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
263fc5c9c8aadca1684d87d9c21108d786e9b365a43282a161a810f5ac1e9581
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzt8601okxvdd83jisx8a",
"signature": "263fc5c9c8aadca1684d87d9c21108d786e9b365a43282a161a810f5ac1e9581",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisbzt8601ojxvdd7e4d9478",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-144/190",
"moleculeId": "d2nct2kvhlddphcz0m2rq0vf",
"routeLength": 3,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "d2nct2kvhlddphcz0m2rq0vf",
"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": "cmisbzt8601olxvdd246nehfh",
"routeId": "cmisbzt8601okxvdd83jisx8a",
"moleculeId": "d2nct2kvhlddphcz0m2rq0vf",
"parentId": null,
"reactionStepId": "giqt215j512osg45g3c1n14x",
"isLeaf": false,
"molecule": {
"id": "d2nct2kvhlddphcz0m2rq0vf",
"inchikey": "PLDAMRBUPCEOQR-NBYAQTDISA-N",
"smiles": "C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1ccc2c(N)nc(N)nc21"
},
"reactionStep": {
"id": "giqt215j512osg45g3c1n14x",
"reactionHash": "dc060c518e334011715040ee75222ff2fba61dd0a08de2aabd0a7dd8c37a3699",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt8701omxvddyc0q4fxk",
"routeId": "cmisbzt8601okxvdd83jisx8a",
"moleculeId": "x9vy7s34f3o4h49ol3b6mg5x",
"parentId": "cmisbzt8601olxvdd246nehfh",
"reactionStepId": "a3juhb3bz8x9hjt6fnyolyor",
"isLeaf": false,
"molecule": {
"id": "x9vy7s34f3o4h49ol3b6mg5x",
"inchikey": "OAWWCCPHVXICLX-NBYAQTDISA-N",
"smiles": "C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1ccc2c(Cl)nc(N)nc21"
},
"reactionStep": {
"id": "a3juhb3bz8x9hjt6fnyolyor",
"reactionHash": "487bc19a19a2b4de11a70d7d8ab4ec4fcdb2a60d2e5bd4d671008005eae2db0c",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt8701ooxvdd1nrn5744",
"routeId": "cmisbzt8601okxvdd83jisx8a",
"moleculeId": "p7ylzeikmrfddr1gcpb9704v",
"parentId": "cmisbzt8701omxvddyc0q4fxk",
"reactionStepId": "i0rt54puh1rqq3lmte4tjgel",
"isLeaf": false,
"molecule": {
"id": "p7ylzeikmrfddr1gcpb9704v",
"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"
},
"reactionStep": {
"id": "i0rt54puh1rqq3lmte4tjgel",
"reactionHash": "0525ccb8dcdeef0328e5207aa5e01e818c3876822b056f5625d924c180db436c",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt8701opxvdd6ei5dt9z",
"routeId": "cmisbzt8601okxvdd83jisx8a",
"moleculeId": "sudf2nm2jakfm2ru5k3cb1q6",
"parentId": "cmisbzt8701ooxvdd1nrn5744",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "sudf2nm2jakfm2ru5k3cb1q6",
"inchikey": "WYPCSQZGBZNWBF-MXEMCNAFSA-N",
"smiles": "CO[C@H]1O[C@H](COCc2ccc(Cl)cc2Cl)[C@@H](OCc2ccc(Cl)cc2Cl)[C@@]1(C)O"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzt8701oqxvddeka7ekft",
"routeId": "cmisbzt8601okxvdd83jisx8a",
"moleculeId": "npocm3h52lzhbuswarg22co7",
"parentId": "cmisbzt8701ooxvdd1nrn5744",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "npocm3h52lzhbuswarg22co7",
"inchikey": "VIVLSUIQHWGALQ-UHFFFAOYSA-N",
"smiles": "N=c1[nH]c2nccc-2c(Cl)[nH]1"
},
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "cmisbzt8701onxvdd349496fh",
"routeId": "cmisbzt8601okxvdd83jisx8a",
"moleculeId": "f8e2zb4tye7yqtxjpdjfu06c",
"parentId": "cmisbzt8601olxvdd246nehfh",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "f8e2zb4tye7yqtxjpdjfu06c",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"reactionStep": null,
"children": []
}
]
}
}