Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOC(=O)/C(N)=N/Nc1cc(Cl)ccc1[N+](=O)[O-]
InChiKey
XJRSNMWCESVCJM-UHFFFAOYSA-N
Route Content Hash
db1c27ab1b290e10494dfaf686c40ff263b8a6e2f30315370de97d18809997e7
Route Signature
7894f832eae20a94bcb4da5095f61c65dc164778620be7fa038b6497647228eb
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": "cmisbzt1w00wzxvddi6veko4q",
"signature": "7894f832eae20a94bcb4da5095f61c65dc164778620be7fa038b6497647228eb",
"contentHash": "db1c27ab1b290e10494dfaf686c40ff263b8a6e2f30315370de97d18809997e7",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisbzt1w00wyxvdd5jkog4y3",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-078/190",
"moleculeId": "wdurxtvc8jonke2ri1yk0kf9",
"routeLength": 2,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "wdurxtvc8jonke2ri1yk0kf9",
"inchikey": "XJRSNMWCESVCJM-UHFFFAOYSA-N",
"smiles": "CCOC(=O)/C(N)=N/Nc1cc(Cl)ccc1[N+](=O)[O-]"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzt1x00x0xvddfd0ok2vv",
"routeId": "cmisbzt1w00wzxvddi6veko4q",
"moleculeId": "wdurxtvc8jonke2ri1yk0kf9",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "wdurxtvc8jonke2ri1yk0kf9",
"inchikey": "XJRSNMWCESVCJM-UHFFFAOYSA-N",
"smiles": "CCOC(=O)/C(N)=N/Nc1cc(Cl)ccc1[N+](=O)[O-]"
},
"children": [
{
"id": "cmisbzt1x00x1xvddj4syog56",
"routeId": "cmisbzt1w00wzxvddi6veko4q",
"moleculeId": "kf7616bqaly37s7xzwlaexd0",
"parentId": "cmisbzt1x00x0xvddfd0ok2vv",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "kf7616bqaly37s7xzwlaexd0",
"inchikey": "AXUFTMRXBIFMNM-ZROIWOOFSA-N",
"smiles": "CCOC(=O)/C(Cl)=N/Nc1cc(Cl)ccc1[N+](=O)[O-]"
},
"children": [
{
"id": "cmisbzt1x00x3xvddop4uadoj",
"routeId": "cmisbzt1w00wzxvddi6veko4q",
"moleculeId": "x4az15810rdumrr9oldipvd2",
"parentId": "cmisbzt1x00x1xvddj4syog56",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "x4az15810rdumrr9oldipvd2",
"inchikey": "RDULEYWUGKOCMR-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(Cl)C(C)=O"
},
"children": []
},
{
"id": "cmisbzt1x00x4xvdde0m0l899",
"routeId": "cmisbzt1w00wzxvddi6veko4q",
"moleculeId": "ewv67uhljsprutze4d57vucd",
"parentId": "cmisbzt1x00x1xvddj4syog56",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ewv67uhljsprutze4d57vucd",
"inchikey": "ZCWXYZBQDNFULS-UHFFFAOYSA-N",
"smiles": "Nc1cc(Cl)ccc1[N+](=O)[O-]"
},
"children": []
},
{
"id": "cmisbzt1x00x5xvddgo4l1t6h",
"routeId": "cmisbzt1w00wzxvddi6veko4q",
"moleculeId": "s969cstcq0vrqvl35fkdnroy",
"parentId": "cmisbzt1x00x1xvddj4syog56",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "s969cstcq0vrqvl35fkdnroy",
"inchikey": "IOVCWXUNBOPUCH-UHFFFAOYSA-M",
"smiles": "O=N[O-]"
},
"children": []
}
]
},
{
"id": "cmisbzt1x00x2xvddd6upyvnc",
"routeId": "cmisbzt1w00wzxvddi6veko4q",
"moleculeId": "f8e2zb4tye7yqtxjpdjfu06c",
"parentId": "cmisbzt1x00x0xvddfd0ok2vv",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "f8e2zb4tye7yqtxjpdjfu06c",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"children": []
}
]
}
}