Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)OC(=O)Nc1ccc(-c2ccc3c(N)n[nH]c3c2F)cc1F
InChiKey
GOMKUUJOWDQCOS-UHFFFAOYSA-N
Route Content Hash
9783531aae8d1700089fb7675b6cb38d5cb06ce2d508b21a1b2f4c4a473a5786
Route Signature
5dc8790af96a5e0bc7de1d0940e99e2fbc094776ea952ddace52a7dd9dcd84a5
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": "cmisbzzzj018919ddbdx1hpld",
"signature": "5dc8790af96a5e0bc7de1d0940e99e2fbc094776ea952ddace52a7dd9dcd84a5",
"contentHash": "9783531aae8d1700089fb7675b6cb38d5cb06ce2d508b21a1b2f4c4a473a5786",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisbzzzj018819ddfo99l97v",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-09603",
"moleculeId": "g6objq7lbvwg3q6676wjrk8x",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "g6objq7lbvwg3q6676wjrk8x",
"inchikey": "GOMKUUJOWDQCOS-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)Nc1ccc(-c2ccc3c(N)n[nH]c3c2F)cc1F"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzzk018a19ddhw5wkfjg",
"routeId": "cmisbzzzj018919ddbdx1hpld",
"moleculeId": "g6objq7lbvwg3q6676wjrk8x",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070161626A1;0206;472894\",\"rsmi\":\"F[c:22]1[c:17]([C:18]#[N:19])[cH:16][cH:15][c:14](-[c:13]2[cH:12][c:10]([F:11])[c:9]([NH:8][C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[cH:26][cH:25]2)[c:23]1[F:24].[NH2:20][NH2:21]>CCO.O>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][c:9]1[c:10]([F:11])[cH:12][c:13](-[c:14]2[cH:15][cH:16][c:17]3[c:18]([NH2:19])[n:20][nH:21][c:22]3[c:23]2[F:24])[cH:25][cH:26]1\"}",
"molecule": {
"id": "g6objq7lbvwg3q6676wjrk8x",
"inchikey": "GOMKUUJOWDQCOS-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)Nc1ccc(-c2ccc3c(N)n[nH]c3c2F)cc1F"
},
"children": [
{
"id": "cmisbzzzk018b19dd9m4q7kbv",
"routeId": "cmisbzzzj018919ddbdx1hpld",
"moleculeId": "k0xf2d139a2wokq2cttv6z6k",
"parentId": "cmisbzzzk018a19ddhw5wkfjg",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070161626A1;0208;472895\",\"rsmi\":\"O=S(=O)(O[c:14]1[c:15]([F:16])[c:17]([F:18])[c:19]([C:20]#[N:21])[cH:22][cH:23]1)C(F)(F)F.OB(O)[c:13]1[cH:12][c:10]([F:11])[c:9]([NH:8][C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[cH:25][cH:24]1>C1COCCO1.O.O=C(O)O.[Na+].[Na+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][c:9]1[c:10]([F:11])[cH:12][c:13](-[c:14]2[c:15]([F:16])[c:17]([F:18])[c:19]([C:20]#[N:21])[cH:22][cH:23]2)[cH:24][cH:25]1\"}",
"molecule": {
"id": "k0xf2d139a2wokq2cttv6z6k",
"inchikey": "HQMLWJGZSMJMSZ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)Nc1ccc(-c2ccc(C#N)c(F)c2F)cc1F"
},
"children": [
{
"id": "cmisbzzzk018d19ddblwg5sxt",
"routeId": "cmisbzzzj018919ddbdx1hpld",
"moleculeId": "hog17fc7kigrmocpgv6y7ws8",
"parentId": "cmisbzzzk018b19dd9m4q7kbv",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "hog17fc7kigrmocpgv6y7ws8",
"inchikey": "KZDXWWVPJSNDSD-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)Nc1ccc(B(O)O)cc1F"
},
"children": []
},
{
"id": "cmisbzzzk018e19ddlouicq9g",
"routeId": "cmisbzzzj018919ddbdx1hpld",
"moleculeId": "qkq23ypjzvywky4h5d07ry65",
"parentId": "cmisbzzzk018b19dd9m4q7kbv",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070161626A1;0210;472896\",\"rsmi\":\"O=S(=O)(N(c1ccccc1)[S:10](=[O:11])(=[O:12])[C:13]([F:14])([F:15])[F:16])C(F)(F)F.[N:1]#[C:2][c:3]1[c:4]([F:5])[c:6]([F:7])[c:8]([OH:9])[cH:17][cH:18]1>CN(C)C=O.[HH].[Na+]>[N:1]#[C:2][c:3]1[c:4]([F:5])[c:6]([F:7])[c:8]([O:9][S:10](=[O:11])(=[O:12])[C:13]([F:14])([F:15])[F:16])[cH:17][cH:18]1\"}",
"molecule": {
"id": "qkq23ypjzvywky4h5d07ry65",
"inchikey": "FVOWLOVLJOPZAZ-UHFFFAOYSA-N",
"smiles": "N#Cc1ccc(OS(=O)(=O)C(F)(F)F)c(F)c1F"
},
"children": [
{
"id": "cmisbzzzl018f19dd5ubqovzi",
"routeId": "cmisbzzzj018919ddbdx1hpld",
"moleculeId": "gdq6tftqpt0goywizgvyej6z",
"parentId": "cmisbzzzk018e19ddlouicq9g",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "gdq6tftqpt0goywizgvyej6z",
"inchikey": "UIJJJWADIVZXNT-UHFFFAOYSA-N",
"smiles": "N#Cc1ccc(O)c(F)c1F"
},
"children": []
},
{
"id": "cmisbzzzl018g19dd1tgx0srn",
"routeId": "cmisbzzzj018919ddbdx1hpld",
"moleculeId": "oq16ibg7d9dugk7ri9qxwm53",
"parentId": "cmisbzzzk018e19ddlouicq9g",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "oq16ibg7d9dugk7ri9qxwm53",
"inchikey": "DIOHEXPTUTVCNX-UHFFFAOYSA-N",
"smiles": "O=S(=O)(N(c1ccccc1)S(=O)(=O)C(F)(F)F)C(F)(F)F"
},
"children": []
}
]
}
]
},
{
"id": "cmisbzzzk018c19ddua2zyc6d",
"routeId": "cmisbzzzj018919ddbdx1hpld",
"moleculeId": "l80gvzmyjlvitqhtjl91wsm1",
"parentId": "cmisbzzzk018a19ddhw5wkfjg",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "l80gvzmyjlvitqhtjl91wsm1",
"inchikey": "OAKJQQAXSVQMHS-UHFFFAOYSA-N",
"smiles": "NN"
},
"children": []
}
]
}
}