Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C/N=C(\C)C1=C(O)C=C2Oc3c(C(=O)NCc4c(C)ccc5ccccc45)c(OC)cc(O)c3[C@]2(C)C1=O
InChiKey
GKRUYTNMEJQBDH-MHQWJQFPSA-N
Route Content Hash
60ed7740076cf63e418ffd233c070b36c61dbb3a0bd99fce4846a2afaa23f38b
Route Signature
93148d38c122c37db6c653689054c228015aff83bd14aef28ff0b7485d4c4065
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": "cmisbzsux005pxvddf9q91i0g",
"signature": "93148d38c122c37db6c653689054c228015aff83bd14aef28ff0b7485d4c4065",
"contentHash": "60ed7740076cf63e418ffd233c070b36c61dbb3a0bd99fce4846a2afaa23f38b",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisbzsux005oxvddhrvjhs2k",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-014/190",
"moleculeId": "xcwvx7mdyoelxdyikrcpxq9h",
"routeLength": 3,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "xcwvx7mdyoelxdyikrcpxq9h",
"inchikey": "GKRUYTNMEJQBDH-MHQWJQFPSA-N",
"smiles": "C/N=C(\\C)C1=C(O)C=C2Oc3c(C(=O)NCc4c(C)ccc5ccccc45)c(OC)cc(O)c3[C@]2(C)C1=O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzsuy005qxvddc91lj4kj",
"routeId": "cmisbzsux005pxvddf9q91i0g",
"moleculeId": "xcwvx7mdyoelxdyikrcpxq9h",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "xcwvx7mdyoelxdyikrcpxq9h",
"inchikey": "GKRUYTNMEJQBDH-MHQWJQFPSA-N",
"smiles": "C/N=C(\\C)C1=C(O)C=C2Oc3c(C(=O)NCc4c(C)ccc5ccccc45)c(OC)cc(O)c3[C@]2(C)C1=O"
},
"children": [
{
"id": "cmisbzsuy005rxvddt3dgfk7d",
"routeId": "cmisbzsux005pxvddf9q91i0g",
"moleculeId": "iw8ufzc5gejsbk91qcweo557",
"parentId": "cmisbzsuy005qxvddc91lj4kj",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "BAVYZALUXZFZLV-UHFFFAOYSA-N",
"smiles": "CN"
},
"children": []
},
{
"id": "cmisbzsuy005sxvdd9t8cau7e",
"routeId": "cmisbzsux005pxvddf9q91i0g",
"moleculeId": "qdwsg3j9bq1dnr96leitf1pl",
"parentId": "cmisbzsuy005qxvddc91lj4kj",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "qdwsg3j9bq1dnr96leitf1pl",
"inchikey": "OSTYBVSJHSXDBH-GDLZYMKVSA-N",
"smiles": "COc1cc(O)c2c(c1C(=O)NCc1c(C)ccc3ccccc13)OC1=CC(O)=C(C(C)=O)C(=O)[C@]12C"
},
"children": [
{
"id": "cmisbzsuy005txvddufgemfkb",
"routeId": "cmisbzsux005pxvddf9q91i0g",
"moleculeId": "egafaxxy051cdtvbnsj1pj8n",
"parentId": "cmisbzsuy005sxvdd9t8cau7e",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
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"inchikey": "MWCPUXRKEXHROH-QGZVFWFLSA-N",
"smiles": "COc1cc(O)c2c(c1C(N)=O)OC1=CC(O)=C(C(C)=O)C(=O)[C@]12C"
},
"children": [
{
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"routeId": "cmisbzsux005pxvddf9q91i0g",
"moleculeId": "n2r5ie3ngti5j5b4fw5r196n",
"parentId": "cmisbzsuy005txvddufgemfkb",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "n2r5ie3ngti5j5b4fw5r196n",
"inchikey": "GEWLYFZWVLXQME-MRXNPFEDSA-N",
"smiles": "CC(=O)C1=C(O)C=C2Oc3c(C(N)=O)c(O)cc(O)c3[C@]2(C)C1=O"
},
"children": []
},
{
"id": "cmisbzsuy005wxvddat5heonv",
"routeId": "cmisbzsux005pxvddf9q91i0g",
"moleculeId": "ys07po5grju8gue9vbw38kci",
"parentId": "cmisbzsuy005txvddufgemfkb",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "BVKZGUZCCUSVTD-UHFFFAOYSA-L",
"smiles": "O=C([O-])[O-]"
},
"children": []
}
]
},
{
"id": "cmisbzsuy005uxvdd4quhkf09",
"routeId": "cmisbzsux005pxvddf9q91i0g",
"moleculeId": "clx3tkwafshpxl7hbskp7cbe",
"parentId": "cmisbzsuy005sxvdd9t8cau7e",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "clx3tkwafshpxl7hbskp7cbe",
"inchikey": "WIAZTPUQHUFMQA-UHFFFAOYSA-N",
"smiles": "Cc1ccc2ccccc2c1C=O"
},
"children": []
}
]
}
]
}
}