Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(Nc1cc(C(F)(F)F)cnc1O)c1ccncc1Cl
InChiKey
IXGIENMEJPITMU-UHFFFAOYSA-N
Route Content Hash
7a9c4ae42d3495215ac22583c61562653f3182918295559b7b9b9425535f3f15
Route Signature
21c4ea300e74a1ca98ae2e49ecee900fa3b731209ec47164c502a014dedd9a76
Synthesis route with 2 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzwqj008szfdd6ciewf4x",
"signature": "21c4ea300e74a1ca98ae2e49ecee900fa3b731209ec47164c502a014dedd9a76",
"contentHash": "7a9c4ae42d3495215ac22583c61562653f3182918295559b7b9b9425535f3f15",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisbzwqj008rzfddv9ouuo7g",
"benchmarkSetId": "cmisbzwn80000zfdd10l1xe0k",
"targetId": "n5-07586",
"moleculeId": "dj6xcwmw12b93sqyzco62h1r",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "dj6xcwmw12b93sqyzco62h1r",
"inchikey": "IXGIENMEJPITMU-UHFFFAOYSA-N",
"smiles": "O=C(Nc1cc(C(F)(F)F)cnc1O)c1ccncc1Cl"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzwqj008tzfddnxw8xhnt",
"routeId": "cmisbzwqj008szfdd6ciewf4x",
"moleculeId": "dj6xcwmw12b93sqyzco62h1r",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120108586A1;1070;1208507\",\"rsmi\":\"Cl[C:2](=[O:1])[c:15]1[c:16]([Cl:17])[cH:18][n:19][cH:20][cH:21]1.[NH2:3][c:4]1[cH:5][c:6]([C:7]([F:8])([F:9])[F:10])[cH:11][n:12][c:13]1[OH:14]>CCN(CC)CC.CN(C)C=O.O>[O:1]=[C:2]([NH:3][c:4]1[cH:5][c:6]([C:7]([F:8])([F:9])[F:10])[cH:11][n:12][c:13]1[OH:14])[c:15]1[c:16]([Cl:17])[cH:18][n:19][cH:20][cH:21]1\"}",
"molecule": {
"id": "dj6xcwmw12b93sqyzco62h1r",
"inchikey": "IXGIENMEJPITMU-UHFFFAOYSA-N",
"smiles": "O=C(Nc1cc(C(F)(F)F)cnc1O)c1ccncc1Cl"
},
"children": [
{
"id": "cmisbzwqk008uzfddmjvsvl6o",
"routeId": "cmisbzwqj008szfdd6ciewf4x",
"moleculeId": "nq3xgkku3223eehvrpuuqgmf",
"parentId": "cmisbzwqj008tzfddnxw8xhnt",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120108586A1;1066;1208504\",\"rsmi\":\"O=[N+:1]([O-])[c:2]1[cH:3][c:4]([C:5]([F:6])([F:7])[F:8])[cH:9][n:10][c:11]1[OH:12]>CO.[H][H].[Pd]>[NH2:1][c:2]1[cH:3][c:4]([C:5]([F:6])([F:7])[F:8])[cH:9][n:10][c:11]1[OH:12]\"}",
"molecule": {
"id": "nq3xgkku3223eehvrpuuqgmf",
"inchikey": "UKJVAYOQXPDMHO-UHFFFAOYSA-N",
"smiles": "Nc1cc(C(F)(F)F)c[nH]c1=O"
},
"children": [
{
"id": "cmisbzwqk008wzfddutpybti2",
"routeId": "cmisbzwqj008szfdd6ciewf4x",
"moleculeId": "gzao4nrnmfuktvbaac4vy95q",
"parentId": "cmisbzwqk008uzfddmjvsvl6o",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "gzao4nrnmfuktvbaac4vy95q",
"inchikey": "JYXKHKBZLLIWEV-UHFFFAOYSA-N",
"smiles": "O=c1[nH]cc(C(F)(F)F)cc1[N+](=O)[O-]"
},
"children": []
}
]
},
{
"id": "cmisbzwqk008vzfddzujbqczn",
"routeId": "cmisbzwqj008szfdd6ciewf4x",
"moleculeId": "f95aaec9e8qvxp2tp0usx4tl",
"parentId": "cmisbzwqj008tzfddnxw8xhnt",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120108586A1;1038;1208490\",\"rsmi\":\"O=S(Cl)[Cl:3].O[C:2](=[O:1])[c:4]1[c:5]([Cl:6])[cH:7][n:8][cH:9][cH:10]1>CN(C)C=O>[O:1]=[C:2]([Cl:3])[c:4]1[c:5]([Cl:6])[cH:7][n:8][cH:9][cH:10]1\"}",
"molecule": {
"id": "f95aaec9e8qvxp2tp0usx4tl",
"inchikey": "TXZFUXXDGJSIQJ-UHFFFAOYSA-N",
"smiles": "O=C(Cl)c1ccncc1Cl"
},
"children": [
{
"id": "cmisbzwqk008xzfdd51ltizxw",
"routeId": "cmisbzwqj008szfdd6ciewf4x",
"moleculeId": "c0dyhhkhqdrtutq7e2idkv9q",
"parentId": "cmisbzwqk008vzfddzujbqczn",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "c0dyhhkhqdrtutq7e2idkv9q",
"inchikey": "MYAZXWFEMDJTFE-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ccncc1Cl"
},
"children": []
},
{
"id": "cmisbzwqk008yzfddw2uadwst",
"routeId": "cmisbzwqj008szfdd6ciewf4x",
"moleculeId": "dwchgnhfvvkjv1mlo0qjk3ga",
"parentId": "cmisbzwqk008vzfddzujbqczn",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dwchgnhfvvkjv1mlo0qjk3ga",
"inchikey": "FYSNRJHAOHDILO-UHFFFAOYSA-N",
"smiles": "O=S(Cl)Cl"
},
"children": []
}
]
}
]
}
}