Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCN(CC)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1OC
InChiKey
KDVKWNMVGUPUFR-UHFFFAOYSA-N
Route Content Hash
44a6b18795ae9afe60ef01fc8ece52cde22fe069d48c4edb6640dfc71e5bee12
Route Signature
7dae775b719dd71eb8ee5bfc19d1e728be49790f3dd58101608eac968141e812
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": "cmisc09ww005r7qddl6wiygfp",
"signature": "7dae775b719dd71eb8ee5bfc19d1e728be49790f3dd58101608eac968141e812",
"contentHash": "44a6b18795ae9afe60ef01fc8ece52cde22fe069d48c4edb6640dfc71e5bee12",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc09ww005q7qddv19md5st",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-09293",
"moleculeId": "lozv2mh2hefpjy5uf3y29kut",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "lozv2mh2hefpjy5uf3y29kut",
"inchikey": "KDVKWNMVGUPUFR-UHFFFAOYSA-N",
"smiles": "CCN(CC)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1OC"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc09wx005s7qdd1idez9ml",
"routeId": "cmisc09ww005r7qddl6wiygfp",
"moleculeId": "lozv2mh2hefpjy5uf3y29kut",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070244156A1;0623;507678\",\"rsmi\":\"Br[CH2:8][C:6]([N:3]([CH2:2][CH3:1])[CH2:4][CH3:5])=[O:7].Cl[S:17](=[O:18])(=[O:19])[c:20]1[c:21]([O:22][CH3:23])[cH:24][c:25]([CH3:26])[cH:27][cH:28]1.[NH2:9][c:10]1[cH:11][cH:12][c:13]([CH3:14])[cH:15][cH:16]1>>[CH3:1][CH2:2][N:3]([CH2:4][CH3:5])[C:6](=[O:7])[CH2:8][N:9]([c:10]1[cH:11][cH:12][c:13]([CH3:14])[cH:15][cH:16]1)[S:17](=[O:18])(=[O:19])[c:20]1[c:21]([O:22][CH3:23])[cH:24][c:25]([CH3:26])[cH:27][cH:28]1\"}",
"molecule": {
"id": "lozv2mh2hefpjy5uf3y29kut",
"inchikey": "KDVKWNMVGUPUFR-UHFFFAOYSA-N",
"smiles": "CCN(CC)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1OC"
},
"children": [
{
"id": "cmisc09wx005t7qdddp60271g",
"routeId": "cmisc09ww005r7qddl6wiygfp",
"moleculeId": "g86egopgzj1hhtn8sizkx95e",
"parentId": "cmisc09wx005s7qdd1idez9ml",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070244156A1;0617;507676\",\"rsmi\":\"Br[C:6](=[O:7])[CH2:8][Br:9].[CH3:1][CH2:2][NH:3][CH2:4][CH3:5]>C1CCOC1.CCN(C(C)C)C(C)C.CCOC(C)=O.O>[CH3:1][CH2:2][N:3]([CH2:4][CH3:5])[C:6](=[O:7])[CH2:8][Br:9]\"}",
"molecule": {
"id": "g86egopgzj1hhtn8sizkx95e",
"inchikey": "LHNPENNQGSGOTO-UHFFFAOYSA-N",
"smiles": "CCN(CC)C(=O)CBr"
},
"children": [
{
"id": "cmisc09wx005w7qddv5awirpd",
"routeId": "cmisc09ww005r7qddl6wiygfp",
"moleculeId": "poyj32g9a03w8n19b3obza2i",
"parentId": "cmisc09wx005t7qdddp60271g",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "poyj32g9a03w8n19b3obza2i",
"inchikey": "HPNMFZURTQLUMO-UHFFFAOYSA-N",
"smiles": "CCNCC"
},
"children": []
},
{
"id": "cmisc09wx005x7qddik5fdy0j",
"routeId": "cmisc09ww005r7qddl6wiygfp",
"moleculeId": "ek3buynwxwogwp4e7e9undrf",
"parentId": "cmisc09wx005t7qdddp60271g",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ek3buynwxwogwp4e7e9undrf",
"inchikey": "LSTRKXWIZZZYAS-UHFFFAOYSA-N",
"smiles": "O=C(Br)CBr"
},
"children": []
}
]
},
{
"id": "cmisc09wx005u7qddr87qxcaf",
"routeId": "cmisc09ww005r7qddl6wiygfp",
"moleculeId": "n43mxfm7dbavg9r5fjljgm38",
"parentId": "cmisc09wx005s7qdd1idez9ml",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "n43mxfm7dbavg9r5fjljgm38",
"inchikey": "BEDNMYGUVYQPTP-UHFFFAOYSA-N",
"smiles": "COc1cc(C)ccc1S(=O)(=O)Cl"
},
"children": []
},
{
"id": "cmisc09wx005v7qdd27rr78m2",
"routeId": "cmisc09ww005r7qddl6wiygfp",
"moleculeId": "anqjuzxm7s0lawefkczyo5g2",
"parentId": "cmisc09wx005s7qdd1idez9ml",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "anqjuzxm7s0lawefkczyo5g2",
"inchikey": "RZXMPPFPUUCRFN-UHFFFAOYSA-N",
"smiles": "Cc1ccc(N)cc1"
},
"children": []
}
]
}
}