Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1ccc(Cl)cc1S(=O)(=O)Oc1cc(C)cc(OCCCON2C(=O)c3ccccc3C2=O)c1
InChiKey
UEXWQHPQODDZQG-UHFFFAOYSA-N
Route Content Hash
da8dc05f6d405a991fe74293312c150043e1d50cc99c995cf3c27b11697218e1
Route Signature
bddd97c366057153abfbe2733d3065ed5814037f887704204afe178ff722ffe0
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": "cmisc0a1q00ls7qddbnki02u3",
"signature": "bddd97c366057153abfbe2733d3065ed5814037f887704204afe178ff722ffe0",
"contentHash": "da8dc05f6d405a991fe74293312c150043e1d50cc99c995cf3c27b11697218e1",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0a1q00lr7qddhsriri12",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-08963",
"moleculeId": "zduqa4m2y4ud3rpndjgi7707",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "zduqa4m2y4ud3rpndjgi7707",
"inchikey": "UEXWQHPQODDZQG-UHFFFAOYSA-N",
"smiles": "COc1ccc(Cl)cc1S(=O)(=O)Oc1cc(C)cc(OCCCON2C(=O)c3ccccc3C2=O)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a1q00lt7qddhc5zhz5n",
"routeId": "cmisc0a1q00ls7qddbnki02u3",
"moleculeId": "zduqa4m2y4ud3rpndjgi7707",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06235778B1;;511877\",\"rsmi\":\"O[CH2:18][CH2:17][CH2:16][O:15][c:14]1[cH:13][c:11]([CH3:12])[cH:10][c:9]([O:8][S:5]([c:4]2[c:3]([O:2][CH3:1])[cH:36][cH:35][c:33]([Cl:34])[cH:32]2)(=[O:6])=[O:7])[cH:31]1.[OH:19][N:20]1[C:21](=[O:22])[c:23]2[cH:24][cH:25][cH:26][cH:27][c:28]2[C:29]1=[O:30]>C1CCOC1.CCOC(=O)N=NC(=O)OCC.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][O:2][c:3]1[c:4]([S:5](=[O:6])(=[O:7])[O:8][c:9]2[cH:10][c:11]([CH3:12])[cH:13][c:14]([O:15][CH2:16][CH2:17][CH2:18][O:19][N:20]3[C:21](=[O:22])[c:23]4[cH:24][cH:25][cH:26][cH:27][c:28]4[C:29]3=[O:30])[cH:31]2)[cH:32][c:33]([Cl:34])[cH:35][cH:36]1\"}",
"molecule": {
"id": "zduqa4m2y4ud3rpndjgi7707",
"inchikey": "UEXWQHPQODDZQG-UHFFFAOYSA-N",
"smiles": "COc1ccc(Cl)cc1S(=O)(=O)Oc1cc(C)cc(OCCCON2C(=O)c3ccccc3C2=O)c1"
},
"children": [
{
"id": "cmisc0a1r00lu7qdd0vx32or3",
"routeId": "cmisc0a1q00ls7qddbnki02u3",
"moleculeId": "x4dv2yf34ady4deus2gom99m",
"parentId": "cmisc0a1q00lt7qddhc5zhz5n",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06235778B1;;511876\",\"rsmi\":\"O[CH2:16][CH2:17][CH2:18][OH:19].[CH3:1][O:2][c:3]1[c:4]([S:5](=[O:6])(=[O:7])[O:8][c:9]2[cH:10][c:11]([CH3:12])[cH:13][c:14]([OH:15])[cH:20]2)[cH:21][c:22]([Cl:23])[cH:24][cH:25]1>C1CCOC1.CCCCP(CCCC)CCCC.CCOCC.ClCCl.O=C(N=NC(=O)N1CCCCC1)N1CCCCC1>[CH3:1][O:2][c:3]1[c:4]([S:5](=[O:6])(=[O:7])[O:8][c:9]2[cH:10][c:11]([CH3:12])[cH:13][c:14]([O:15][CH2:16][CH2:17][CH2:18][OH:19])[cH:20]2)[cH:21][c:22]([Cl:23])[cH:24][cH:25]1\"}",
