Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C[C@@H]1CCC[C@H](C)N1C(=O)NNc1ccc(F)cn1
InChiKey
ZQFGWUIXZVQOIZ-AOOOYVTPSA-N
Route Content Hash
c2e80f6b8602e281fab933995af76d142a705684bcdf15bb8082b3bfc840da80
Route Signature
6c9e0ca0e04e22e5b4527622ed316b1c1a097895d4288ada76cbfa3ed7407ee6
Synthesis route with 2 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzmz000a19ddv5fepqu0",
"signature": "6c9e0ca0e04e22e5b4527622ed316b1c1a097895d4288ada76cbfa3ed7407ee6",
"contentHash": "c2e80f6b8602e281fab933995af76d142a705684bcdf15bb8082b3bfc840da80",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisbzzmy000919dduvwjfo31",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-08770",
"moleculeId": "c2ol18llhkvppkigngrspk09",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "c2ol18llhkvppkigngrspk09",
"inchikey": "ZQFGWUIXZVQOIZ-AOOOYVTPSA-N",
"smiles": "C[C@@H]1CCC[C@H](C)N1C(=O)NNc1ccc(F)cn1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzn0000b19ddlw6p047w",
"routeId": "cmisbzzmz000a19ddv5fepqu0",
"moleculeId": "c2ol18llhkvppkigngrspk09",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140364411A1;0418;1623045\",\"rsmi\":\"Cl[C:9]([N:8]1[C@@H:2]([CH3:1])[CH2:3][CH2:4][CH2:5][C@H:6]1[CH3:7])=[O:10].[NH2:11][NH:12][c:13]1[n:14][cH:15][c:16]([F:17])[cH:18][cH:19]1>CCN(C(C)C)C(C)C.ClCCl.O>[CH3:1][C@H:2]1[CH2:3][CH2:4][CH2:5][C@@H:6]([CH3:7])[N:8]1[C:9](=[O:10])[NH:11][NH:12][c:13]1[n:14][cH:15][c:16]([F:17])[cH:18][cH:19]1\"}",
"molecule": {
"id": "c2ol18llhkvppkigngrspk09",
"inchikey": "ZQFGWUIXZVQOIZ-AOOOYVTPSA-N",
"smiles": "C[C@@H]1CCC[C@H](C)N1C(=O)NNc1ccc(F)cn1"
},
"children": [
{
"id": "cmisbzzn0000c19ddxylub6xc",
"routeId": "cmisbzzmz000a19ddv5fepqu0",
"moleculeId": "ddt4bvh5bjj4dtvvs1anwdtm",
"parentId": "cmisbzzn0000b19ddlw6p047w",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140364411A1;0416;1623044\",\"rsmi\":\"ClC(Cl)(Cl)O[C:9](OC(Cl)(Cl)Cl)=[O:10].[CH3:1][C@H:2]1[CH2:3][CH2:4][CH2:5][C@@H:6]([CH3:7])[NH:8]1.[ClH:11]>ClCCl.c1ccncc1>[CH3:1][C@H:2]1[CH2:3][CH2:4][CH2:5][C@@H:6]([CH3:7])[N:8]1[C:9](=[O:10])[Cl:11]\"}",
"molecule": {
"id": "ddt4bvh5bjj4dtvvs1anwdtm",
"inchikey": "JOPVMXGJULJMLT-KNVOCYPGSA-N",
"smiles": "C[C@@H]1CCC[C@H](C)N1C(=O)Cl"
},
"children": [
{
"id": "cmisbzzn0000e19ddh6ccwebb",
"routeId": "cmisbzzmz000a19ddv5fepqu0",
"moleculeId": "o3uqahg2cxqa66kp6bosm2m8",
"parentId": "cmisbzzn0000c19ddxylub6xc",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "o3uqahg2cxqa66kp6bosm2m8",
"inchikey": "SDGKUVSVPIIUCF-KNVOCYPGSA-N",
"smiles": "C[C@@H]1CCC[C@H](C)N1"
},
"children": []
},
{
"id": "cmisbzzn1000f19ddxyzclnrl",
"routeId": "cmisbzzmz000a19ddv5fepqu0",
"moleculeId": "a928q1fe8egvaewipyehzm4h",
"parentId": "cmisbzzn0000c19ddxylub6xc",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "a928q1fe8egvaewipyehzm4h",
"inchikey": "VEXZGXHMUGYJMC-UHFFFAOYSA-N",
"smiles": "Cl"
},
"children": []
},
{
"id": "cmisbzzn1000g19ddydp1axa7",
"routeId": "cmisbzzmz000a19ddv5fepqu0",
"moleculeId": "febjwgts7ug1d89601z94re5",
"parentId": "cmisbzzn0000c19ddxylub6xc",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "febjwgts7ug1d89601z94re5",
"inchikey": "UCPYLLCMEDAXFR-UHFFFAOYSA-N",
"smiles": "O=C(OC(Cl)(Cl)Cl)OC(Cl)(Cl)Cl"
},
"children": []
}
]
},
{
"id": "cmisbzzn0000d19ddsbn5lox3",
"routeId": "cmisbzzmz000a19ddv5fepqu0",
"moleculeId": "f2nuhq3gqafi3qwsng095fm9",
"parentId": "cmisbzzn0000b19ddlw6p047w",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "f2nuhq3gqafi3qwsng095fm9",
"inchikey": "XGEZFYOWXLYYNM-UHFFFAOYSA-N",
"smiles": "NNc1ccc(F)cn1"
},
"children": []
}
]
}
}