Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)OC(=O)NC1(c2nc(O)c3c(Cl)ccn3n2)CC1
InChiKey
HWPLQLJETUWRGO-UHFFFAOYSA-N
Route Content Hash
dc7593f51defcb69c6b75c4d57de8b19255bb8ba1a0b4ccad445886b5c0a6ded
Route Signature
ef75016003ab9342cd9d094641a5788500fdc8e7201581cdf61b5f8df7ab3bd2
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": "cmisbztae0208xvddutbfs9y0",
"signature": "ef75016003ab9342cd9d094641a5788500fdc8e7201581cdf61b5f8df7ab3bd2",
"contentHash": "dc7593f51defcb69c6b75c4d57de8b19255bb8ba1a0b4ccad445886b5c0a6ded",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisbztae0207xvdd358cr5zf",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-168/190",
"moleculeId": "ky6hkmt8ka8kbg0d40y5eabl",
"routeLength": 3,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "ky6hkmt8ka8kbg0d40y5eabl",
"inchikey": "HWPLQLJETUWRGO-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)NC1(c2nc(O)c3c(Cl)ccn3n2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbztae0209xvddzzv5f4te",
"routeId": "cmisbztae0208xvddutbfs9y0",
"moleculeId": "ky6hkmt8ka8kbg0d40y5eabl",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "ky6hkmt8ka8kbg0d40y5eabl",
"inchikey": "HWPLQLJETUWRGO-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)NC1(c2nc(O)c3c(Cl)ccn3n2)CC1"
},
"children": [
{
"id": "cmisbztae020axvddg0f9bgs7",
"routeId": "cmisbztae0208xvddutbfs9y0",
"moleculeId": "cw2xvw3kl3oh9c3w74luqny7",
"parentId": "cmisbztae0209xvddzzv5f4te",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "cw2xvw3kl3oh9c3w74luqny7",
"inchikey": "XVMDDTGDVBLQNL-UHFFFAOYSA-N",
"smiles": "COC(=O)c1c(Cl)ccn1NC(=O)C1(NC(=O)OC(C)(C)C)CC1"
},
"children": [
{
"id": "cmisbztaf020cxvdduxktr0vp",
"routeId": "cmisbztae0208xvddutbfs9y0",
"moleculeId": "sehd8axzm11923q0v71j04h2",
"parentId": "cmisbztae020axvddg0f9bgs7",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "sehd8axzm11923q0v71j04h2",
"inchikey": "DSKCOVBHIFAJRI-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(O)=NC1(C(=O)O)CC1"
},
"children": []
},
{
"id": "cmisbztaf020dxvddhb84jw3s",
"routeId": "cmisbztae0208xvddutbfs9y0",
"moleculeId": "h8895ci96l7fkrhnd25qs209",
"parentId": "cmisbztae020axvddg0f9bgs7",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "h8895ci96l7fkrhnd25qs209",
"inchikey": "LAOMYLHEZPLKPV-UHFFFAOYSA-N",
"smiles": "COC(=O)c1c(Cl)ccn1N"
},
"children": [
{
"id": "cmisbztaf020exvddfxl5tuw3",
"routeId": "cmisbztae0208xvddutbfs9y0",
"moleculeId": "hw2999rtnway9imoo75xramw",
"parentId": "cmisbztaf020dxvddhb84jw3s",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "hw2999rtnway9imoo75xramw",
"inchikey": "ZMXDDKWLCZADIW-UHFFFAOYSA-N",
"smiles": "CN(C)C=O"
},
"children": []
},
{
"id": "cmisbztaf020fxvdd9o8qdtre",
"routeId": "cmisbztae0208xvddutbfs9y0",
"moleculeId": "som0h1papsxd2tkcmfuxv0j6",
"parentId": "cmisbztaf020dxvddhb84jw3s",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "som0h1papsxd2tkcmfuxv0j6",
"inchikey": "YFKTWBUEAJFGRQ-UHFFFAOYSA-N",
"smiles": "COC(=O)c1[nH]ccc1Cl"
},
"children": []
}
]
}
]
},
{
"id": "cmisbztaf020bxvddlryfnj2x",
"routeId": "cmisbztae0208xvddutbfs9y0",
"moleculeId": "f8e2zb4tye7yqtxjpdjfu06c",
"parentId": "cmisbztae0209xvddzzv5f4te",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "f8e2zb4tye7yqtxjpdjfu06c",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"children": []
}
]
}
}