Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(=O)c1ccc(C(F)(F)F)cn1
InChiKey
WYRKSIGKZKKJAY-UHFFFAOYSA-N
Route Signature
6db5ad7408f41cc2c5b21f8b9e1bd8dc02558b94e55dc703ea8dc20547c7a3a1
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzs700hp19ddi8ifwgtr",
"signature": "6db5ad7408f41cc2c5b21f8b9e1bd8dc02558b94e55dc703ea8dc20547c7a3a1",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisbzzs600ho19ddrvsq2qyc",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-04923",
"moleculeId": "h0utivnon8w5uh9dk62d2vw8",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "h0utivnon8w5uh9dk62d2vw8",
"inchikey": "WYRKSIGKZKKJAY-UHFFFAOYSA-N",
"smiles": "CC(=O)c1ccc(C(F)(F)F)cn1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzs700hq19ddwm1uea26",
"routeId": "cmisbzzs700hp19ddi8ifwgtr",
"moleculeId": "h0utivnon8w5uh9dk62d2vw8",
"parentId": null,
"reactionStepId": "ljnp82fxdq7lkdyotpf1be9h",
"isLeaf": false,
"molecule": {
"id": "h0utivnon8w5uh9dk62d2vw8",
"inchikey": "WYRKSIGKZKKJAY-UHFFFAOYSA-N",
"smiles": "CC(=O)c1ccc(C(F)(F)F)cn1"
},
"reactionStep": {
"id": "ljnp82fxdq7lkdyotpf1be9h",
"reactionHash": "801dcd38f234a8af13abba67eccf5e63ff87b6a8edba209f56ee77ca7a7ba116",
"template": null,
"metadata": "{\"ID\":\"US20070043011A1;0410;432737\",\"rsmi\":\"Br[Mg][CH3:1].C1CC[O:3]C1.N#[C:2][c:4]1[n:5][cH:6][c:7]([C:8]([F:9])([F:10])[F:11])[cH:12][cH:13]1>Cl>[CH3:1][C:2](=[O:3])[c:4]1[n:5][cH:6][c:7]([C:8]([F:9])([F:10])[F:11])[cH:12][cH:13]1\"}"
},
"children": [
{
"id": "cmisbzzs700hr19ddrsrebe4u",
"routeId": "cmisbzzs700hp19ddi8ifwgtr",
"moleculeId": "vvb0vswl9t7391so20kllgh3",
"parentId": "cmisbzzs700hq19ddwm1uea26",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "vvb0vswl9t7391so20kllgh3",
"inchikey": "WYURNTSHIVDZCO-UHFFFAOYSA-N",
"smiles": "C1CCOC1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzzs700hs19dde09a7bnv",
"routeId": "cmisbzzs700hp19ddi8ifwgtr",
"moleculeId": "ep4xwpmjbo3ixvsazte14b2p",
"parentId": "cmisbzzs700hq19ddwm1uea26",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "ep4xwpmjbo3ixvsazte14b2p",
"inchikey": "AVFUHBJCUUTGCD-UHFFFAOYSA-M",
"smiles": "[CH3][Mg][Br]"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzzs700ht19ddmeqw7h76",
"routeId": "cmisbzzs700hp19ddi8ifwgtr",
"moleculeId": "qymajamzsmpg3zhgxnfndd0k",
"parentId": "cmisbzzs700hq19ddwm1uea26",
"reactionStepId": "lfk5m91e32hispbb8qfv8jos",
"isLeaf": false,
"molecule": {
"id": "qymajamzsmpg3zhgxnfndd0k",
"inchikey": "WDSCJULUXJSJOX-UHFFFAOYSA-N",
"smiles": "N#Cc1ccc(C(F)(F)F)cn1"
},
"reactionStep": {
"id": "lfk5m91e32hispbb8qfv8jos",
"reactionHash": "c8463932c66548ccac99c555d47b0c0494cb4a655f11149ec9f1d3a80365e508",
"template": null,
"metadata": "{\"ID\":\"US20070043011A1;0407;432736\",\"rsmi\":\"Cl[c:3]1[n:4][cH:5][c:6]([C:7]([F:8])([F:9])[F:10])[cH:11][cH:12]1.[N:1]#[CH:2]>CN(C)C=O.N.C#N.[Zn+2]>[N:1]#[C:2][c:3]1[n:4][cH:5][c:6]([C:7]([F:8])([F:9])[F:10])[cH:11][cH:12]1\"}"
},
"children": [
{
"id": "cmisbzzs800hu19dd1rwlxrwj",
"routeId": "cmisbzzs700hp19ddi8ifwgtr",
"moleculeId": "uv4qslbqo8dw8dzw5wytn3fr",
"parentId": "cmisbzzs700ht19ddmeqw7h76",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "uv4qslbqo8dw8dzw5wytn3fr",
"inchikey": "LELOWRISYMNNSU-UHFFFAOYSA-N",
"smiles": "C#N"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzzs800hv19dd34gz65vv",
"routeId": "cmisbzzs700hp19ddi8ifwgtr",
"moleculeId": "hawgigw7onnawtr48oyxcvhz",
"parentId": "cmisbzzs700ht19ddmeqw7h76",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "hawgigw7onnawtr48oyxcvhz",
"inchikey": "JFZJMSDDOOAOIV-UHFFFAOYSA-N",
"smiles": "FC(F)(F)c1ccc(Cl)nc1"
},
"reactionStep": null,
"children": []
}
]
}
]
}
}