Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O[C@H]1C[C@H](c2cnn3c(N[C@H]4CCc5ccccc54)ncnc23)C=C1COCc1ccccc1
InChiKey
IZXBPIBMIDWAOL-YNJKOYDBSA-N
Route Content Hash
523d99563bcfa1c4212d044782b9431c051e12f9fd30aa4922c3e1165fcaa2ec
Route Signature
35a24f33f53c21a36a4fa5c2343a7a4547fe1c3436e8cc4a1f2ef0f752e43dc5
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": "cmisbzt2c00yoxvdd6k28p6iy",
"signature": "35a24f33f53c21a36a4fa5c2343a7a4547fe1c3436e8cc4a1f2ef0f752e43dc5",
"contentHash": "523d99563bcfa1c4212d044782b9431c051e12f9fd30aa4922c3e1165fcaa2ec",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisbzt2c00ynxvddd4hptbm0",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-083/190",
"moleculeId": "wbeldntslms1r7hcy1ei3b8e",
"routeLength": 3,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "wbeldntslms1r7hcy1ei3b8e",
"inchikey": "IZXBPIBMIDWAOL-YNJKOYDBSA-N",
"smiles": "O[C@H]1C[C@H](c2cnn3c(N[C@H]4CCc5ccccc54)ncnc23)C=C1COCc1ccccc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzt2d00ypxvddl2r871ia",
"routeId": "cmisbzt2c00yoxvdd6k28p6iy",
"moleculeId": "wbeldntslms1r7hcy1ei3b8e",
"parentId": null,
"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": "cmisbzt2d00yqxvdddgfzm9ca",
"routeId": "cmisbzt2c00yoxvdd6k28p6iy",
"moleculeId": "duu85153nh2b6el2tbevcc76",
"parentId": "cmisbzt2d00ypxvddl2r871ia",
"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": "cmisbzt2d00yrxvdd7iy0ustl",
"routeId": "cmisbzt2c00yoxvdd6k28p6iy",
"moleculeId": "shkfx2fmxx5185qyd8ltku05",
"parentId": "cmisbzt2d00yqxvdddgfzm9ca",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "shkfx2fmxx5185qyd8ltku05",
"inchikey": "JIWUNKYBEZHUGN-LBPRGKRZSA-N",
"smiles": "Brc1cnn2c(N[C@H]3CCc4ccccc43)ncnc12"
},
"children": [
{
"id": "cmisbzt2e00ytxvdd0yc465no",
"routeId": "cmisbzt2c00yoxvdd6k28p6iy",
"moleculeId": "qy7ce1m607ykyzh00k0n502k",
"parentId": "cmisbzt2d00yrxvdd7iy0ustl",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qy7ce1m607ykyzh00k0n502k",
"inchikey": "XJEVHMGJSYVQBQ-VIFPVBQESA-N",
"smiles": "N[C@H]1CCc2ccccc21"
},
"children": []
},
{
"id": "cmisbzt2e00yuxvdd6yedeney",
"routeId": "cmisbzt2c00yoxvdd6k28p6iy",
"moleculeId": "d3xj6imp4bo34waepfp34for",
"parentId": "cmisbzt2d00yrxvdd7iy0ustl",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "d3xj6imp4bo34waepfp34for",
"inchikey": "DTPAGDAWKRYTPJ-UHFFFAOYSA-N",
"smiles": "O=c1nc[nH]c2c(Br)cnn12"
},
"children": []
}
]
},
{
"id": "cmisbzt2d00ysxvdd4qm74x0l",
"routeId": "cmisbzt2c00yoxvdd6k28p6iy",
"moleculeId": "c7eu18u37gtysz90mp9ut2tz",
"parentId": "cmisbzt2d00yqxvdddgfzm9ca",
"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": []
}
]
}
]
}
}