Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC(=O)C(=Cc1cc(OC)cc(OC)c1)c1ccc(Oc2ccc(CBr)cc2)cc1
InChiKey
WQMWNOCCXSPGBT-UHFFFAOYSA-N
Route Content Hash
fce4269c8eb206337f1ae58103116e2949db5c855a86148f0633f297e12e0cf4
Route Signature
f43a8cb7e8074e7dfd2e2f5368889c22c6288aac3a65a0834d47591ce4c45612
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0aml02qt7qddkv578doa",
"signature": "f43a8cb7e8074e7dfd2e2f5368889c22c6288aac3a65a0834d47591ce4c45612",
"contentHash": "fce4269c8eb206337f1ae58103116e2949db5c855a86148f0633f297e12e0cf4",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0aml02qs7qddmxw3k0mb",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-02117",
"moleculeId": "zua3dn7xfvy6pvxeemidryhy",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "zua3dn7xfvy6pvxeemidryhy",
"inchikey": "WQMWNOCCXSPGBT-UHFFFAOYSA-N",
"smiles": "COC(=O)C(=Cc1cc(OC)cc(OC)c1)c1ccc(Oc2ccc(CBr)cc2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0amm02qu7qddi1w45i0b",
"routeId": "cmisc0aml02qt7qddkv578doa",
"moleculeId": "zua3dn7xfvy6pvxeemidryhy",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080293949A1;0100;638734\",\"rsmi\":\"BrP(Br)[Br:27].O[CH2:26][c:25]1[cH:24][cH:23][c:22]([O:21][c:20]2[cH:19][cH:18][c:17]([C:5]([C:3]([O:2][CH3:1])=[O:4])=[CH:6][c:7]3[cH:8][c:9]([O:10][CH3:11])[cH:12][c:13]([O:14][CH3:15])[cH:16]3)[cH:31][cH:30]2)[cH:29][cH:28]1>ClCCl>[CH3:1][O:2][C:3](=[O:4])[C:5](=[CH:6][c:7]1[cH:8][c:9]([O:10][CH3:11])[cH:12][c:13]([O:14][CH3:15])[cH:16]1)[c:17]1[cH:18][cH:19][c:20]([O:21][c:22]2[cH:23][cH:24][c:25]([CH2:26][Br:27])[cH:28][cH:29]2)[cH:30][cH:31]1\"}",
"molecule": {
"id": "zua3dn7xfvy6pvxeemidryhy",
"inchikey": "WQMWNOCCXSPGBT-UHFFFAOYSA-N",
"smiles": "COC(=O)C(=Cc1cc(OC)cc(OC)c1)c1ccc(Oc2ccc(CBr)cc2)cc1"
},
"children": [
{
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"isLeaf": true,
"reactionHash": null,
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"molecule": {
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"inchikey": "IPNPIHIZVLFAFP-UHFFFAOYSA-N",
"smiles": "BrP(Br)Br"
},
"children": []
},
{
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"template": null,
"metadata": "{\"ID\":\"US20080293949A1;0099;638733\",\"rsmi\":\"[CH3:1][O:2][C:3](=[O:4])[C:5](=[CH:6][c:7]1[cH:8][c:9]([O:10][CH3:11])[cH:12][c:13]([O:14][CH3:15])[cH:16]1)[c:17]1[cH:18][cH:19][c:20]([O:21][c:22]2[cH:23][cH:24][c:25]([CH:26]=[O:27])[cH:28][cH:29]2)[cH:30][cH:31]1>CCO.B.[Na+]>[CH3:1][O:2][C:3](=[O:4])[C:5](=[CH:6][c:7]1[cH:8][c:9]([O:10][CH3:11])[cH:12][c:13]([O:14][CH3:15])[cH:16]1)[c:17]1[cH:18][cH:19][c:20]([O:21][c:22]2[cH:23][cH:24][c:25]([CH2:26][OH:27])[cH:28][cH:29]2)[cH:30][cH:31]1\"}",
"molecule": {
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"inchikey": "BUHGHAVLMFUPIZ-UHFFFAOYSA-N",
"smiles": "COC(=O)C(=Cc1cc(OC)cc(OC)c1)c1ccc(Oc2ccc(CO)cc2)cc1"
},
"children": [
{
