Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C[C@@H]1CCCN1CCc1nnc2cc(Br)ccc2c1O
InChiKey
LWPUDDGILMCCAV-SNVBAGLBSA-N
Route Content Hash
1767c4fc59888303977dd4002f57e94b626ec9b899efde87f25fe98cce0ffe8d
Route Signature
a87b2c705321c39eea2e100b4aba674e867394ab97f4cc64ecfc965c06f7c63b
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": "cmisbztag020ixvdd0z0x5p4c",
"signature": "a87b2c705321c39eea2e100b4aba674e867394ab97f4cc64ecfc965c06f7c63b",
"contentHash": "1767c4fc59888303977dd4002f57e94b626ec9b899efde87f25fe98cce0ffe8d",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisbztag020hxvdd8nl7zg94",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-169/190",
"moleculeId": "or525789ghhd413hc0vsky2l",
"routeLength": 2,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "or525789ghhd413hc0vsky2l",
"inchikey": "LWPUDDGILMCCAV-SNVBAGLBSA-N",
"smiles": "C[C@@H]1CCCN1CCc1nnc2cc(Br)ccc2c1O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbztag020jxvdd3uqkssuf",
"routeId": "cmisbztag020ixvdd0z0x5p4c",
"moleculeId": "or525789ghhd413hc0vsky2l",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "or525789ghhd413hc0vsky2l",
"inchikey": "LWPUDDGILMCCAV-SNVBAGLBSA-N",
"smiles": "C[C@@H]1CCCN1CCc1nnc2cc(Br)ccc2c1O"
},
"children": [
{
"id": "cmisbztag020kxvddn2h9zv55",
"routeId": "cmisbztag020ixvdd0z0x5p4c",
"moleculeId": "wl9afhs1lli1yi82i3wlbltl",
"parentId": "cmisbztag020jxvdd3uqkssuf",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "wl9afhs1lli1yi82i3wlbltl",
"inchikey": "KGGVJUMFJPIWGF-GFCCVEGCSA-N",
"smiles": "C[C@@H]1CCCN1CCC#Cc1ccc(Br)cc1N"
},
"children": [
{
"id": "cmisbztah020nxvddjg39bhaj",
"routeId": "cmisbztag020ixvdd0z0x5p4c",
"moleculeId": "kwq15ewqnh6lvkzg7n575ltb",
"parentId": "cmisbztag020kxvddn2h9zv55",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "kwq15ewqnh6lvkzg7n575ltb",
"inchikey": "NTVFDRLNCQVBCW-SECBINFHSA-N",
"smiles": "C#CCCN1CCC[C@H]1C"
},
"children": []
},
{
"id": "cmisbztah020oxvdd7j9y13nt",
"routeId": "cmisbztag020ixvdd0z0x5p4c",
"moleculeId": "fr931c2ra0sngs4bu804xtj4",
"parentId": "cmisbztag020kxvddn2h9zv55",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "fr931c2ra0sngs4bu804xtj4",
"inchikey": "KISIGYZVSJKAEK-UHFFFAOYSA-N",
"smiles": "Nc1cc(Br)ccc1I"
},
"children": []
}
]
},
{
"id": "cmisbztag020lxvddmg6jjg3h",
"routeId": "cmisbztag020ixvdd0z0x5p4c",
"moleculeId": "ubw4bpf4qmrt0k7iiw7sv8pu",
"parentId": "cmisbztag020jxvdd3uqkssuf",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ubw4bpf4qmrt0k7iiw7sv8pu",
"inchikey": "XLYOFNOQVPJJNP-UHFFFAOYSA-N",
"smiles": "O"
},
"children": []
},
{
"id": "cmisbztah020mxvddylq2oija",
"routeId": "cmisbztag020ixvdd0z0x5p4c",
"moleculeId": "s969cstcq0vrqvl35fkdnroy",
"parentId": "cmisbztag020jxvdd3uqkssuf",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "s969cstcq0vrqvl35fkdnroy",
"inchikey": "IOVCWXUNBOPUCH-UHFFFAOYSA-M",
"smiles": "O=N[O-]"
},
"children": []
}
]
}
}