Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCS(=O)(=O)c1ccc(C#N)cc1CN
InChiKey
CCPRQLUXRKXTED-UHFFFAOYSA-N
Route Signature
181f75a9e99212d289ad7965ba34e97142e9c226ba0a3329c5fa6bdbcdc3452b
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc09z600cy7qdd64uc0eik",
"signature": "181f75a9e99212d289ad7965ba34e97142e9c226ba0a3329c5fa6bdbcdc3452b",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc09z600cx7qdd1kbg5igc",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-07426",
"moleculeId": "m54gdoct7tz4xkdvus2owsml",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "m54gdoct7tz4xkdvus2owsml",
"inchikey": "CCPRQLUXRKXTED-UHFFFAOYSA-N",
"smiles": "CCS(=O)(=O)c1ccc(C#N)cc1CN"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc09z600cz7qdd92npi03o",
"routeId": "cmisc09z600cy7qdd64uc0eik",
"moleculeId": "m54gdoct7tz4xkdvus2owsml",
"parentId": null,
"reactionStepId": "h98t3i0gjs3c0cq75xumta4j",
"isLeaf": false,
"molecule": {
"id": "m54gdoct7tz4xkdvus2owsml",
"inchikey": "CCPRQLUXRKXTED-UHFFFAOYSA-N",
"smiles": "CCS(=O)(=O)c1ccc(C#N)cc1CN"
},
"reactionStep": {
"id": "h98t3i0gjs3c0cq75xumta4j",
"reactionHash": "220addc6f7e9c1e5dfaabe45dc6e92638592103ec6865dea8b1ef4ef6540d3d7",
"template": null,
"metadata": "{\"ID\":\"US20150141400A1;0329;1692472\",\"rsmi\":\"Br[CH2:8][c:7]1[c:6]([S:3]([CH2:2][CH3:1])(=[O:4])=[O:5])[cH:15][cH:14][c:11]([C:12]#[N:13])[cH:10]1.[NH3:9]>CCO>[CH3:1][CH2:2][S:3](=[O:4])(=[O:5])[c:6]1[c:7]([CH2:8][NH2:9])[cH:10][c:11]([C:12]#[N:13])[cH:14][cH:15]1\"}"
},
"children": [
{
"id": "cmisc09z700d07qddd3gastjq",
"routeId": "cmisc09z600cy7qdd64uc0eik",
"moleculeId": "fxmn4i6jcfqza1bum2n21hh0",
"parentId": "cmisc09z600cz7qdd92npi03o",
"reactionStepId": "k17g884j08w5wwcnjod3e0hq",
"isLeaf": false,
"molecule": {
"id": "fxmn4i6jcfqza1bum2n21hh0",
"inchikey": "AXGQOSSNUDQFAB-UHFFFAOYSA-N",
"smiles": "CCS(=O)(=O)c1ccc(C#N)cc1CBr"
},
"reactionStep": {
"id": "k17g884j08w5wwcnjod3e0hq",
"reactionHash": "9f9ab3926aab9667a91dcd1c0cfff912e8d016a36c4a190d3b014d39bb37910a",
"template": null,
"metadata": "{\"ID\":\"US20150141400A1;0325;1692471\",\"rsmi\":\"O=C1CCC(=O)N1[Br:9].[CH3:1][CH2:2][S:3](=[O:4])(=[O:5])[c:6]1[c:7]([CH3:8])[cH:10][c:11]([C:12]#[N:13])[cH:14][cH:15]1>ClC(Cl)(Cl)Cl.O=C(OOC(=O)c1ccccc1)c1ccccc1>[CH3:1][CH2:2][S:3](=[O:4])(=[O:5])[c:6]1[c:7]([CH2:8][Br:9])[cH:10][c:11]([C:12]#[N:13])[cH:14][cH:15]1\"}"
},
"children": [
{
"id": "cmisc09z700d27qddpfz0fo10",
"routeId": "cmisc09z600cy7qdd64uc0eik",
"moleculeId": "a0wwlbxub9plrvttnjpkljy1",
"parentId": "cmisc09z700d07qddd3gastjq",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "a0wwlbxub9plrvttnjpkljy1",
"inchikey": "FIOGJZCOKOLACT-UHFFFAOYSA-N",
"smiles": "CCS(=O)(=O)c1ccc(C#N)cc1C"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc09z700d37qddhdtxvf4a",
"routeId": "cmisc09z600cy7qdd64uc0eik",
"moleculeId": "lk19umm8fdaaxtl1jqdxm7dp",
"parentId": "cmisc09z700d07qddd3gastjq",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "lk19umm8fdaaxtl1jqdxm7dp",
"inchikey": "PCLIMKBDDGJMGD-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Br"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisc09z700d17qddku5cxmad",
"routeId": "cmisc09z600cy7qdd64uc0eik",
"moleculeId": "f8e2zb4tye7yqtxjpdjfu06c",
"parentId": "cmisc09z600cz7qdd92npi03o",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "f8e2zb4tye7yqtxjpdjfu06c",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"reactionStep": null,
"children": []
}
]
}
}