Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=[N+]([O-])c1ccc(OC2(S(=O)(=O)c3ccccc3)CC2)nc1Cl
InChiKey
WRHQUABEKNTDOV-UHFFFAOYSA-N
Route Content Hash
e260cd98c2e2a384891710727c6beda855e9e1ef3c67c8c62a553d643e3f057e
Route Signature
410425624013adc4710f06f99dee78a15d1e058f8e842750343070dcd3dfd9f1
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": "cmisbzsuo0051xvdd00nndi3q",
"signature": "410425624013adc4710f06f99dee78a15d1e058f8e842750343070dcd3dfd9f1",
"contentHash": "e260cd98c2e2a384891710727c6beda855e9e1ef3c67c8c62a553d643e3f057e",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisbzsuo0050xvdd6gmpc9m1",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-012/190",
"moleculeId": "vxaofhwejq4h2wbgoyidnk4f",
"routeLength": 3,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "vxaofhwejq4h2wbgoyidnk4f",
"inchikey": "WRHQUABEKNTDOV-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc(OC2(S(=O)(=O)c3ccccc3)CC2)nc1Cl"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzsus0052xvddu389cagh",
"routeId": "cmisbzsuo0051xvdd00nndi3q",
"moleculeId": "vxaofhwejq4h2wbgoyidnk4f",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "vxaofhwejq4h2wbgoyidnk4f",
"inchikey": "WRHQUABEKNTDOV-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc(OC2(S(=O)(=O)c3ccccc3)CC2)nc1Cl"
},
"children": [
{
"id": "cmisbzsus0053xvddr6e13xpt",
"routeId": "cmisbzsuo0051xvdd00nndi3q",
"moleculeId": "ubw4bpf4qmrt0k7iiw7sv8pu",
"parentId": "cmisbzsus0052xvddu389cagh",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ubw4bpf4qmrt0k7iiw7sv8pu",
"inchikey": "XLYOFNOQVPJJNP-UHFFFAOYSA-N",
"smiles": "O"
},
"children": []
},
{
"id": "cmisbzsus0054xvddhztarckv",
"routeId": "cmisbzsuo0051xvdd00nndi3q",
"moleculeId": "zjl0gr3hld2oe06tv2vsuso6",
"parentId": "cmisbzsus0052xvddu389cagh",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "zjl0gr3hld2oe06tv2vsuso6",
"inchikey": "NHQDETIJWKXCTC-UHFFFAOYSA-N",
"smiles": "O=C(OO)c1cccc(Cl)c1"
},
"children": []
},
{
"id": "cmisbzsus0055xvddivqn1ukj",
"routeId": "cmisbzsuo0051xvdd00nndi3q",
"moleculeId": "h0xbwfq42kac5j1yx1m2dt1r",
"parentId": "cmisbzsus0052xvddu389cagh",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "h0xbwfq42kac5j1yx1m2dt1r",
"inchikey": "PKHQNXVDRMHGPI-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc(OC2(Sc3ccccc3)CC2)nc1Cl"
},
"children": [
{
"id": "cmisbzsus0056xvddfe2e42zo",
"routeId": "cmisbzsuo0051xvdd00nndi3q",
"moleculeId": "k6c6cmdoshly08w71j6fen7u",
"parentId": "cmisbzsus0055xvddivqn1ukj",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "k6c6cmdoshly08w71j6fen7u",
"inchikey": "AYRKHOMHAFKXFZ-UHFFFAOYSA-N",
"smiles": "IC1(Sc2ccccc2)CC1"
},
"children": [
{
"id": "cmisbzsut0058xvddqvma3kvk",
"routeId": "cmisbzsuo0051xvdd00nndi3q",
"moleculeId": "dndux6eniva25g9lmb531lmq",
"parentId": "cmisbzsus0056xvddfe2e42zo",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dndux6eniva25g9lmb531lmq",
"inchikey": "LQZMLBORDGWNPD-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1I"
},
"children": []
},
{
"id": "cmisbzsut0059xvdduh1ao9ic",
"routeId": "cmisbzsuo0051xvdd00nndi3q",
"moleculeId": "wqizxwpmmf7xkub7unm5v2me",
"parentId": "cmisbzsus0056xvddfe2e42zo",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "wqizxwpmmf7xkub7unm5v2me",
"inchikey": "YIBKCPJOFAUAKY-UHFFFAOYSA-N",
"smiles": "c1ccc(SC2CC2)cc1"
},
"children": []
}
]
},
{
"id": "cmisbzsut0057xvddnugzs59w",
"routeId": "cmisbzsuo0051xvdd00nndi3q",
"moleculeId": "nh5hw7bep1w43q986vuc8aeu",
"parentId": "cmisbzsus0055xvddivqn1ukj",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "nh5hw7bep1w43q986vuc8aeu",
"inchikey": "DOWNGLMVNBZIBG-UHFFFAOYSA-N",
"smiles": "O=c1ccc([N+](=O)[O-])c(Cl)[nH]1"
},
"children": []
}
]
}
]
}
}