Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCCCCCCCCN1CCNCC1
InChiKey
UUWUIWUPMVSNGJ-UHFFFAOYSA-N
Route Content Hash
738e5d8889dc896fd2278b4d5d57b4adcf95305501a0a9ae3ea340fac550662d
Route Signature
925f22c7e5ea13b78c23d3c1656d82467af1384f9c9e0de59a53085718c0f0b4
Synthesis route with 3 steps
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Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzy1012x19dd8k6b8quz",
"signature": "925f22c7e5ea13b78c23d3c1656d82467af1384f9c9e0de59a53085718c0f0b4",
"contentHash": "738e5d8889dc896fd2278b4d5d57b4adcf95305501a0a9ae3ea340fac550662d",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0cvj00ota8dd5qjxs259",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-07773",
"moleculeId": "q9nnr324rw7my3z1hctm28a8",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "q9nnr324rw7my3z1hctm28a8",
"inchikey": "UUWUIWUPMVSNGJ-UHFFFAOYSA-N",
"smiles": "CCCCCCCCCCN1CCNCC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzy2012y19ddwpyerv7n",
"routeId": "cmisbzzy1012x19dd8k6b8quz",
"moleculeId": "q9nnr324rw7my3z1hctm28a8",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04036828;;27773\",\"rsmi\":\"CCOC(=O)[N:14]1[CH2:13][CH2:12][N:11]([CH2:10][CH2:9][CH2:8][CH2:7][CH2:6][CH2:5][CH2:4][CH2:3][CH2:2][CH3:1])[CH2:16][CH2:15]1>Cl>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][N:11]1[CH2:12][CH2:13][NH:14][CH2:15][CH2:16]1\"}",
"molecule": {
"id": "q9nnr324rw7my3z1hctm28a8",
"inchikey": "UUWUIWUPMVSNGJ-UHFFFAOYSA-N",
"smiles": "CCCCCCCCCCN1CCNCC1"
},
"children": [
{
"id": "cmisbzzy2012z19ddiuogbuj6",
"routeId": "cmisbzzy1012x19dd8k6b8quz",
"moleculeId": "pi5piu6hu8sqlbl9mlvy8b9l",
"parentId": "cmisbzzy2012y19ddwpyerv7n",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04036828;;27772\",\"rsmi\":\"CS(=O)(=O)O[CH2:10][CH2:9][CH2:8][CH2:7][CH2:6][CH2:5][CH2:4][CH2:3][CH2:2][CH3:1].[NH:11]1[CH2:12][CH2:13][N:14]([C:15](=[O:16])[O:17][CH2:18][CH3:19])[CH2:20][CH2:21]1>CCO.CCOCC.O.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][N:11]1[CH2:12][CH2:13][N:14]([C:15](=[O:16])[O:17][CH2:18][CH3:19])[CH2:20][CH2:21]1\"}",
"molecule": {
"id": "pi5piu6hu8sqlbl9mlvy8b9l",
"inchikey": "JVOVZRZWICUORT-UHFFFAOYSA-N",
"smiles": "CCCCCCCCCCN1CCN(C(=O)OCC)CC1"
},
"children": [
{
"id": "cmisbzzy2013019dd4hbyxcq0",
"routeId": "cmisbzzy1012x19dd8k6b8quz",
"moleculeId": "ihrfems3qrwopoau5f87xrx2",
"parentId": "cmisbzzy2012z19ddiuogbuj6",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04036828;;27771\",\"rsmi\":\"Cl[S:12]([CH3:13])(=[O:14])=[O:15].[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][OH:11]>CCCCCC.Cc1cc(C)nc(C)c1>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][O:11][S:12]([CH3:13])(=[O:14])=[O:15]\"}",
"molecule": {
"id": "ihrfems3qrwopoau5f87xrx2",
"inchikey": "AGHOUEDRPDQZBI-UHFFFAOYSA-N",
"smiles": "CCCCCCCCCCOS(C)(=O)=O"
},
"children": [
{
"id": "cmisbzzy2013219dds70qb26f",
"routeId": "cmisbzzy1012x19dd8k6b8quz",
"moleculeId": "q8xxzpovi0nfun0oze5469it",
"parentId": "cmisbzzy2013019dd4hbyxcq0",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "q8xxzpovi0nfun0oze5469it",
"inchikey": "MWKFXSUHUHTGQN-UHFFFAOYSA-N",
"smiles": "CCCCCCCCCCO"
},
"children": []
},
{
"id": "cmisbzzy2013319ddf02r835h",
"routeId": "cmisbzzy1012x19dd8k6b8quz",
"moleculeId": "c4pcpmqw6bjh3g6q0hshj5f3",
"parentId": "cmisbzzy2013019dd4hbyxcq0",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "c4pcpmqw6bjh3g6q0hshj5f3",
"inchikey": "QARBMVPHQWIHKH-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Cl"
},
"children": []
}
]
},
{
"id": "cmisbzzy2013119ddh6txvimw",
"routeId": "cmisbzzy1012x19dd8k6b8quz",
"moleculeId": "mx17u85rby9jnd4cy1rm542u",
"parentId": "cmisbzzy2012z19ddiuogbuj6",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "mx17u85rby9jnd4cy1rm542u",
"inchikey": "LNOQURRKNJKKBU-UHFFFAOYSA-N",
"smiles": "CCOC(=O)N1CCNCC1"
},
"children": []
}
]
}
]
}
}