Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Nc1ncnc2c1c(-c1ccc3ccc(-c4ccccc4)nc3c1)cn2C1CCC1
InChiKey
HVXARHIKBBDBQH-UHFFFAOYSA-N
Route Content Hash
c1969de575bced4960efd7ceebc02476e6a109713c0d19e99219c6e3001b5c49
Route Signature
b069c7aa3a28d7302683f5bb33b655248646da02b72da6b4dfcff0bb2a0f9005
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": "cmisbzt1r00wdxvddopu7nxu2",
"signature": "b069c7aa3a28d7302683f5bb33b655248646da02b72da6b4dfcff0bb2a0f9005",
"contentHash": "c1969de575bced4960efd7ceebc02476e6a109713c0d19e99219c6e3001b5c49",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisbzt1r00wcxvddl033es7y",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-076/190",
"moleculeId": "lprlys2fh0gwsdsf9hbyu2am",
"routeLength": 3,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "lprlys2fh0gwsdsf9hbyu2am",
"inchikey": "HVXARHIKBBDBQH-UHFFFAOYSA-N",
"smiles": "Nc1ncnc2c1c(-c1ccc3ccc(-c4ccccc4)nc3c1)cn2C1CCC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzt1s00wexvddn4ddkuty",
"routeId": "cmisbzt1r00wdxvddopu7nxu2",
"moleculeId": "lprlys2fh0gwsdsf9hbyu2am",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "lprlys2fh0gwsdsf9hbyu2am",
"inchikey": "HVXARHIKBBDBQH-UHFFFAOYSA-N",
"smiles": "Nc1ncnc2c1c(-c1ccc3ccc(-c4ccccc4)nc3c1)cn2C1CCC1"
},
"children": [
{
"id": "cmisbzt1s00wfxvdd4phrpkve",
"routeId": "cmisbzt1r00wdxvddopu7nxu2",
"moleculeId": "ybqhqy1w437wr9fr9pcpw1tn",
"parentId": "cmisbzt1s00wexvddn4ddkuty",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ybqhqy1w437wr9fr9pcpw1tn",
"inchikey": "VOQQQNUKCRGZCR-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(c2ccc3ccc(-c4ccccc4)nc3c2)OC1(C)C"
},
"children": []
},
{
"id": "cmisbzt1s00wgxvddrgrtcbro",
"routeId": "cmisbzt1r00wdxvddopu7nxu2",
"moleculeId": "ishl4hy8wxases2jou075ib3",
"parentId": "cmisbzt1s00wexvddn4ddkuty",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "ishl4hy8wxases2jou075ib3",
"inchikey": "UXKPRVFIQKJOSY-UHFFFAOYSA-N",
"smiles": "Nc1ncnc2c1c(I)cn2C1CCC1"
},
"children": [
{
"id": "cmisbzt1s00whxvddfl1ym3yz",
"routeId": "cmisbzt1r00wdxvddopu7nxu2",
"moleculeId": "cfdx4fadsbc3pwc22lj091cg",
"parentId": "cmisbzt1s00wgxvddrgrtcbro",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "cfdx4fadsbc3pwc22lj091cg",
"inchikey": "YCHNLSINVAGVAG-UHFFFAOYSA-N",
"smiles": "Clc1ncnc2c1c(I)cn2C1CCC1"
},
"children": [
{
"id": "cmisbzt1s00wjxvddpn26bxhq",
"routeId": "cmisbzt1r00wdxvddopu7nxu2",
"moleculeId": "l59ct1i4ktduuzcjejp9jgny",
"parentId": "cmisbzt1s00whxvddfl1ym3yz",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "l59ct1i4ktduuzcjejp9jgny",
"inchikey": "KXVUSQIDCZRUKF-UHFFFAOYSA-N",
"smiles": "BrC1CCC1"
},
"children": []
},
{
"id": "cmisbzt1t00wkxvdds79ymugt",
"routeId": "cmisbzt1r00wdxvddopu7nxu2",
"moleculeId": "c799txwsfswspjq5o9kqs6cv",
"parentId": "cmisbzt1s00whxvddfl1ym3yz",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "c799txwsfswspjq5o9kqs6cv",
"inchikey": "CBWBJFJMNBPWAL-UHFFFAOYSA-N",
"smiles": "Clc1nc[nH]c2ncc(I)c1-2"
},
"children": []
}
]
},
{
"id": "cmisbzt1s00wixvdd24ybgkuf",
"routeId": "cmisbzt1r00wdxvddopu7nxu2",
"moleculeId": "f8e2zb4tye7yqtxjpdjfu06c",
"parentId": "cmisbzt1s00wgxvddrgrtcbro",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "f8e2zb4tye7yqtxjpdjfu06c",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"children": []
}
]
}
]
}
}