Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC1(C)OB(c2cc(N)ncc2Cl)OC1(C)C
InChiKey
GCMMCHSTEYEXQA-UHFFFAOYSA-N
Route Content Hash
23ae8efee2cc5a6042886a53ddfc97af2286b0b39989b27006d6c13fc9c95c1f
Route Signature
f6293ba960e35398fbce9a1d56084c21a2f0881537c39a38715554af004db666
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": "cmisbzzqs00ci19ddph5hpmpz",
"signature": "f6293ba960e35398fbce9a1d56084c21a2f0881537c39a38715554af004db666",
"contentHash": "23ae8efee2cc5a6042886a53ddfc97af2286b0b39989b27006d6c13fc9c95c1f",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0cqx0080a8dddeaijbgw",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-06580",
"moleculeId": "exrr69g3xpng8fizx1gz3uzc",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "exrr69g3xpng8fizx1gz3uzc",
"inchikey": "GCMMCHSTEYEXQA-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(c2cc(N)ncc2Cl)OC1(C)C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisbzzqs00cj19dd4pr75uw4",
"routeId": "cmisbzzqs00ci19ddph5hpmpz",
"moleculeId": "exrr69g3xpng8fizx1gz3uzc",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140275011A1;1784;1580537\",\"rsmi\":\"Br[c:6]1[cH:7][c:8]([NH2:9])[n:10][cH:11][c:12]1[Cl:13].CC1(C)OB([B:5]2[O:4][C:2]([CH3:1])([CH3:3])[C:15]([CH3:16])([CH3:17])[O:14]2)OC1(C)C>CC(=O)O.CN(C)C=O.ClCCl.Cl[Pd]Cl.[Fe+2].[K+]>[CH3:1][C:2]1([CH3:3])[O:4][B:5]([c:6]2[cH:7][c:8]([NH2:9])[n:10][cH:11][c:12]2[Cl:13])[O:14][C:15]1([CH3:16])[CH3:17]\"}",
"molecule": {
"id": "exrr69g3xpng8fizx1gz3uzc",
"inchikey": "GCMMCHSTEYEXQA-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(c2cc(N)ncc2Cl)OC1(C)C"
},
"children": [
{
"id": "cmisbzzqs00ck19dd5bb90dkq",
"routeId": "cmisbzzqs00ci19ddph5hpmpz",
"moleculeId": "i3n48q7plwaq0oz9th5dsywf",
"parentId": "cmisbzzqs00cj19dd4pr75uw4",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "i3n48q7plwaq0oz9th5dsywf",
"inchikey": "IPWKHHSGDUIRAH-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C"
},
"children": []
},
{
"id": "cmisbzzqs00cl19ddfuxomdv6",
"routeId": "cmisbzzqs00ci19ddph5hpmpz",
"moleculeId": "lxe8dejts48sprcs4zql81eg",
"parentId": "cmisbzzqs00cj19dd4pr75uw4",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140275011A1;1521;1580500\",\"rsmi\":\"O=C1CCC(=O)N1[Cl:6].[NH2:1][c:2]1[n:3][cH:4][cH:5][c:7]([Br:8])[cH:9]1>CN(C)C=O.[Na+].O>[NH2:1][c:2]1[n:3][cH:4][c:5]([Cl:6])[c:7]([Br:8])[cH:9]1\"}",
"molecule": {
"id": "lxe8dejts48sprcs4zql81eg",
"inchikey": "VIZMARKIEQIMIG-UHFFFAOYSA-N",
"smiles": "Nc1cc(Br)c(Cl)cn1"
},
"children": [
{
"id": "cmisbzzqs00cm19ddkvsen7ix",
"routeId": "cmisbzzqs00ci19ddph5hpmpz",
"moleculeId": "ojmb0hzcir4tns6s5yirpi4o",
"parentId": "cmisbzzqs00cl19ddfuxomdv6",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ojmb0hzcir4tns6s5yirpi4o",
"inchikey": "BAQKUNMKVAPWGU-UHFFFAOYSA-N",
"smiles": "Nc1cc(Br)ccn1"
},
"children": []
},
{
"id": "cmisbzzqt00cn19ddzuedfgkp",
"routeId": "cmisbzzqs00ci19ddph5hpmpz",
"moleculeId": "vox5yuq59rybvkh246qo7jdj",
"parentId": "cmisbzzqs00cl19ddfuxomdv6",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "vox5yuq59rybvkh246qo7jdj",
"inchikey": "JRNVZBWKYDBUCA-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Cl"
},
"children": []
}
]
}
]
}
}