Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCCC(=O)c1c(-c2ccc3c(Br)c(OCC(=O)O)ccc3c2)oc2ccccc12
InChiKey
KKXPVEAUYBUNSF-UHFFFAOYSA-N
Route Content Hash
a5fdd57cd558a9c8cc64c230e3118f73e31134114bf0e58a4f92de2b3d2d2bf7
Route Signature
7b2e9c4dc74a5a9f2bb3383d3f2f73bdfd45c5a6c27ed81f7dea8e31b1af9dca
Synthesis route with 6 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00ib03a119ddp7ho8ybj",
"signature": "7b2e9c4dc74a5a9f2bb3383d3f2f73bdfd45c5a6c27ed81f7dea8e31b1af9dca",
"contentHash": "a5fdd57cd558a9c8cc64c230e3118f73e31134114bf0e58a4f92de2b3d2d2bf7",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc00ia03a019ddwu9nxfdw",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-03681",
"moleculeId": "ennza7mtn69c69ecojxcp0zk",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "ennza7mtn69c69ecojxcp0zk",
"inchikey": "KKXPVEAUYBUNSF-UHFFFAOYSA-N",
"smiles": "CCCCC(=O)c1c(-c2ccc3c(Br)c(OCC(=O)O)ccc3c2)oc2ccccc12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00ib03a219dd3v0tgkh9",
"routeId": "cmisc00ib03a119ddp7ho8ybj",
"moleculeId": "ennza7mtn69c69ecojxcp0zk",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06599925B2;;613920\",\"rsmi\":\"CC[O:22][C:20]([CH2:19][O:18][c:17]1[cH:16][cH:15][c:13]2[c:12]([cH:11][cH:10][c:9](-[c:8]3[c:7]([C:5]([CH2:4][CH2:3][CH2:2][CH3:1])=[O:6])[c:27]4[c:26]([o:25]3)[cH:31][cH:30][cH:29][cH:28]4)[cH:14]2)[c:23]1[Br:24])=[O:21]>CCO.[Na+].O>[CH3:1][CH2:2][CH2:3][CH2:4][C:5](=[O:6])[c:7]1[c:8](-[c:9]2[cH:10][cH:11][c:12]3[c:13]([cH:14]2)[cH:15][cH:16][c:17]([O:18][CH2:19][C:20](=[O:21])[OH:22])[c:23]3[Br:24])[o:25][c:26]2[c:27]1[cH:28][cH:29][cH:30][cH:31]2\"}",
"molecule": {
"id": "ennza7mtn69c69ecojxcp0zk",
"inchikey": "KKXPVEAUYBUNSF-UHFFFAOYSA-N",
"smiles": "CCCCC(=O)c1c(-c2ccc3c(Br)c(OCC(=O)O)ccc3c2)oc2ccccc12"
},
"children": [
{
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"parentId": "cmisc00ib03a219dd3v0tgkh9",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06599925B2;;613919\",\"rsmi\":\"Br[CH2:19][C:20](=[O:21])[O:22][CH2:23][CH3:24].[CH3:1][CH2:2][CH2:3][CH2:4][C:5](=[O:6])[c:7]1[c:8](-[c:9]2[cH:10][cH:11][c:12]3[c:13]([cH:14]2)[cH:15][cH:16][c:17]([OH:18])[c:25]3[Br:26])[o:27][c:28]2[c:29]1[cH:30][cH:31][cH:32][cH:33]2>CN(C)C=O.[HH].[Na+]>[CH3:1][CH2:2][CH2:3][CH2:4][C:5](=[O:6])[c:7]1[c:8](-[c:9]2[cH:10][cH:11][c:12]3[c:13]([cH:14]2)[cH:15][cH:16][c:17]([O:18][CH2:19][C:20](=[O:21])[O:22][CH2:23][CH3:24])[c:25]3[Br:26])[o:27][c:28]2[c:29]1[cH:30][cH:31][cH:32][cH:33]2\"}",
"molecule": {
"id": "jh6f9bu7pzcsjb9uvxuqai25",
"inchikey": "KEHMPPDXSFCRPZ-UHFFFAOYSA-N",
"smiles": "CCCCC(=O)c1c(-c2ccc3c(Br)c(OCC(=O)OCC)ccc3c2)oc2ccccc12"
},
"children": [
{
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"parentId": "cmisc00ic03a319ddrn7xs91s",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06599925B2;;613908\",\"rsmi\":\"Br[Br:17].[CH3:1][CH2:2][CH2:3][CH2:4][C:5](=[O:6])[c:7]1[c:8](-[c:9]2[cH:10][c:11]3[cH:12][cH:13][c:14]([OH:15])[cH:16][c:18]3[cH:19][cH:20]2)[o:21][c:22]2[c:23]1[cH:24][cH:25][cH:26][cH:27]2>CC(=O)O.CC(=O)O.O.[K+]>[CH3:1][CH2:2][CH2:3][CH2:4][C:5](=[O:6])[c:7]1[c:8](-[c:9]2[cH:10][c:11]3[cH:12][cH:13][c:14]([OH:15])[c:16]([Br:17])[c:18]3[cH:19][cH:20]2)[o:21][c:22]2[c:23]1[cH:24][cH:25][cH:26][cH:27]2\"}",
