqo00c019dd3i0el4s8",
"moleculeId": "wfo3wxdzf1icttmx9k8so773",
"parentId": "cmisbzzqp00c319ddwekw1a86",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "wfo3wxdzf1icttmx9k8so773",
"inchikey": "DKGAVHZHDRPRBM-UHFFFAOYSA-N",
"smiles": "CC(C)(C)O"
},
"children": []
},
{
"id": "cmisbzzqp00c619dderevmo5k",
"routeId": "cmisbzzqo00c019dd3i0el4s8",
"moleculeId": "ubw4bpf4qmrt0k7iiw7sv8pu",
"parentId": "cmisbzzqp00c319ddwekw1a86",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ubw4bpf4qmrt0k7iiw7sv8pu",
"inchikey": "XLYOFNOQVPJJNP-UHFFFAOYSA-N",
"smiles": "O"
},
"children": []
}
]
}
]
}
}