Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC1c2cc(C(F)(F)F)ccc2CCN1C(=O)c1cc2ncc(Br)cn2n1
InChiKey
BUIVOUQTQRGEQD-UHFFFAOYSA-N
Route Content Hash
f901e521042323262844692c8fc0417af91dd9120a5cd6e5c1c10bf0962426b0
Route Signature
a86ca8dfdccde45c23179c821159ec514076a87d419e6b7f416b1a4dbd54d9dd
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": "cmisc00jw03hb19ddictmwqji",
"signature": "a86ca8dfdccde45c23179c821159ec514076a87d419e6b7f416b1a4dbd54d9dd",
"contentHash": "f901e521042323262844692c8fc0417af91dd9120a5cd6e5c1c10bf0962426b0",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc0ary03cf7qddeq9sr08e",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00530",
"moleculeId": "mgcdx93qgvccunhxc1d02v1f",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "mgcdx93qgvccunhxc1d02v1f",
"inchikey": "BUIVOUQTQRGEQD-UHFFFAOYSA-N",
"smiles": "CC1c2cc(C(F)(F)F)ccc2CCN1C(=O)c1cc2ncc(Br)cn2n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00jx03hc19ddjxrkqgvu",
"routeId": "cmisc00jw03hb19ddictmwqji",
"moleculeId": "mgcdx93qgvccunhxc1d02v1f",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110212956A1;1499;1098976\",\"rsmi\":\"O[C:16](=[O:17])[c:18]1[n:19][n:20]2[cH:21][c:22]([Br:23])[cH:24][n:25][c:26]2[cH:27]1.[CH3:1][CH:2]1[c:3]2[cH:4][c:5]([C:6]([F:7])([F:8])[F:9])[cH:10][cH:11][c:12]2[CH2:13][CH2:14][NH:15]1>>[CH3:1][CH:2]1[c:3]2[cH:4][c:5]([C:6]([F:7])([F:8])[F:9])[cH:10][cH:11][c:12]2[CH2:13][CH2:14][N:15]1[C:16](=[O:17])[c:18]1[n:19][n:20]2[cH:21][c:22]([Br:23])[cH:24][n:25][c:26]2[cH:27]1\"}",
"molecule": {
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"inchikey": "BUIVOUQTQRGEQD-UHFFFAOYSA-N",
"smiles": "CC1c2cc(C(F)(F)F)ccc2CCN1C(=O)c1cc2ncc(Br)cn2n1"
},
"children": [
{
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"metadata": "{\"ID\":\"US20110212956A1;0810;1098836\",\"rsmi\":\"[CH3:1][C:2]1=[N:3][CH2:4][CH2:5][c:6]2[cH:7][cH:8][c:9]([C:10]([F:11])([F:12])[F:13])[cH:14][c:15]21>CC(=O)OB(OC(C)=O)OC(C)=O.[Na+]>[CH3:1][CH:2]1[NH:3][CH2:4][CH2:5][c:6]2[cH:7][cH:8][c:9]([C:10]([F:11])([F:12])[F:13])[cH:14][c:15]21\"}",
"molecule": {
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{
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"metadata": "{\"ID\":\"US20110212956A1;0744;1098816\",\"rsmi\":\"O=[C:2]([CH3:1])[NH:3][CH2:4][CH2:5][c:6]1[cH:7][cH:8][c:9]([C:10]([F:11])([F:12])[F:13])[cH:14][cH:15]1>O=P12OP3(=O)OP(=O)(O1)OP(=O)(O2)O3>[CH3:1][C:2]1=[N:3][CH2:4][CH2:5][c:6]2[cH:7][cH:8][c:9]([C:10]([F:11])([F:12])[F:13])[cH:14][c:15]21\"}",
"molecule": {
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},
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"molecule": {
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"isLeaf": true,
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"molecule": {
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"smiles": "CC(=O)OC(C)=O"
},
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{
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"metadata": "{\"ID\":\"US20110212956A1;0666;1098792\",\"rsmi\":\"O=[N+:1]([O-])[CH:2]=[CH:3][c:4]1[cH:5][cH:6][c:7]([C:8]([F:9])([F:10])[F:11])[cH:12][cH:13]1>[Al+3].[HH].[HH].[HH].[HH].[Li+]>[NH2:1][CH2:2][CH2:3][c:4]1[cH:5][cH:6][c:7]([C:8]([F:9])([F:10])[F:11])[cH:12][cH:13]1\"}",
"molecule": {
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"smiles": "NCCc1ccc(C(F)(F)F)cc1"
},
"children": [
{
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"metadata": "{\"ID\":\"US20110212956A1;0649;1098787\",\"rsmi\":\"O=[CH:5][c:6]1[cH:7][cH:8][c:9]([C:10]([F:11])([F:12])[F:13])[cH:14][cH:15]1.[O:1]=[N+:2]([O-:3])[CH3:4]>>[O:1]=[N+:2]([O-:3])[CH:4]=[CH:5][c:6]1[cH:7][cH:8][c:9]([C:10]([F:11])([F:12])[F:13])[cH:14][cH:15]1\"}",
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"molecule": {
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"smiles": "C[N+](=O)[O-]"
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{
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"molecule": {
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}
]
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}
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{
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"molecule": {
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"smiles": "O=C(O)c1cc2ncc(Br)cn2n1"
},
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}
]
}
}