Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1nc(-c2ccccc2F)c2ccsc2n1
InChiKey
CWQXPWBUNIJUDB-UHFFFAOYSA-N
Route Signature
cfff8208d6ccda1fd0cfac00c00e6bc9fafae220ae17aedad90b01232c532f08
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzql00bk19ddgarxjroc",
"signature": "cfff8208d6ccda1fd0cfac00c00e6bc9fafae220ae17aedad90b01232c532f08",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisbzzql00bj19dds2ej662o",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-08637",
"moleculeId": "czti4ehntqf781u055ihfpbi",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "czti4ehntqf781u055ihfpbi",
"inchikey": "CWQXPWBUNIJUDB-UHFFFAOYSA-N",
"smiles": "COc1nc(-c2ccccc2F)c2ccsc2n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzql00bl19ddtaszbweq",
"routeId": "cmisbzzql00bk19ddgarxjroc",
"moleculeId": "czti4ehntqf781u055ihfpbi",
"parentId": null,
"reactionStepId": "m8d73g6k150a6gn8hkryxfz0",
"isLeaf": false,
"molecule": {
"id": "czti4ehntqf781u055ihfpbi",
"inchikey": "CWQXPWBUNIJUDB-UHFFFAOYSA-N",
"smiles": "COc1nc(-c2ccccc2F)c2ccsc2n1"
},
"reactionStep": {
"id": "m8d73g6k150a6gn8hkryxfz0",
"reactionHash": "2d62e17bd3eda33a28408e65ec9f590e45693e8ced90dc4ab30276d9ffb760de",
"template": null,
"metadata": "{\"ID\":\"US03957783;;7120\",\"rsmi\":\"I[CH3:1].[O:2]=[c:3]1[nH:4][c:5]2[c:6]([cH:7][cH:8][s:9]2)[c:10](-[c:11]2[c:12]([F:13])[cH:14][cH:15][cH:16][cH:17]2)[n:18]1>CN(C)C=O.O.[HH].[Na+]>[CH3:1][O:2][c:3]1[n:4][c:5]2[c:6]([cH:7][cH:8][s:9]2)[c:10](-[c:11]2[c:12]([F:13])[cH:14][cH:15][cH:16][cH:17]2)[n:18]1\"}"
},
"children": [
{
"id": "cmisbzzql00bm19ddcyab4po9",
"routeId": "cmisbzzql00bk19ddgarxjroc",
"moleculeId": "qfctl7qc4jcrfmkz2e4estin",
"parentId": "cmisbzzql00bl19ddtaszbweq",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "qfctl7qc4jcrfmkz2e4estin",
"inchikey": "INQOMBQAUSQDDS-UHFFFAOYSA-N",
"smiles": "CI"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzzqm00bn19dd9n3qu0e9",
"routeId": "cmisbzzql00bk19ddgarxjroc",
"moleculeId": "at8f8lfcofacxfoxwh1cwp0m",
"parentId": "cmisbzzql00bl19ddtaszbweq",
"reactionStepId": "f9at8qov6cxdluit36n50gam",
"isLeaf": false,
"molecule": {
"id": "at8f8lfcofacxfoxwh1cwp0m",
"inchikey": "DGEVJUSBZNDMSS-UHFFFAOYSA-N",
"smiles": "O=c1nc(-c2ccccc2F)c2ccsc2[nH]1"
},
"reactionStep": {
"id": "f9at8qov6cxdluit36n50gam",
"reactionHash": "98a8b5c8b61ee845b369f47449b9c1a3689493f59196cb7f0b717566ff2e1726",
"template": null,
"metadata": "{\"ID\":\"US03957783;;7119\",\"rsmi\":\"CCO[C:2](=[O:1])[NH2:3].O=[C:4]([c:5]1[c:6]([F:7])[cH:8][cH:9][cH:10][cH:11]1)[c:12]1[c:13]([NH2:14])[s:15][cH:16][cH:17]1>CC(C)=O.Cl.Cl.[Zn+2]>[O:1]=[c:2]1[n:3][c:4](-[c:5]2[c:6]([F:7])[cH:8][cH:9][cH:10][cH:11]2)[c:12]2[c:13]([nH:14]1)[s:15][cH:16][cH:17]2\"}"
},
"children": [
{
"id": "cmisbzzqm00bo19ddfat8n1mv",
"routeId": "cmisbzzql00bk19ddgarxjroc",
"moleculeId": "xmdkjgytg1zqkp7i5p4mutpc",
"parentId": "cmisbzzqm00bn19dd9n3qu0e9",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "xmdkjgytg1zqkp7i5p4mutpc",
"inchikey": "JOYRKODLDBILNP-UHFFFAOYSA-N",
"smiles": "CCOC(N)=O"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzzqm00bp19ddsnsosrd8",
"routeId": "cmisbzzql00bk19ddgarxjroc",
"moleculeId": "swmprcdymed64d3r4mfna42a",
"parentId": "cmisbzzqm00bn19dd9n3qu0e9",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "swmprcdymed64d3r4mfna42a",
"inchikey": "BOVQHSNGZZKMTM-UHFFFAOYSA-N",
"smiles": "Nc1sccc1C(=O)c1ccccc1F"
},
"reactionStep": null,
"children": []
}
]
}
]
}
}