"molecule": {
"id": "x4dv2yf34ady4deus2gom99m",
"inchikey": "OGSFTVYKYGBKOM-UHFFFAOYSA-N",
"smiles": "COc1ccc(Cl)cc1S(=O)(=O)Oc1cc(C)cc(OCCCO)c1"
},
"children": [
{
"id": "cmisc0a1r00lw7qdduzqvq60q",
"routeId": "cmisc0a1q00ls7qddbnki02u3",
"moleculeId": "iw8wg54d85dms5kgihts5vcq",
"parentId": "cmisc0a1r00lu7qdd0vx32or3",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06235778B1;;511870\",\"rsmi\":\"Cl[S:5]([c:4]1[c:3]([O:2][CH3:1])[cH:21][cH:20][c:18]([Cl:19])[cH:17]1)(=[O:6])=[O:7].[OH:8][c:9]1[cH:10][c:11]([CH3:12])[cH:13][c:14]([OH:15])[cH:16]1>C1CCOC1.CCCCOCCCC.O.O=C(O)O.[Na+]>[CH3:1][O:2][c:3]1[c:4]([S:5](=[O:6])(=[O:7])[O:8][c:9]2[cH:10][c:11]([CH3:12])[cH:13][c:14]([OH:15])[cH:16]2)[cH:17][c:18]([Cl:19])[cH:20][cH:21]1\"}",
"molecule": {
"id": "iw8wg54d85dms5kgihts5vcq",
"inchikey": "ABURZMNVRVIFEQ-UHFFFAOYSA-N",
"smiles": "COc1ccc(Cl)cc1S(=O)(=O)Oc1cc(C)cc(O)c1"
},
"children": [
{
"id": "cmisc0a1r00ly7qddxp1393fl",
"routeId": "cmisc0a1q00ls7qddbnki02u3",
"moleculeId": "ehe4swwh6rgztpgy73yisul6",
"parentId": "cmisc0a1r00lw7qdduzqvq60q",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ehe4swwh6rgztpgy73yisul6",
"inchikey": "FCJGLIMDVOTBLO-UHFFFAOYSA-N",
"smiles": "COc1ccc(Cl)cc1S(=O)(=O)Cl"
},
"children": []
},
{
"id": "cmisc0a1r00lz7qddvkbpj2gx",
"routeId": "cmisc0a1q00ls7qddbnki02u3",
"moleculeId": "hvnh92t60iiafccb016irbgo",
"parentId": "cmisc0a1r00lw7qdduzqvq60q",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "hvnh92t60iiafccb016irbgo",
"inchikey": "OIPPWFOQEKKFEE-UHFFFAOYSA-N",
"smiles": "Cc1cc(O)cc(O)c1"
},
"children": []
}
]
},
{
"id": "cmisc0a1r00lx7qddtv6j3ma7",
"routeId": "cmisc0a1q00ls7qddbnki02u3",
"moleculeId": "yqhoupltl1x8nmh641194n63",
"parentId": "cmisc0a1r00lu7qdd0vx32or3",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "yqhoupltl1x8nmh641194n63",
"inchikey": "YPFDHNVEDLHUCE-UHFFFAOYSA-N",
"smiles": "OCCCO"
},
"children": []
}
]
},
{
"id": "cmisc0a1r00lv7qdd5kuh3hmw",
"routeId": "cmisc0a1q00ls7qddbnki02u3",
"moleculeId": "l1i0a41hti7xp0h90vx4ypal",
"parentId": "cmisc0a1q00lt7qddhc5zhz5n",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "l1i0a41hti7xp0h90vx4ypal",
"inchikey": "CFMZSMGAMPBRBE-UHFFFAOYSA-N",
"smiles": "O=C1c2ccccc2C(=O)N1O"
},
"children": []
}
]
}
}