Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC[C@H](C)COCc1ccc([C@@]2(O)CCN(C(=O)OC(C)(C)C)C[C@@H]2CO)cc1
InChiKey
MNEPHLAIDPADGX-WGGBDISSSA-N
Route Content Hash
82c45885a9639a4a9a3759fbc43388954a685cef8b5eee9a81517b826729ce00
Route Signature
79be376e4e936e5c4f6096e823dd90f5b7491ba754c792cd8fd2c1c02690d14f
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": "cmisbzt0w00spxvddo7ie1wv3",
"signature": "79be376e4e936e5c4f6096e823dd90f5b7491ba754c792cd8fd2c1c02690d14f",
"contentHash": "82c45885a9639a4a9a3759fbc43388954a685cef8b5eee9a81517b826729ce00",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisbzt0w00soxvddmkeiuu0b",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-066/190",
"moleculeId": "zlkbs0r51po56pfoef7xotqt",
"routeLength": 4,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "zlkbs0r51po56pfoef7xotqt",
"inchikey": "MNEPHLAIDPADGX-WGGBDISSSA-N",
"smiles": "COC[C@H](C)COCc1ccc([C@@]2(O)CCN(C(=O)OC(C)(C)C)C[C@@H]2CO)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzt0w00sqxvddbbc1acay",
"routeId": "cmisbzt0w00spxvddo7ie1wv3",
"moleculeId": "zlkbs0r51po56pfoef7xotqt",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "zlkbs0r51po56pfoef7xotqt",
"inchikey": "MNEPHLAIDPADGX-WGGBDISSSA-N",
"smiles": "COC[C@H](C)COCc1ccc([C@@]2(O)CCN(C(=O)OC(C)(C)C)C[C@@H]2CO)cc1"
},
"children": [
{
"id": "cmisbzt0x00srxvdduji4vixn",
"routeId": "cmisbzt0w00spxvddo7ie1wv3",
"moleculeId": "fqrb2g3v55yvlrjtvwohryhl",
"parentId": "cmisbzt0w00sqxvddbbc1acay",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "fqrb2g3v55yvlrjtvwohryhl",
"inchikey": "DYHSDKLCOJIUFX-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C"
},
"children": []
},
{
"id": "cmisbzt0x00ssxvdd57t3wwwq",
"routeId": "cmisbzt0w00spxvddo7ie1wv3",
"moleculeId": "cirvfrql6a04htdbqyx361bn",
"parentId": "cmisbzt0w00sqxvddbbc1acay",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "cirvfrql6a04htdbqyx361bn",
"inchikey": "REAUUZQCYNXRHC-LXKSKSEUSA-N",
"smiles": "COC[C@H](C)COCc1ccc(C2(O)CCN(Cc3ccccc3)CC2CO)cc1"
},
"children": [
{
"id": "cmisbzt0x00stxvdd2nrdysej",
"routeId": "cmisbzt0w00spxvddo7ie1wv3",
"moleculeId": "bmj3ipxc5a2ront60j3v4syc",
"parentId": "cmisbzt0x00ssxvdd57t3wwwq",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "bmj3ipxc5a2ront60j3v4syc",
"inchikey": "DABOQOSGXCTPOX-USWJFHICSA-N",
"smiles": "COC[C@H](C)COCc1ccc(C2(O)CCN(Cc3ccccc3)CC2COC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1"
},
"children": [
{
"id": "cmisbzt0x00suxvdd1dz4tlwf",
"routeId": "cmisbzt0w00spxvddo7ie1wv3",
"moleculeId": "p2v4e1tfl1ym8q32vmh0rfbu",
"parentId": "cmisbzt0x00stxvdd2nrdysej",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "p2v4e1tfl1ym8q32vmh0rfbu",
"inchikey": "RWPUBXVEDLEIPS-JTQLQIEISA-N",
"smiles": "COC[C@H](C)COCc1ccc(Br)cc1"
},
"children": [
{
"id": "cmisbzt0x00swxvdd2o0grxzs",
"routeId": "cmisbzt0w00spxvddo7ie1wv3",
"moleculeId": "eltramjs6u3uoumj03xor0cj",
"parentId": "cmisbzt0x00suxvdd1dz4tlwf",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "eltramjs6u3uoumj03xor0cj",
"inchikey": "VBZDXGATDYLXEZ-RXMQYKEDSA-N",
"smiles": "COC[C@H](C)CO"
},
"children": []
},
{
"id": "cmisbzt0x00sxxvddxpjseccb",
"routeId": "cmisbzt0w00spxvddo7ie1wv3",
"moleculeId": "e8qzta14fxbqpceb9tns5gnp",
"parentId": "cmisbzt0x00suxvdd1dz4tlwf",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "e8qzta14fxbqpceb9tns5gnp",
"inchikey": "BSIIGUGKOPPTPZ-UHFFFAOYSA-N",
"smiles": "ClCc1ccc(Br)cc1"
},
"children": []
}
]
},
{
"id": "cmisbzt0x00svxvddaskvn0cy",
"routeId": "cmisbzt0w00spxvddo7ie1wv3",
"moleculeId": "ojceop5dl6lz9683bvk3p157",
"parentId": "cmisbzt0x00stxvdd2nrdysej",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ojceop5dl6lz9683bvk3p157",
"inchikey": "XKHKBVKPGDXSPY-UHFFFAOYSA-N",
"smiles": "O=C1CCN(Cc2ccccc2)CC1COC(c1ccccc1)(c1ccccc1)c1ccccc1"
},
"children": []
}
]
}
]
}
]
}
}