Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C=C(C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)O
InChiKey
BZZCYOUFFDJTBH-FQEVSTJZSA-N
Route Content Hash
7f718ae36da1f67b75da0c2ea4f8169c575de4bd2ff4d5d052848e393b2bd710
Route Signature
8c402d8bde53a4eef8a2322a6f3d3333252df1bccaa528fe0b1b7b84a9a403ea
Synthesis route with 2 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzt7o01mkxvddvfpv758t",
"signature": "8c402d8bde53a4eef8a2322a6f3d3333252df1bccaa528fe0b1b7b84a9a403ea",
"contentHash": "7f718ae36da1f67b75da0c2ea4f8169c575de4bd2ff4d5d052848e393b2bd710",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisbzt7o01mjxvddrzzk7l7l",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-139/190",
"moleculeId": "pap5mom6w3ek5qc4o1ok17nf",
"routeLength": 2,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "pap5mom6w3ek5qc4o1ok17nf",
"inchikey": "BZZCYOUFFDJTBH-FQEVSTJZSA-N",
"smiles": "C=C(C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzt7p01mlxvdde8zumnya",
"routeId": "cmisbzt7o01mkxvddvfpv758t",
"moleculeId": "pap5mom6w3ek5qc4o1ok17nf",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "pap5mom6w3ek5qc4o1ok17nf",
"inchikey": "BZZCYOUFFDJTBH-FQEVSTJZSA-N",
"smiles": "C=C(C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)O"
},
"children": [
{
"id": "cmisbzt7p01mmxvdd2aajr5n0",
"routeId": "cmisbzt7o01mkxvddvfpv758t",
"moleculeId": "evt7051runbx2br4l0ki9toc",
"parentId": "cmisbzt7p01mlxvdde8zumnya",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "evt7051runbx2br4l0ki9toc",
"inchikey": "WSFSSNUMVMOOMR-UHFFFAOYSA-N",
"smiles": "C=O"
},
"children": []
},
{
"id": "cmisbzt7p01mnxvddj3axuja0",
"routeId": "cmisbzt7o01mkxvddvfpv758t",
"moleculeId": "ybh3pg0yu1q8hsgkfao0py0d",
"parentId": "cmisbzt7p01mlxvdde8zumnya",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "ybh3pg0yu1q8hsgkfao0py0d",
"inchikey": "ZWSUFNTXIHALLB-QHCPKHFHSA-N",
"smiles": "COc1ccc(CN2C(=O)CC[C@H]2Cc2ccc(-c3ccccc3)cc2)cc1"
},
"children": [
{
"id": "cmisbzt7p01mrxvdds8x79e36",
"routeId": "cmisbzt7o01mkxvddvfpv758t",
"moleculeId": "jct4votr32shupkbsggfel6z",
"parentId": "cmisbzt7p01mnxvddj3axuja0",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "jct4votr32shupkbsggfel6z",
"inchikey": "MOHYOXXOKFQHDC-UHFFFAOYSA-N",
"smiles": "COc1ccc(CCl)cc1"
},
"children": []
},
{
"id": "cmisbzt7q01msxvdd07r440rj",
"routeId": "cmisbzt7o01mkxvddvfpv758t",
"moleculeId": "ebq65bm6oaa397zc9iwk57l9",
"parentId": "cmisbzt7p01mnxvddj3axuja0",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ebq65bm6oaa397zc9iwk57l9",
"inchikey": "SOBIWLIICMUXJK-INIZCTEOSA-N",
"smiles": "O=C1CC[C@@H](Cc2ccc(-c3ccccc3)cc2)N1"
},
"children": []
}
]
},
{
"id": "cmisbzt7p01moxvddidff2gui",
"routeId": "cmisbzt7o01mkxvddvfpv758t",
"moleculeId": "ubw4bpf4qmrt0k7iiw7sv8pu",
"parentId": "cmisbzt7p01mlxvdde8zumnya",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ubw4bpf4qmrt0k7iiw7sv8pu",
"inchikey": "XLYOFNOQVPJJNP-UHFFFAOYSA-N",
"smiles": "O"
},
"children": []
},
{
"id": "cmisbzt7p01mpxvddjpm6zkpg",
"routeId": "cmisbzt7o01mkxvddvfpv758t",
"moleculeId": "nzasfdca4bxs55h0uuu0l653",
"parentId": "cmisbzt7p01mlxvdde8zumnya",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "nzasfdca4bxs55h0uuu0l653",
"inchikey": "PASDCCFISLVPSO-UHFFFAOYSA-N",
"smiles": "O=C(Cl)c1ccccc1"
},
"children": []
},
{
"id": "cmisbzt7p01mqxvdd91wi8qvr",
"routeId": "cmisbzt7o01mkxvddvfpv758t",
"moleculeId": "fmut2ljgaenf72m21u0e6207",
"parentId": "cmisbzt7p01mlxvdde8zumnya",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "fmut2ljgaenf72m21u0e6207",
"inchikey": "XLYOFNOQVPJJNP-UHFFFAOYSA-M",
"smiles": "[OH-]"
},
"children": []
}
]
}
}