Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(Nc1cccc(Cl)c1)N1CCc2[nH]nc(C(=O)N3CC(F)CO3)c2C1
InChiKey
QNYFGOJGIJLPEY-UHFFFAOYSA-N
Route Content Hash
8964aa3f9f8b7e012b8b66c4f567c784eba2727a27c9b0278a45b9be5acbdc81
Route Signature
f8103921004893bc400820189024817553133454e7b2278502111d01f4235a65
Synthesis route with 3 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzswg00b8xvddl6zt3l7w",
"signature": "f8103921004893bc400820189024817553133454e7b2278502111d01f4235a65",
"contentHash": "8964aa3f9f8b7e012b8b66c4f567c784eba2727a27c9b0278a45b9be5acbdc81",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisbzswg00b7xvdd71pzpyxj",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-027/190",
"moleculeId": "bnyus7inpywg9a6a6xnn2wnl",
"routeLength": 3,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "bnyus7inpywg9a6a6xnn2wnl",
"inchikey": "QNYFGOJGIJLPEY-UHFFFAOYSA-N",
"smiles": "O=C(Nc1cccc(Cl)c1)N1CCc2[nH]nc(C(=O)N3CC(F)CO3)c2C1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzswh00b9xvddr2zuxtvo",
"routeId": "cmisbzswg00b8xvddl6zt3l7w",
"moleculeId": "bnyus7inpywg9a6a6xnn2wnl",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "bnyus7inpywg9a6a6xnn2wnl",
"inchikey": "QNYFGOJGIJLPEY-UHFFFAOYSA-N",
"smiles": "O=C(Nc1cccc(Cl)c1)N1CCc2[nH]nc(C(=O)N3CC(F)CO3)c2C1"
},
"children": [
{
"id": "cmisbzswh00baxvddzypdjo88",
"routeId": "cmisbzswg00b8xvddl6zt3l7w",
"moleculeId": "l94qp80fst2wduzxed16aj3q",
"parentId": "cmisbzswh00b9xvddr2zuxtvo",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "l94qp80fst2wduzxed16aj3q",
"inchikey": "CSJLBAMHHLJAAS-UHFFFAOYSA-N",
"smiles": "CCN(CC)S(F)(F)F"
},
"children": []
},
{
"id": "cmisbzswh00bbxvddvbqh6aov",
"routeId": "cmisbzswg00b8xvddl6zt3l7w",
"moleculeId": "ydw3awjxu3hfc4vi8hobilip",
"parentId": "cmisbzswh00b9xvddr2zuxtvo",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "ydw3awjxu3hfc4vi8hobilip",
"inchikey": "JHDMZQULAJZELV-UHFFFAOYSA-N",
"smiles": "O=C(Nc1cccc(Cl)c1)N1CCc2[nH]nc(C(=O)N3CC(O)CO3)c2C1"
},
"children": [
{
"id": "cmisbzswh00bcxvddtgskqrd3",
"routeId": "cmisbzswg00b8xvddl6zt3l7w",
"moleculeId": "c9em0ppfoy13wcc0qkvk16l2",
"parentId": "cmisbzswh00bbxvddvbqh6aov",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "c9em0ppfoy13wcc0qkvk16l2",
"inchikey": "YWMWCCKZTBJBJV-UHFFFAOYSA-N",
"smiles": "O=C(O)c1n[nH]c2c1CN(C(=O)Nc1cccc(Cl)c1)CC2"
},
"children": [
{
"id": "cmisbzswi00bexvddxxd3nkii",
"routeId": "cmisbzswg00b8xvddl6zt3l7w",
"moleculeId": "rzhchrl88uwu5gclemz5ax8l",
"parentId": "cmisbzswh00bcxvddtgskqrd3",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "rzhchrl88uwu5gclemz5ax8l",
"inchikey": "SUUNXJMHBFNPRI-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1n[nH]c2c1CN(C(=O)Nc1cccc(Cl)c1)CC2"
},
"children": []
}
]
},
{
"id": "cmisbzswh00bdxvddicz5ioww",
"routeId": "cmisbzswg00b8xvddl6zt3l7w",
"moleculeId": "ibs1f32dwd290knggmwfox35",
"parentId": "cmisbzswh00bbxvddvbqh6aov",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ibs1f32dwd290knggmwfox35",
"inchikey": "BBWJIHMTJCJDKJ-UHFFFAOYSA-N",
"smiles": "OC1CNOC1"
},
"children": []
}
]
}
]
}
}