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"template": null,
"metadata": "{\"ID\":\"US20080293949A1;0094;638729\",\"rsmi\":\"F[c:22]1[cH:23][cH:24][c:25]([CH:26]=[O:27])[cH:28][cH:29]1.[CH3:1][O:2][C:3](=[O:4])[C:5](=[CH:6][c:7]1[cH:8][c:9]([O:10][CH3:11])[cH:12][c:13]([O:14][CH3:15])[cH:16]1)[c:17]1[cH:18][cH:19][c:20]([OH:21])[cH:30][cH:31]1>CCOC(C)=O.CN(C)C=O.[HH].[Na+]>[CH3:1][O:2][C:3](=[O:4])[C:5](=[CH:6][c:7]1[cH:8][c:9]([O:10][CH3:11])[cH:12][c:13]([O:14][CH3:15])[cH:16]1)[c:17]1[cH:18][cH:19][c:20]([O:21][c:22]2[cH:23][cH:24][c:25]([CH:26]=[O:27])[cH:28][cH:29]2)[cH:30][cH:31]1\"}",
"molecule": {
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"inchikey": "LABIBXSBNOZRJG-UHFFFAOYSA-N",
"smiles": "COC(=O)C(=Cc1cc(OC)cc(OC)c1)c1ccc(Oc2ccc(C=O)cc2)cc1"
},
"children": [
{
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"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080293949A1;0093;638728\",\"rsmi\":\"O[CH3:1].[OH:2][C:3](=[O:4])[C:5](=[CH:6][c:7]1[cH:8][c:9]([O:10][CH3:11])[cH:12][c:13]([O:14][CH3:15])[cH:16]1)[c:17]1[cH:18][cH:19][c:20]([OH:21])[cH:22][cH:23]1>O=S(=O)(O)O>[CH3:1][O:2][C:3](=[O:4])[C:5](=[CH:6][c:7]1[cH:8][c:9]([O:10][CH3:11])[cH:12][c:13]([O:14][CH3:15])[cH:16]1)[c:17]1[cH:18][cH:19][c:20]([OH:21])[cH:22][cH:23]1\"}",
"molecule": {
"id": "nnrbsgkotl69xf5anac23c5e",
"inchikey": "ORLWDFQMHQUCRE-UHFFFAOYSA-N",
"smiles": "COC(=O)C(=Cc1cc(OC)cc(OC)c1)c1ccc(O)cc1"
},
"children": [
{
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"molecule": {
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"inchikey": "OKKJLVBELUTLKV-UHFFFAOYSA-N",
"smiles": "CO"
},
"children": []
},
{
"id": "cmisc0amn02r17qddpoiuxjdm",
"routeId": "cmisc0aml02qt7qddkv578doa",
"moleculeId": "d5hlzud0u71fzdonhvoluvgt",
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080293949A1;0092;638727\",\"rsmi\":\"O=[CH:6][c:5]1[cH:4][c:3]([O:2][CH3:1])[cH:22][c:19]([O:20][CH3:21])[cH:18]1.[CH2:7]([C:8](=[O:9])[OH:10])[c:11]1[cH:12][cH:13][c:14]([OH:15])[cH:16][cH:17]1>CC(=O)OC(C)=O.CCN(CC)CC.Cl>[CH3:1][O:2][c:3]1[cH:4][c:5]([CH:6]=[C:7]([C:8](=[O:9])[OH:10])[c:11]2[cH:12][cH:13][c:14]([OH:15])[cH:16][cH:17]2)[cH:18][c:19]([O:20][CH3:21])[cH:22]1\"}",
"molecule": {
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"inchikey": "DSGPFIMSCCULRH-UHFFFAOYSA-N",
"smiles": "COc1cc(C=C(C(=O)O)c2ccc(O)cc2)cc(OC)c1"
},
"children": [
{
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"smiles": "COc1cc(C=O)cc(OC)c1"
},
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},
{
"id": "cmisc0amn02r37qdd4oenpqp8",
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{
"id": "cmisc0amn02qz7qdd5hgpul6b",
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"molecule": {
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"smiles": "O=Cc1ccc(F)cc1"
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]
}
]
}
]
}
}