Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
OB(O)c1ccnc2c1cnn2-c1ccc(F)cc1
InChiKey
KGLJRFJPYKNGNJ-UHFFFAOYSA-N
Route Content Hash
6b1d61a90a8a57f6eda03dcb5005bb3d8e378ba5f39d56a6be96af4019125fde
Route Signature
04fa2207e8235ba86f54003f2d86a1e18ffc6f1700970ad5f4cea8213c5dd5f0
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": "cmisc09x400697qdd9nwmtqej",
"signature": "04fa2207e8235ba86f54003f2d86a1e18ffc6f1700970ad5f4cea8213c5dd5f0",
"contentHash": "6b1d61a90a8a57f6eda03dcb5005bb3d8e378ba5f39d56a6be96af4019125fde",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc09x400687qddaegp2knj",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-09246",
"moleculeId": "hdlfzydr0091itfmhz83fcuv",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "hdlfzydr0091itfmhz83fcuv",
"inchikey": "KGLJRFJPYKNGNJ-UHFFFAOYSA-N",
"smiles": "OB(O)c1ccnc2c1cnn2-c1ccc(F)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc09x4006a7qdd8yqcn436",
"routeId": "cmisc09x400697qdd9nwmtqej",
"moleculeId": "hdlfzydr0091itfmhz83fcuv",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130231354A1;0178;1417245\",\"rsmi\":\"CC1(C)OB([B:2]2[O:1]C(C)(C)C(C)(C)[O:3]2)OC1(C)C.I[c:4]1[c:5]2[cH:6][n:7][n:8](-[c:9]3[cH:10][cH:11][c:12]([F:13])[cH:14][cH:15]3)[c:16]2[n:17][cH:18][cH:19]1>CC(=O)O.CS(C)=O.[K+]>[OH:1][B:2]([OH:3])[c:4]1[c:5]2[cH:6][n:7][n:8](-[c:9]3[cH:10][cH:11][c:12]([F:13])[cH:14][cH:15]3)[c:16]2[n:17][cH:18][cH:19]1\"}",
"molecule": {
"id": "hdlfzydr0091itfmhz83fcuv",
"inchikey": "KGLJRFJPYKNGNJ-UHFFFAOYSA-N",
"smiles": "OB(O)c1ccnc2c1cnn2-c1ccc(F)cc1"
},
"children": [
{
"id": "cmisc09x5006b7qddcllrfmu7",
"routeId": "cmisc09x400697qdd9nwmtqej",
"moleculeId": "i3n48q7plwaq0oz9th5dsywf",
"parentId": "cmisc09x4006a7qdd8yqcn436",
"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": "cmisc09x5006c7qddsmokzmdx",
"routeId": "cmisc09x400697qdd9nwmtqej",
"moleculeId": "osqs5z3mk8kynq3ktdluvncs",
"parentId": "cmisc09x4006a7qdd8yqcn436",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130231354A1;0172;1417243\",\"rsmi\":\"O=[CH:8][c:9]1[c:10]([I:11])[cH:12][cH:13][n:14][c:15]1F.[F:1][c:2]1[cH:3][cH:4][c:5]([NH:6][NH2:7])[cH:16][cH:17]1>CN1CCCC1=O>[F:1][c:2]1[cH:3][cH:4][c:5](-[n:6]2[n:7][cH:8][c:9]3[c:10]([I:11])[cH:12][cH:13][n:14][c:15]23)[cH:16][cH:17]1\"}",
"molecule": {
"id": "osqs5z3mk8kynq3ktdluvncs",
"inchikey": "PCDNJPXIKCWEFM-UHFFFAOYSA-N",
"smiles": "Fc1ccc(-n2ncc3c(I)ccnc32)cc1"
},
"children": [
{
"id": "cmisc09x5006d7qddjvlx5cnv",
"routeId": "cmisc09x400697qdd9nwmtqej",
"moleculeId": "osovl4gfhckgd1o4ova15p00",
"parentId": "cmisc09x5006c7qddsmokzmdx",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "osovl4gfhckgd1o4ova15p00",
"inchikey": "ZXBMIRYQUFQQNX-UHFFFAOYSA-N",
"smiles": "NNc1ccc(F)cc1"
},
"children": []
},
{
"id": "cmisc09x5006e7qdduyri6hix",
"routeId": "cmisc09x400697qdd9nwmtqej",
"moleculeId": "kde2yjyt80fy06rs664cucrt",
"parentId": "cmisc09x5006c7qddsmokzmdx",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "kde2yjyt80fy06rs664cucrt",
"inchikey": "VONGIOGTLFSXDE-UHFFFAOYSA-N",
"smiles": "O=Cc1c(I)ccnc1F"
},
"children": []
}
]
}
]
}
}