Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(=O)c1ccc2c(c1)C=CC(O)(CO)CO2
InChiKey
HTVQKRUHSMTOBH-UHFFFAOYSA-N
Route Content Hash
f7dacd28401b69381b02fe9ddb3e0d2e76f61dd6dc74f65dc87ad30af72ade76
Route Signature
6f8e5664580467ec74febeeb801d604d9e2c40e40813354a9d32606bdaa21301
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": "cmisbzt3k013mxvdddvfafn04",
"signature": "6f8e5664580467ec74febeeb801d604d9e2c40e40813354a9d32606bdaa21301",
"contentHash": "f7dacd28401b69381b02fe9ddb3e0d2e76f61dd6dc74f65dc87ad30af72ade76",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisbzt3k013lxvddokxpz2yi",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-094/190",
"moleculeId": "dj9s0ufe8pk85bk42blqzrzh",
"routeLength": 4,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "dj9s0ufe8pk85bk42blqzrzh",
"inchikey": "HTVQKRUHSMTOBH-UHFFFAOYSA-N",
"smiles": "CC(=O)c1ccc2c(c1)C=CC(O)(CO)CO2"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzt3l013nxvddaeker5fl",
"routeId": "cmisbzt3k013mxvdddvfafn04",
"moleculeId": "dj9s0ufe8pk85bk42blqzrzh",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "dj9s0ufe8pk85bk42blqzrzh",
"inchikey": "HTVQKRUHSMTOBH-UHFFFAOYSA-N",
"smiles": "CC(=O)c1ccc2c(c1)C=CC(O)(CO)CO2"
},
"children": [
{
"id": "cmisbzt3l013oxvddvlbz9rs6",
"routeId": "cmisbzt3k013mxvdddvfafn04",
"moleculeId": "bp8kjliql8n59m677iux0pv1",
"parentId": "cmisbzt3l013nxvddaeker5fl",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "bp8kjliql8n59m677iux0pv1",
"inchikey": "BMDYRYFBAHLFDM-UHFFFAOYSA-N",
"smiles": "C=C1C=Cc2cc(C(C)=O)ccc2OC1"
},
"children": [
{
"id": "cmisbzt3l013rxvddw9ig7nav",
"routeId": "cmisbzt3k013mxvdddvfafn04",
"moleculeId": "kgw5bjwk6wixkh3utsypzglm",
"parentId": "cmisbzt3l013oxvddvlbz9rs6",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "kgw5bjwk6wixkh3utsypzglm",
"inchikey": "DXPNFBIARQXUIU-UHFFFAOYSA-N",
"smiles": "C=C(CI)COc1ccc(C(C)=O)cc1C=O"
},
"children": [
{
"id": "cmisbzt3l013sxvddro0ae3rn",
"routeId": "cmisbzt3k013mxvdddvfafn04",
"moleculeId": "e5wt92sd7dl8ld90cdn3ob8z",
"parentId": "cmisbzt3l013rxvddw9ig7nav",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "e5wt92sd7dl8ld90cdn3ob8z",
"inchikey": "OVYQDRWCLGNHHY-UHFFFAOYSA-N",
"smiles": "C=C(CCl)COc1ccc(C(C)=O)cc1C=O"
},
"children": [
{
"id": "cmisbzt3m013uxvddgp0fvdi7",
"routeId": "cmisbzt3k013mxvdddvfafn04",
"moleculeId": "e5y66iooy8m0ssdcr2vl5tr1",
"parentId": "cmisbzt3l013sxvddro0ae3rn",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "e5y66iooy8m0ssdcr2vl5tr1",
"inchikey": "XJFZOSUFGSANIF-UHFFFAOYSA-N",
"smiles": "C=C(CCl)CCl"
},
"children": []
},
{
"id": "cmisbzt3m013vxvddcaa6s8fv",
"routeId": "cmisbzt3k013mxvdddvfafn04",
"moleculeId": "gd359dmlyh51s9f27u0bjhgd",
"parentId": "cmisbzt3l013sxvddro0ae3rn",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "gd359dmlyh51s9f27u0bjhgd",
"inchikey": "JBZKDSMJNITUIW-UHFFFAOYSA-N",
"smiles": "CC(=O)c1ccc(O)c(C=O)c1"
},
"children": []
}
]
},
{
"id": "cmisbzt3m013txvddsricr0b3",
"routeId": "cmisbzt3k013mxvdddvfafn04",
"moleculeId": "iy4cuj4sgjzajafndh8g5rvj",
"parentId": "cmisbzt3l013rxvddw9ig7nav",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "iy4cuj4sgjzajafndh8g5rvj",
"inchikey": "XMBWDFGMSWQBCA-UHFFFAOYSA-M",
"smiles": "[I-]"
},
"children": []
}
]
}
]
},
{
"id": "cmisbzt3l013pxvdd95l8d7fi",
"routeId": "cmisbzt3k013mxvdddvfafn04",
"moleculeId": "wfo3wxdzf1icttmx9k8so773",
"parentId": "cmisbzt3l013nxvddaeker5fl",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "wfo3wxdzf1icttmx9k8so773",
"inchikey": "DKGAVHZHDRPRBM-UHFFFAOYSA-N",
"smiles": "CC(C)(C)O"
},
"children": []
},
{
"id": "cmisbzt3l013qxvdd6foslhf8",
"routeId": "cmisbzt3k013mxvdddvfafn04",
"moleculeId": "ubw4bpf4qmrt0k7iiw7sv8pu",
"parentId": "cmisbzt3l013nxvddaeker5fl",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ubw4bpf4qmrt0k7iiw7sv8pu",
"inchikey": "XLYOFNOQVPJJNP-UHFFFAOYSA-N",
"smiles": "O"
},
"children": []
}
]
}
}