Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Oc1ncnc2c1oc1ccccc12
InChiKey
PCCWPSFTRGJXEF-UHFFFAOYSA-N
Route Signature
5fd1fedeedeb39ea98bd85fe2e8747bc003d4752fdf3a115eae4ba5ad73bd2b5
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0a7f016x7qdd3itc3438",
"signature": "5fd1fedeedeb39ea98bd85fe2e8747bc003d4752fdf3a115eae4ba5ad73bd2b5",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0a7f016w7qddbbx0r1az",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-05425",
"moleculeId": "xsk7bkefk9503sv1zi4ckbe9",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "xsk7bkefk9503sv1zi4ckbe9",
"inchikey": "PCCWPSFTRGJXEF-UHFFFAOYSA-N",
"smiles": "Oc1ncnc2c1oc1ccccc12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a7g016y7qddjne4mv7x",
"routeId": "cmisc0a7f016x7qdd3itc3438",
"moleculeId": "xsk7bkefk9503sv1zi4ckbe9",
"parentId": null,
"reactionStepId": "y34agr7m8cvtbtwzi31h76ua",
"isLeaf": false,
"molecule": {
"id": "xsk7bkefk9503sv1zi4ckbe9",
"inchikey": "PCCWPSFTRGJXEF-UHFFFAOYSA-N",
"smiles": "Oc1ncnc2c1oc1ccccc12"
},
"reactionStep": {
"id": "y34agr7m8cvtbtwzi31h76ua",
"reactionHash": "eda43a02ba3e9d8a7bc408765413fcc437d208e90ae4f62d6ea3582bacde9aa4",
"template": null,
"metadata": "{\"ID\":\"US06596726B1;;612994\",\"rsmi\":\"CO[C:2](=[O:1])[c:7]1[c:6]([NH2:5])[c:10]2[c:9]([o:8]1)[cH:14][cH:13][cH:12][cH:11]2.O=[CH:4][NH2:3]>>[O:1]=[c:2]1[nH:3][cH:4][n:5][c:6]2[c:7]1[o:8][c:9]1[c:10]2[cH:11][cH:12][cH:13][cH:14]1\"}"
},
"children": [
{
"id": "cmisc0a7g016z7qddx7usf5gk",
"routeId": "cmisc0a7f016x7qdd3itc3438",
"moleculeId": "nfto5by9vmg7xe2okiy04ivs",
"parentId": "cmisc0a7g016y7qddjne4mv7x",
"reactionStepId": "mggk5jxgyo5die3xmxr4g8l4",
"isLeaf": false,
"molecule": {
"id": "nfto5by9vmg7xe2okiy04ivs",
"inchikey": "OBUMBRZSVRGWFY-UHFFFAOYSA-N",
"smiles": "COC(=O)c1oc2ccccc2c1N"
},
"reactionStep": {
"id": "mggk5jxgyo5die3xmxr4g8l4",
"reactionHash": "71f44843f90ee7664d429800d5f4ab52e217da0fd1b46e385728b003d13f02ae",
"template": null,
"metadata": "{\"ID\":\"US06596726B1;;612993\",\"rsmi\":\"[CH3:1][O:2][C:3](=[O:4])[CH2:5][O:14][c:9]1[c:8]([C:6]#[N:7])[cH:13][cH:12][cH:11][cH:10]1>CS(C)=O.[HH].[Na+]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([NH2:7])[c:8]2[c:9]([cH:10][cH:11][cH:12][cH:13]2)[o:14]1\"}"
},
"children": [
{
"id": "cmisc0a7g01717qddjd58wi0b",
"routeId": "cmisc0a7f016x7qdd3itc3438",
"moleculeId": "n4nj1azjezkr91jkr5ufa52y",
"parentId": "cmisc0a7g016z7qddx7usf5gk",
"reactionStepId": "q431hrphcn4dfphbi0aknoja",
"isLeaf": false,
"molecule": {
"id": "n4nj1azjezkr91jkr5ufa52y",
"inchikey": "WBGOKMZCLMNFQO-UHFFFAOYSA-N",
"smiles": "COC(=O)COc1ccccc1C#N"
},
"reactionStep": {
"id": "q431hrphcn4dfphbi0aknoja",
"reactionHash": "a44acc49baf3b234290e223794b347583608e95f4fad8b14f015fe3e74719131",
"template": null,
"metadata": "{\"ID\":\"US06596726B1;;612992\",\"rsmi\":\"Br[CH2:5][C:3]([O:2][CH3:1])=[O:4].[OH:6][c:7]1[c:8]([C:9]#[N:10])[cH:11][cH:12][cH:13][cH:14]1>CC(C)=O.O=C(O)O.[K+].[K+]>[CH3:1][O:2][C:3](=[O:4])[CH2:5][O:6][c:7]1[c:8]([C:9]#[N:10])[cH:11][cH:12][cH:13][cH:14]1\"}"
},
"children": [
{
"id": "cmisc0a7g01727qddifux10je",
"routeId": "cmisc0a7f016x7qdd3itc3438",
"moleculeId": "uahxkgyifeepsggk4g6ncj96",
"parentId": "cmisc0a7g01717qddjd58wi0b",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "uahxkgyifeepsggk4g6ncj96",
"inchikey": "YDCHPLOFQATIDS-UHFFFAOYSA-N",
"smiles": "COC(=O)CBr"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0a7g01737qdd2bj2lgho",
"routeId": "cmisc0a7f016x7qdd3itc3438",
"moleculeId": "zqivexwwkpg06h1wmjap58gb",
"parentId": "cmisc0a7g01717qddjd58wi0b",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "zqivexwwkpg06h1wmjap58gb",
"inchikey": "CHZCERSEMVWNHL-UHFFFAOYSA-N",
"smiles": "N#Cc1ccccc1O"
},
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "cmisc0a7g01707qddjvch0mvz",
"routeId": "cmisc0a7f016x7qdd3itc3438",
"moleculeId": "lsjvg56gto1sgajv7vjj3mz3",
"parentId": "cmisc0a7g016y7qddjne4mv7x",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "lsjvg56gto1sgajv7vjj3mz3",
"inchikey": "ZHNUHDYFZUAESO-UHFFFAOYSA-N",
"smiles": "N=CO"
},
"reactionStep": null,
"children": []
}
]
}
}