Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
OC[C@H]1C[C@@H](c2cnn3c(N[C@H]4CCc5ccccc54)ncnc23)C[C@@H]1O
InChiKey
SNYIKNNSZJODBG-KNCCTNLNSA-N
Route Content Hash
45a73a7ba032275294d46824a99b23b6e8c0f60d5f49f3ce2a5d2688e5d28ca3
Route Signature
11f6bf5a0b45e1f24a358834798c34b4a72866aca510fd9a2f50157e519de52b
Synthesis route with 4 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbztc0027pxvddoh3xgd7o",
"signature": "11f6bf5a0b45e1f24a358834798c34b4a72866aca510fd9a2f50157e519de52b",
"contentHash": "45a73a7ba032275294d46824a99b23b6e8c0f60d5f49f3ce2a5d2688e5d28ca3",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisbztc0027oxvdduxlmjr05",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-187/190",
"moleculeId": "mk90lslo9klti5jblgf30szs",
"routeLength": 4,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "mk90lslo9klti5jblgf30szs",
"inchikey": "SNYIKNNSZJODBG-KNCCTNLNSA-N",
"smiles": "OC[C@H]1C[C@@H](c2cnn3c(N[C@H]4CCc5ccccc54)ncnc23)C[C@@H]1O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbztc1027qxvddmkqts65g",
"routeId": "cmisbztc0027pxvddoh3xgd7o",
"moleculeId": "mk90lslo9klti5jblgf30szs",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "mk90lslo9klti5jblgf30szs",
"inchikey": "SNYIKNNSZJODBG-KNCCTNLNSA-N",
"smiles": "OC[C@H]1C[C@@H](c2cnn3c(N[C@H]4CCc5ccccc54)ncnc23)C[C@@H]1O"
},
"children": [
{
"id": "cmisbztc1027rxvdddbqa852l",
"routeId": "cmisbztc0027pxvddoh3xgd7o",
"moleculeId": "wbeldntslms1r7hcy1ei3b8e",
"parentId": "cmisbztc1027qxvddmkqts65g",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "wbeldntslms1r7hcy1ei3b8e",
"inchikey": "IZXBPIBMIDWAOL-YNJKOYDBSA-N",
"smiles": "O[C@H]1C[C@H](c2cnn3c(N[C@H]4CCc5ccccc54)ncnc23)C=C1COCc1ccccc1"
},
"children": [
{
"id": "cmisbztc1027sxvddwq5ybtk9",
"routeId": "cmisbztc0027pxvddoh3xgd7o",
"moleculeId": "duu85153nh2b6el2tbevcc76",
"parentId": "cmisbztc1027rxvdddbqa852l",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "duu85153nh2b6el2tbevcc76",
"inchikey": "IZXBPIBMIDWAOL-DCEDVJGZSA-N",
"smiles": "O[C@@H]1C[C@H](c2cnn3c(N[C@H]4CCc5ccccc54)ncnc23)C=C1COCc1ccccc1"
},
"children": [
{
"id": "cmisbztc1027txvdd5wlfkvhl",
"routeId": "cmisbztc0027pxvddoh3xgd7o",
"moleculeId": "shkfx2fmxx5185qyd8ltku05",
"parentId": "cmisbztc1027sxvddwq5ybtk9",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "shkfx2fmxx5185qyd8ltku05",
"inchikey": "JIWUNKYBEZHUGN-LBPRGKRZSA-N",
"smiles": "Brc1cnn2c(N[C@H]3CCc4ccccc43)ncnc12"
},
"children": [
{
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"routeId": "cmisbztc0027pxvddoh3xgd7o",
"moleculeId": "qy7ce1m607ykyzh00k0n502k",
"parentId": "cmisbztc1027txvdd5wlfkvhl",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qy7ce1m607ykyzh00k0n502k",
"inchikey": "XJEVHMGJSYVQBQ-VIFPVBQESA-N",
"smiles": "N[C@H]1CCc2ccccc21"
},
"children": []
},
{
"id": "cmisbztc1027wxvddw1zlw0ks",
"routeId": "cmisbztc0027pxvddoh3xgd7o",
"moleculeId": "d3xj6imp4bo34waepfp34for",
"parentId": "cmisbztc1027txvdd5wlfkvhl",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "d3xj6imp4bo34waepfp34for",
"inchikey": "DTPAGDAWKRYTPJ-UHFFFAOYSA-N",
"smiles": "O=c1nc[nH]c2c(Br)cnn12"
},
"children": []
}
]
},
{
"id": "cmisbztc1027uxvdd50hl1nwb",
"routeId": "cmisbztc0027pxvddoh3xgd7o",
"moleculeId": "c7eu18u37gtysz90mp9ut2tz",
"parentId": "cmisbztc1027sxvddwq5ybtk9",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "c7eu18u37gtysz90mp9ut2tz",
"inchikey": "WACMQXMZXZTKIV-QWHCGFSZSA-N",
"smiles": "O[C@@H]1CC=C[C@H]1COCc1ccccc1"
},
"children": []
}
]
}
]
}
]
}
}