Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC(C)(CC(=O)Nc1cccc(OCc2ccccc2)c1)OC
InChiKey
GYTGFPJNMSSWMR-UHFFFAOYSA-N
Route Content Hash
90c0d09688185beaff6b3034eb5c6138e54a96b882048f5d0211afff57ff6134
Route Signature
478a35836545454eac4c1c75a49ed7894b677d38f9d4add7e1aefa2adc876b5c
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": "cmisc09vz002n7qddhl47mu7z",
"signature": "478a35836545454eac4c1c75a49ed7894b677d38f9d4add7e1aefa2adc876b5c",
"contentHash": "90c0d09688185beaff6b3034eb5c6138e54a96b882048f5d0211afff57ff6134",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc09vz002m7qddnid5rr7h",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-05836",
"moleculeId": "h1s2ke3plp2qmu558nw8gxm5",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "h1s2ke3plp2qmu558nw8gxm5",
"inchikey": "GYTGFPJNMSSWMR-UHFFFAOYSA-N",
"smiles": "COC(C)(CC(=O)Nc1cccc(OCc2ccccc2)c1)OC"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc09vz002o7qddsxgqqkf0",
"routeId": "cmisc09vz002n7qddhl47mu7z",
"moleculeId": "h1s2ke3plp2qmu558nw8gxm5",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04036633;;27766\",\"rsmi\":\"O=[C:3]([CH3:4])[CH2:5][C:6](=[O:7])[NH:8][c:9]1[cH:10][c:11]([O:12][CH2:13][c:14]2[cH:15][cH:16][cH:17][cH:18][cH:19]2)[cH:20][cH:21][cH:22]1.OC(O)[O:2][CH3:1].[OH:23][CH3:24]>c1ccc2ncccc2c1>[CH3:1][O:2][C:3]([CH3:4])([CH2:5][C:6](=[O:7])[NH:8][c:9]1[cH:10][c:11]([O:12][CH2:13][c:14]2[cH:15][cH:16][cH:17][cH:18][cH:19]2)[cH:20][cH:21][cH:22]1)[O:23][CH3:24]\"}",
"molecule": {
"id": "h1s2ke3plp2qmu558nw8gxm5",
"inchikey": "GYTGFPJNMSSWMR-UHFFFAOYSA-N",
"smiles": "COC(C)(CC(=O)Nc1cccc(OCc2ccccc2)c1)OC"
},
"children": [
{
"id": "cmisc09w0002p7qddmh9lac2w",
"routeId": "cmisc09vz002n7qddhl47mu7z",
"moleculeId": "esqj2podgyticnszhwtf8ke8",
"parentId": "cmisc09vz002o7qddsxgqqkf0",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04036633;;27760\",\"rsmi\":\"[CH2:1]=[C:2]1[O:3][C:5](=[O:6])[CH2:4]1.[NH2:7][c:8]1[cH:9][c:10]([O:11][CH2:12][c:13]2[cH:14][cH:15][cH:16][cH:17][cH:18]2)[cH:19][cH:20][cH:21]1>>[CH3:1][C:2](=[O:3])[CH2:4][C:5](=[O:6])[NH:7][c:8]1[cH:9][c:10]([O:11][CH2:12][c:13]2[cH:14][cH:15][cH:16][cH:17][cH:18]2)[cH:19][cH:20][cH:21]1\"}",
"molecule": {
"id": "esqj2podgyticnszhwtf8ke8",
"inchikey": "WATUGKQZYSMHHB-UHFFFAOYSA-N",
"smiles": "CC(=O)CC(=O)Nc1cccc(OCc2ccccc2)c1"
},
"children": [
{
"id": "cmisc09w0002s7qddevoinpeq",
"routeId": "cmisc09vz002n7qddhl47mu7z",
"moleculeId": "xdxuemcrf6whd0or78km5sd9",
"parentId": "cmisc09w0002p7qddmh9lac2w",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "xdxuemcrf6whd0or78km5sd9",
"inchikey": "WASQWSOJHCZDFK-UHFFFAOYSA-N",
"smiles": "C=C1CC(=O)O1"
},
"children": []
},
{
"id": "cmisc09w0002t7qdda4bmodm5",
"routeId": "cmisc09vz002n7qddhl47mu7z",
"moleculeId": "lgsg1hbd3nolq9zhy3k8t2b3",
"parentId": "cmisc09w0002p7qddmh9lac2w",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lgsg1hbd3nolq9zhy3k8t2b3",
"inchikey": "IGPFOKFDBICQMC-UHFFFAOYSA-N",
"smiles": "Nc1cccc(OCc2ccccc2)c1"
},
"children": []
}
]
},
{
"id": "cmisc09w0002q7qdd9bnrjv2g",
"routeId": "cmisc09vz002n7qddhl47mu7z",
"moleculeId": "y790ioi31weqeg9ahm6kojx2",
"parentId": "cmisc09vz002o7qddsxgqqkf0",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "y790ioi31weqeg9ahm6kojx2",
"inchikey": "OKKJLVBELUTLKV-UHFFFAOYSA-N",
"smiles": "CO"
},
"children": []
},
{
"id": "cmisc09w0002r7qdd39wtyr93",
"routeId": "cmisc09vz002n7qddhl47mu7z",
"moleculeId": "oq619wefv2nx2jhucqy546fk",
"parentId": "cmisc09vz002o7qddsxgqqkf0",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "oq619wefv2nx2jhucqy546fk",
"inchikey": "YENFRIPPRDTIBH-UHFFFAOYSA-N",
"smiles": "COC(O)O"
},
"children": []
}
]
}
}