Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1ccc2c(N)nc(N)nc21
InChiKey
PLDAMRBUPCEOQR-NBYAQTDISA-N
Route Signature
737e31fa41607950a509977fd839e1cf48535f998887a2404b01964f73aa790a
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_fe94a62608deb5a5a5c3d970",
"signature": "737e31fa41607950a509977fd839e1cf48535f998887a2404b01964f73aa790a",
"contentHash": "7fef461cd55d3f37447b66dcfd6c70b218a61f633753dc59fbdee2c9abe5045b",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_328f6ffdb732402c71a65799",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-144/190",
"moleculeId": "sa_f2980bf5215654b6aee75115",
"smiles": "C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1ccc2c(N)nc(N)nc21",
"routeLength": 3,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_f2980bf5215654b6aee75115",
"inchikey": "PLDAMRBUPCEOQR-NBYAQTDISA-N",
"smiles": "C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1ccc2c(N)nc(N)nc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "19805",
"routeId": "sa_fe94a62608deb5a5a5c3d970",
"moleculeId": "sa_f2980bf5215654b6aee75115",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_f2980bf5215654b6aee75115",
"inchikey": "PLDAMRBUPCEOQR-NBYAQTDISA-N",
"smiles": "C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1ccc2c(N)nc(N)nc21"
},
"smiles": "C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1ccc2c(N)nc(N)nc21",
"reactionStepId": "sa_45491596e17e2f2e70ef6eda",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_45491596e17e2f2e70ef6eda",
"reactionHash": "dc060c518e334011715040ee75222ff2fba61dd0a08de2aabd0a7dd8c37a3699"
},
"children": [
{
"id": "19806",
"routeId": "sa_fe94a62608deb5a5a5c3d970",
"moleculeId": "sa_06eaeb909ca21ab5a4837a8e",
"parentId": "19805",
"isLeaf": false,
"molecule": {
"id": "sa_06eaeb909ca21ab5a4837a8e",
"inchikey": "OAWWCCPHVXICLX-NBYAQTDISA-N",
"smiles": "C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1ccc2c(Cl)nc(N)nc21"
},
"smiles": "C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1ccc2c(Cl)nc(N)nc21",
"reactionStepId": "sa_b984b2e07fe8fab5794e6cea",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_b984b2e07fe8fab5794e6cea",
"reactionHash": "487bc19a19a2b4de11a70d7d8ab4ec4fcdb2a60d2e5bd4d671008005eae2db0c"
},
"children": [
{
"id": "19807",
"routeId": "sa_fe94a62608deb5a5a5c3d970",
"moleculeId": "sa_36b8a2d86a76bacab44a7574",
"parentId": "19806",
"isLeaf": false,
"molecule": {
"id": "sa_36b8a2d86a76bacab44a7574",
"inchikey": "BMBRSDPNGUOYMI-LXRCUPKFSA-N",
"smiles": "C[C@@]1(O)[C@H](OCc2ccc(Cl)cc2Cl)[C@@H](COCc2ccc(Cl)cc2Cl)O[C@H]1n1ccc2c(Cl)nc(N)nc21"
},
"smiles": "C[C@@]1(O)[C@H](OCc2ccc(Cl)cc2Cl)[C@@H](COCc2ccc(Cl)cc2Cl)O[C@H]1n1ccc2c(Cl)nc(N)nc21",
"reactionStepId": "sa_5738a5334237999cf0b67133",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_5738a5334237999cf0b67133",
"reactionHash": "0525ccb8dcdeef0328e5207aa5e01e818c3876822b056f5625d924c180db436c"
},
"children": [
{
"id": "19808",
"routeId": "sa_fe94a62608deb5a5a5c3d970",
"moleculeId": "sa_938eb4aadb5f901a5b3aa10d",
"parentId": "19807",
"isLeaf": true,
"molecule": {
"id": "sa_938eb4aadb5f901a5b3aa10d",
"inchikey": "VIVLSUIQHWGALQ-UHFFFAOYSA-N",
"smiles": "N=c1[nH]c2nccc-2c(Cl)[nH]1"
},
"smiles": "Nc1nc(Cl)c2cc[nH]c2n1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19809",
"routeId": "sa_fe94a62608deb5a5a5c3d970",
"moleculeId": "sa_8d85ce24c9e7e40246b0cec5",
"parentId": "19807",
"isLeaf": true,
"molecule": {
"id": "sa_8d85ce24c9e7e40246b0cec5",
"inchikey": "WYPCSQZGBZNWBF-MXEMCNAFSA-N",
"smiles": "CO[C@H]1O[C@H](COCc2ccc(Cl)cc2Cl)[C@@H](OCc2ccc(Cl)cc2Cl)[C@@]1(C)O"
},
"smiles": "CO[C@H]1O[C@H](COCc2ccc(Cl)cc2Cl)[C@@H](OCc2ccc(Cl)cc2Cl)[C@@]1(C)O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "19810",
"routeId": "sa_fe94a62608deb5a5a5c3d970",
"moleculeId": "sa_c9679fdd876f32f86b77fb69",
"parentId": "19805",
"isLeaf": true,
"molecule": {
"id": "sa_c9679fdd876f32f86b77fb69",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"smiles": "N",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}