Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=Cc1ccc2oc(Cc3ccc(F)cc3)cc2c1
InChiKey
VUGNEZBUJIAOSE-UHFFFAOYSA-N
Route Content Hash
8bd599ae76389e43ee0855b891b2a67f847f04cb06b523633f213f360e451b20
Route Signature
c7b95c6ead40a3a3c35f024ae8dd5b46b68383f32cea01615468ee860254c215
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": "cmisc000b01bf19ddpwj1kvqu",
"signature": "c7b95c6ead40a3a3c35f024ae8dd5b46b68383f32cea01615468ee860254c215",
"contentHash": "8bd599ae76389e43ee0855b891b2a67f847f04cb06b523633f213f360e451b20",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc000b01be19ddgc67iscl",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-04454",
"moleculeId": "b0yugbo782klvzyilhv38h6f",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "b0yugbo782klvzyilhv38h6f",
"inchikey": "VUGNEZBUJIAOSE-UHFFFAOYSA-N",
"smiles": "O=Cc1ccc2oc(Cc3ccc(F)cc3)cc2c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc000c01bg19ddyo0uj1fn",
"routeId": "cmisc000b01bf19ddpwj1kvqu",
"moleculeId": "b0yugbo782klvzyilhv38h6f",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090062348A1;0445;676001\",\"rsmi\":\"C1C[O:1][CH:2]([c:3]2[cH:4][c:5]3[c:6]([cH:7][cH:8]2)[o:9][c:10]([CH2:11][c:12]2[cH:13][cH:14][c:15]([F:16])[cH:17][cH:18]2)[cH:19]3)O1>BrC(Br)(Br)Br.ClCCl.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[O:1]=[CH:2][c:3]1[cH:4][c:5]2[c:6]([cH:7][cH:8]1)[o:9][c:10]([CH2:11][c:12]1[cH:13][cH:14][c:15]([F:16])[cH:17][cH:18]1)[cH:19]2\"}",
"molecule": {
"id": "b0yugbo782klvzyilhv38h6f",
"inchikey": "VUGNEZBUJIAOSE-UHFFFAOYSA-N",
"smiles": "O=Cc1ccc2oc(Cc3ccc(F)cc3)cc2c1"
},
"children": [
{
"id": "cmisc000c01bh19ddt5a3q7cx",
"routeId": "cmisc000b01bf19ddpwj1kvqu",
"moleculeId": "gv15ubbsyicbgnrsqoo42t3z",
"parentId": "cmisc000c01bg19ddyo0uj1fn",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090062348A1;0444;676000\",\"rsmi\":\"O=[C:6]([c:5]1[cH:4][cH:3][c:2]([F:1])[cH:22][cH:21]1)[c:7]1[cH:8][c:9]2[c:10]([cH:11][cH:12][c:13]([CH:14]3[O:15][CH2:16][CH2:17][O:18]3)[cH:19]2)[o:20]1>NN.O.OCCO.Cl.[K+].[Na+].O>[F:1][c:2]1[cH:3][cH:4][c:5]([CH2:6][c:7]2[cH:8][c:9]3[c:10]([cH:11][cH:12][c:13]([CH:14]4[O:15][CH2:16][CH2:17][O:18]4)[cH:19]3)[o:20]2)[cH:21][cH:22]1\"}",
"molecule": {
"id": "gv15ubbsyicbgnrsqoo42t3z",
"inchikey": "CRBDUBHARIRLKP-UHFFFAOYSA-N",
"smiles": "Fc1ccc(Cc2cc3cc(C4OCCO4)ccc3o2)cc1"
},
"children": [
{
"id": "cmisc000c01bi19ddbv99yyk0",
"routeId": "cmisc000b01bf19ddpwj1kvqu",
"moleculeId": "rrnfxlg47p34g6k8g6wrocbj",
"parentId": "cmisc000c01bh19ddt5a3q7cx",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090062348A1;0443;675999\",\"rsmi\":\"O[CH2:19][CH2:20][OH:21].[O:1]=[C:2]([c:3]1[cH:4][cH:5][c:6]([F:7])[cH:8][cH:9]1)[c:10]1[cH:11][c:12]2[c:13]([cH:14][cH:15][c:16]([CH:17]=[O:18])[cH:22]2)[o:23]1>CC1(C)C2CC[C@@]1(CS(=O)(=O)O)C(=O)C2.Cc1ccccc1.O=C(O)O.[Na+]>[O:1]=[C:2]([c:3]1[cH:4][cH:5][c:6]([F:7])[cH:8][cH:9]1)[c:10]1[cH:11][c:12]2[c:13]([cH:14][cH:15][c:16]([CH:17]3[O:18][CH2:19][CH2:20][O:21]3)[cH:22]2)[o:23]1\"}",
"molecule": {
"id": "rrnfxlg47p34g6k8g6wrocbj",
"inchikey": "LCGAHGHIBANCCL-UHFFFAOYSA-N",
"smiles": "O=C(c1ccc(F)cc1)c1cc2cc(C3OCCO3)ccc2o1"
},
"children": [
{
"id": "cmisc000c01bj19dddvl1ww1m",
"routeId": "cmisc000b01bf19ddpwj1kvqu",
"moleculeId": "hq5k5unie5trv93blk8c645g",
"parentId": "cmisc000c01bi19ddbv99yyk0",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "hq5k5unie5trv93blk8c645g",
"inchikey": "QZUPNKHXOIBWRD-UHFFFAOYSA-N",
"smiles": "O=Cc1ccc2oc(C(=O)c3ccc(F)cc3)cc2c1"
},
"children": []
},
{
"id": "cmisc000c01bk19ddal2ngb6i",
"routeId": "cmisc000b01bf19ddpwj1kvqu",
"moleculeId": "tk01vcqvdbi91gdmuscr5z5t",
"parentId": "cmisc000c01bi19ddbv99yyk0",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "tk01vcqvdbi91gdmuscr5z5t",
"inchikey": "LYCAIKOWRPUZTN-UHFFFAOYSA-N",
"smiles": "OCCO"
},
"children": []
}
]
}
]
}
]
}
}