Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(O)c1ccc([N+](=O)[O-])c(Nc2ccc(F)cc2F)c1
InChiKey
UDDKYKRJPWPRMS-UHFFFAOYSA-N
Route Content Hash
2d032fac184cc1bc6d78947954346a4330f2b172de30cb5a7f1083a04c3eeceb
Route Signature
827f8f331663406e10817dbc14dff133cb059d107de753681b164049b40e06c8
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": "cmisbzzss00js19dd29796awk",
"signature": "827f8f331663406e10817dbc14dff133cb059d107de753681b164049b40e06c8",
"contentHash": "2d032fac184cc1bc6d78947954346a4330f2b172de30cb5a7f1083a04c3eeceb",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisbzzsr00jr19ddz3tz2dio",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-08816",
"moleculeId": "lidrt2cw17jgdf15i9uyxhxz",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "lidrt2cw17jgdf15i9uyxhxz",
"inchikey": "UDDKYKRJPWPRMS-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ccc([N+](=O)[O-])c(Nc2ccc(F)cc2F)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzss00jt19ddhy4x6z2k",
"routeId": "cmisbzzss00js19dd29796awk",
"moleculeId": "lidrt2cw17jgdf15i9uyxhxz",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05034417;;234677\",\"rsmi\":\"CC[OH:3].N#[C:2][c:4]1[cH:5][c:6]([NH:7][c:8]2[c:9]([F:10])[cH:11][c:12]([F:13])[cH:14][cH:15]2)[c:16]([N+:17](=[O:18])[O-:19])[cH:20][cH:21]1.[OH2:1]>Cl.[Na+]>[O:1]=[C:2]([OH:3])[c:4]1[cH:5][c:6]([NH:7][c:8]2[c:9]([F:10])[cH:11][c:12]([F:13])[cH:14][cH:15]2)[c:16]([N+:17](=[O:18])[O-:19])[cH:20][cH:21]1\"}",
"molecule": {
"id": "lidrt2cw17jgdf15i9uyxhxz",
"inchikey": "UDDKYKRJPWPRMS-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ccc([N+](=O)[O-])c(Nc2ccc(F)cc2F)c1"
},
"children": [
{
"id": "cmisbzzss00ju19dd15qetj74",
"routeId": "cmisbzzss00js19dd29796awk",
"moleculeId": "i509yw5f6p415a6f7h630qex",
"parentId": "cmisbzzss00jt19ddhy4x6z2k",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "i509yw5f6p415a6f7h630qex",
"inchikey": "LFQSCWFLJHTTHZ-UHFFFAOYSA-N",
"smiles": "CCO"
},
"children": []
},
{
"id": "cmisbzzss00jv19ddyd5e35xk",
"routeId": "cmisbzzss00js19dd29796awk",
"moleculeId": "i89odp93edwrqva9t06z4oty",
"parentId": "cmisbzzss00jt19ddhy4x6z2k",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05034417;;234674\",\"rsmi\":\"Cl[c:5]1[cH:4][c:3]([C:2]#[N:1])[cH:20][cH:19][c:15]1[N+:16](=[O:17])[O-:18].[NH2:6][c:7]1[c:8]([F:9])[cH:10][c:11]([F:12])[cH:13][cH:14]1>CCOC(C)=O.O.O=C(O)O.[K+].[K+]>[N:1]#[C:2][c:3]1[cH:4][c:5]([NH:6][c:7]2[c:8]([F:9])[cH:10][c:11]([F:12])[cH:13][cH:14]2)[c:15]([N+:16](=[O:17])[O-:18])[cH:19][cH:20]1\"}",
"molecule": {
"id": "i89odp93edwrqva9t06z4oty",
"inchikey": "HOMGDBSEVARSMI-UHFFFAOYSA-N",
"smiles": "N#Cc1ccc([N+](=O)[O-])c(Nc2ccc(F)cc2F)c1"
},
"children": [
{
"id": "cmisbzzst00jx19ddm2dax3oe",
"routeId": "cmisbzzss00js19dd29796awk",
"moleculeId": "cpjl9z777eeg7bob57bll7g5",
"parentId": "cmisbzzss00jv19ddyd5e35xk",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "cpjl9z777eeg7bob57bll7g5",
"inchikey": "PAIMPYHIOHKXAT-UHFFFAOYSA-N",
"smiles": "N#Cc1ccc([N+](=O)[O-])c(Cl)c1"
},
"children": []
},
{
"id": "cmisbzzst00jy19ddak59s8q5",
"routeId": "cmisbzzss00js19dd29796awk",
"moleculeId": "qxiz22j44f0l128g7tftzeql",
"parentId": "cmisbzzss00jv19ddyd5e35xk",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qxiz22j44f0l128g7tftzeql",
"inchikey": "CEPCPXLLFXPZGW-UHFFFAOYSA-N",
"smiles": "Nc1ccc(F)cc1F"
},
"children": []
}
]
},
{
"id": "cmisbzzss00jw19ddavktnsjz",
"routeId": "cmisbzzss00js19dd29796awk",
"moleculeId": "ubw4bpf4qmrt0k7iiw7sv8pu",
"parentId": "cmisbzzss00jt19ddhy4x6z2k",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ubw4bpf4qmrt0k7iiw7sv8pu",
"inchikey": "XLYOFNOQVPJJNP-UHFFFAOYSA-N",
"smiles": "O"
},
"children": []
}
]
}
}