Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cc(CC(C)Nc2ccccc2Br)on1
InChiKey
YLKGKSKXZHJYGO-UHFFFAOYSA-N
Route Content Hash
abda09b79e1817c748289e75bbfc96e2dc677daf795d91eefa8e419c76f5d452
Route Signature
1fc899c37ddb2fde1cecb5b383b4bae37cff71ec8a003c9360e5e25a3d53b6bf
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": "cmisbzzxr012419ddf7fziftm",
"signature": "1fc899c37ddb2fde1cecb5b383b4bae37cff71ec8a003c9360e5e25a3d53b6bf",
"contentHash": "abda09b79e1817c748289e75bbfc96e2dc677daf795d91eefa8e419c76f5d452",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisbzzxr012319ddzpnxz38w",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-08933",
"moleculeId": "h5ob062dijkinnck7183lijz",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "h5ob062dijkinnck7183lijz",
"inchikey": "YLKGKSKXZHJYGO-UHFFFAOYSA-N",
"smiles": "Cc1cc(CC(C)Nc2ccccc2Br)on1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzxs012519ddbzencwu6",
"routeId": "cmisbzzxr012419ddf7fziftm",
"moleculeId": "h5ob062dijkinnck7183lijz",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150148333A1;0275;1693873\",\"rsmi\":\"O=[C:7]([CH2:6][c:5]1[o:4][n:3][c:2]([CH3:1])[cH:17]1)[CH3:8].[NH2:9][c:10]1[c:11]([Br:12])[cH:13][cH:14][cH:15][cH:16]1>CC(=O)O.CO.BC#N.[Na+]>[CH3:1][c:2]1[n:3][o:4][c:5]([CH2:6][CH:7]([CH3:8])[NH:9][c:10]2[c:11]([Br:12])[cH:13][cH:14][cH:15][cH:16]2)[cH:17]1\"}",
"molecule": {
"id": "h5ob062dijkinnck7183lijz",
"inchikey": "YLKGKSKXZHJYGO-UHFFFAOYSA-N",
"smiles": "Cc1cc(CC(C)Nc2ccccc2Br)on1"
},
"children": [
{
"id": "cmisbzzxs012619dde88ge5mm",
"routeId": "cmisbzzxr012419ddf7fziftm",
"moleculeId": "fmdlqglhrr6z2g2defnmuwog",
"parentId": "cmisbzzxs012519ddbzencwu6",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150148333A1;0273;1693872\",\"rsmi\":\"Br[Mg][CH3:1].CON(C)[C:2](=[O:3])[CH2:4][c:5]1[cH:6][c:7]([CH3:8])[n:9][o:10]1>>[CH3:1][C:2](=[O:3])[CH2:4][c:5]1[cH:6][c:7]([CH3:8])[n:9][o:10]1\"}",
"molecule": {
"id": "fmdlqglhrr6z2g2defnmuwog",
"inchikey": "RFEAXXRUSNIUCM-UHFFFAOYSA-N",
"smiles": "CC(=O)Cc1cc(C)no1"
},
"children": [
{
"id": "cmisbzzxs012819ddrhg1wluh",
"routeId": "cmisbzzxr012419ddf7fziftm",
"moleculeId": "drvk4hm08yxtgp6847bawnua",
"parentId": "cmisbzzxs012619dde88ge5mm",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150148333A1;0271;1693871\",\"rsmi\":\"O[C:5](=[O:6])[CH2:7][c:8]1[cH:9][c:10]([CH3:11])[n:12][o:13]1.[CH3:1][O:2][NH:3][CH3:4]>Cl.ClCCl.O=C(n1ccnc1)n1ccnc1>[CH3:1][O:2][N:3]([CH3:4])[C:5](=[O:6])[CH2:7][c:8]1[cH:9][c:10]([CH3:11])[n:12][o:13]1\"}",
"molecule": {
"id": "drvk4hm08yxtgp6847bawnua",
"inchikey": "AXQNPQQWVDWPNP-UHFFFAOYSA-N",
"smiles": "CON(C)C(=O)Cc1cc(C)no1"
},
"children": [
{
"id": "cmisbzzxs012a19ddo98pw5k6",
"routeId": "cmisbzzxr012419ddf7fziftm",
"moleculeId": "dk2sl6ibnebitzqnh68xhjp8",
"parentId": "cmisbzzxs012819ddrhg1wluh",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dk2sl6ibnebitzqnh68xhjp8",
"inchikey": "KRKPYFLIYNGWTE-UHFFFAOYSA-N",
"smiles": "CNOC"
},
"children": []
},
{
"id": "cmisbzzxs012b19ddiqz2uzri",
"routeId": "cmisbzzxr012419ddf7fziftm",
"moleculeId": "kop4f4u744xxxxjjv03mqpp4",
"parentId": "cmisbzzxs012819ddrhg1wluh",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "kop4f4u744xxxxjjv03mqpp4",
"inchikey": "POEFJFLAFQWOTL-UHFFFAOYSA-N",
"smiles": "Cc1cc(CC(=O)O)on1"
},
"children": []
}
]
},
{
"id": "cmisbzzxs012919ddfeh57ex2",
"routeId": "cmisbzzxr012419ddf7fziftm",
"moleculeId": "ep4xwpmjbo3ixvsazte14b2p",
"parentId": "cmisbzzxs012619dde88ge5mm",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ep4xwpmjbo3ixvsazte14b2p",
"inchikey": "AVFUHBJCUUTGCD-UHFFFAOYSA-M",
"smiles": "[CH3][Mg][Br]"
},
"children": []
}
]
},
{
"id": "cmisbzzxs012719ddp5riq2it",
"routeId": "cmisbzzxr012419ddf7fziftm",
"moleculeId": "c5o6v4h18rxxaqsrrhtqt97l",
"parentId": "cmisbzzxs012519ddbzencwu6",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "c5o6v4h18rxxaqsrrhtqt97l",
"inchikey": "AOPBDRUWRLBSDB-UHFFFAOYSA-N",
"smiles": "Nc1ccccc1Br"
},
"children": []
}
]
}
}