"molecule": {
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"inchikey": "IMWJWSCLGOVVGL-UHFFFAOYSA-N",
"smiles": "CCCCC(=O)c1c(-c2ccc3c(Br)c(O)ccc3c2)oc2ccccc12"
},
"children": [
{
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"isLeaf": true,
"reactionHash": null,
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"molecule": {
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"inchikey": "GDTBXPJZTBHREO-UHFFFAOYSA-N",
"smiles": "BrBr"
},
"children": []
},
{
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"moleculeId": "i50n71jup7uyt53x5ql0dtpd",
"parentId": "cmisc00ic03a419dd7q06w0ag",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06599925B2;;613907\",\"rsmi\":\"C[O:15][c:14]1[cH:13][cH:12][c:11]2[cH:10][c:9](-[c:8]3[c:7]([C:5]([CH2:4][CH2:3][CH2:2][CH3:1])=[O:6])[c:22]4[c:21]([o:20]3)[cH:26][cH:25][cH:24][cH:23]4)[cH:19][cH:18][c:17]2[cH:16]1>BrB(Br)Br.ClCCl>[CH3:1][CH2:2][CH2:3][CH2:4][C:5](=[O:6])[c:7]1[c:8](-[c:9]2[cH:10][c:11]3[cH:12][cH:13][c:14]([OH:15])[cH:16][c:17]3[cH:18][cH:19]2)[o:20][c:21]2[c:22]1[cH:23][cH:24][cH:25][cH:26]2\"}",
"molecule": {
"id": "i50n71jup7uyt53x5ql0dtpd",
"inchikey": "KWJRKYUPRWEERT-UHFFFAOYSA-N",
"smiles": "CCCCC(=O)c1c(-c2ccc3cc(O)ccc3c2)oc2ccccc12"
},
"children": [
{
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"moleculeId": "k35pootmzr5zqw6h0hwmhflj",
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06599925B2;;613906\",\"rsmi\":\"Cl[C:5]([CH2:4][CH2:3][CH2:2][CH3:1])=[O:6].[cH:7]1[c:8](-[c:9]2[cH:10][c:11]3[cH:12][cH:13][c:14]([O:15][CH3:16])[cH:17][c:18]3[cH:19][cH:20]2)[o:21][c:22]2[c:23]1[cH:24][cH:25][cH:26][cH:27]2>CCOC(C)=O.ClC(Cl)Cl.Cl[Sn](Cl)(Cl)Cl>[CH3:1][CH2:2][CH2:3][CH2:4][C:5](=[O:6])[c:7]1[c:8](-[c:9]2[cH:10][c:11]3[cH:12][cH:13][c:14]([O:15][CH3:16])[cH:17][c:18]3[cH:19][cH:20]2)[o:21][c:22]2[c:23]1[cH:24][cH:25][cH:26][cH:27]2\"}",
"molecule": {
"id": "k35pootmzr5zqw6h0hwmhflj",
"inchikey": "UITLHRLTACLBML-UHFFFAOYSA-N",
"smiles": "CCCCC(=O)c1c(-c2ccc3cc(OC)ccc3c2)oc2ccccc12"
},
"children": [
{
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"molecule": {
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"smiles": "CCCCC(=O)Cl"
},
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},
{
"id": "cmisc00ic03aa19ddhz9cyuea",
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"metadata": "{\"ID\":\"US06599925B2;;613905\",\"rsmi\":\"Br[c:8]1[cH:7][c:6]2[cH:5][cH:4][c:3]([O:2][CH3:1])[cH:21][c:20]2[cH:19][cH:18]1.OB(O)[c:9]1[cH:10][c:11]2[c:12]([cH:13][cH:14][cH:15][cH:16]2)[o:17]1>C1COCCO1.ClCCl.Cl[Pd]Cl.O.O=C(O)O.[Fe+2].[K+].[K+]>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]2[cH:7][c:8](-[c:9]3[cH:10][c:11]4[c:12]([cH:13][cH:14][cH:15][cH:16]4)[o:17]3)[cH:18][cH:19][c:20]2[cH:21]1\"}",
"molecule": {
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"smiles": "COc1ccc2cc(-c3cc4ccccc4o3)ccc2c1"
},
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{
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{
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]
}
]
}
]
}
]
},
{
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]
}
]
}
}