Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CNC(=O)CNC(=O)CN1CCCC1=O
InChiKey
QWHNRZQASAYENQ-UHFFFAOYSA-N
Route Content Hash
2e5537a162ac58dfc4a940a65e365c9fe42f870fff51523604076f5a73a4d905
Route Signature
2511ce3670a03f38c7d8114824e103445ab6456ea714ca554b4612bead1ab786
Synthesis route with 2 steps
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Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzrp00fm19dd2es20vzt",
"signature": "2511ce3670a03f38c7d8114824e103445ab6456ea714ca554b4612bead1ab786",
"contentHash": "2e5537a162ac58dfc4a940a65e365c9fe42f870fff51523604076f5a73a4d905",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0crh009qa8dduj6xe37w",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-05665",
"moleculeId": "flvg3ntcsfeer7kqku8bi27z",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "flvg3ntcsfeer7kqku8bi27z",
"inchikey": "QWHNRZQASAYENQ-UHFFFAOYSA-N",
"smiles": "CNC(=O)CNC(=O)CN1CCCC1=O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzrp00fn19ddwv9cn4g7",
"routeId": "cmisbzzrp00fm19dd2es20vzt",
"moleculeId": "flvg3ntcsfeer7kqku8bi27z",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04162325;;58176\",\"rsmi\":\"CCO[C:3](=[O:4])[CH2:5][NH:6][C:7](=[O:8])[CH2:9][N:10]1[CH2:11][CH2:12][CH2:13][C:14]1=[O:15].[CH3:1][NH2:2]>>[CH3:1][NH:2][C:3](=[O:4])[CH2:5][NH:6][C:7](=[O:8])[CH2:9][N:10]1[CH2:11][CH2:12][CH2:13][C:14]1=[O:15]\"}",
"molecule": {
"id": "flvg3ntcsfeer7kqku8bi27z",
"inchikey": "QWHNRZQASAYENQ-UHFFFAOYSA-N",
"smiles": "CNC(=O)CNC(=O)CN1CCCC1=O"
},
"children": [
{
"id": "cmisbzzrp00fo19ddekr901li",
"routeId": "cmisbzzrp00fm19dd2es20vzt",
"moleculeId": "kt1k8of4nzxjwoq3y23ttn0c",
"parentId": "cmisbzzrp00fn19ddwv9cn4g7",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04162325;;58172\",\"rsmi\":\"O=[C:8]([OH:9])[CH2:10][N:11]1[CH2:12][CH2:13][CH2:14][C:15]1=[O:16].[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][NH2:7]>C(=NC1CCCCC1)=NC1CCCCC1.CC(=O)O.CCN(CC)CC.Cl.Cl.ClCCl>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][NH:7][C:8](=[O:9])[CH2:10][N:11]1[CH2:12][CH2:13][CH2:14][C:15]1=[O:16]\"}",
"molecule": {
"id": "kt1k8of4nzxjwoq3y23ttn0c",
"inchikey": "VKGDUWNNSTVCRJ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CNC(=O)CN1CCCC1=O"
},
"children": [
{
"id": "cmisbzzrq00fq19ddp7x4wtgf",
"routeId": "cmisbzzrp00fm19dd2es20vzt",
"moleculeId": "oiaqn1v1m18m37z0ylk16zom",
"parentId": "cmisbzzrp00fo19ddekr901li",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "oiaqn1v1m18m37z0ylk16zom",
"inchikey": "NTNZTEQNFHNYBC-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CN"
},
"children": []
},
{
"id": "cmisbzzrq00fr19ddwoyxwqr3",
"routeId": "cmisbzzrp00fm19dd2es20vzt",
"moleculeId": "wxyzy68tt44a0186ge1pzjiq",
"parentId": "cmisbzzrp00fo19ddekr901li",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "wxyzy68tt44a0186ge1pzjiq",
"inchikey": "JGPIWNNFLKDTSR-UHFFFAOYSA-N",
"smiles": "O=C(O)CN1CCCC1=O"
},
"children": []
}
]
},
{
"id": "cmisbzzrq00fp19dd0enjsjzy",
"routeId": "cmisbzzrp00fm19dd2es20vzt",
"moleculeId": "iw8ufzc5gejsbk91qcweo557",
"parentId": "cmisbzzrp00fn19ddwv9cn4g7",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "iw8ufzc5gejsbk91qcweo557",
"inchikey": "BAVYZALUXZFZLV-UHFFFAOYSA-N",
"smiles": "CN"
},
"children": []
}
]
}
}