Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(CCl)CN1CCCC1
InChiKey
MMNDQGJZVUTPLU-UHFFFAOYSA-N
Route Content Hash
2d9752dda47f51a0868fceb8170259a0fe2f9215ccbd1f726e7e04c00abdb3f4
Route Signature
28d366344836be82e2e1fa99fb4c02824a54178224304461b8c574223b21a55b
Synthesis route with 2 steps
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Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzph007t19ddpdcaelu9",
"signature": "28d366344836be82e2e1fa99fb4c02824a54178224304461b8c574223b21a55b",
"contentHash": "2d9752dda47f51a0868fceb8170259a0fe2f9215ccbd1f726e7e04c00abdb3f4",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisbzzph007s19dd2dqu9zna",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-09094",
"moleculeId": "oabq06p30n2g9w6jbqdtw4jx",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "oabq06p30n2g9w6jbqdtw4jx",
"inchikey": "MMNDQGJZVUTPLU-UHFFFAOYSA-N",
"smiles": "CC(C)(CCl)CN1CCCC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzph007u19ddhrpw4bub",
"routeId": "cmisbzzph007t19ddpdcaelu9",
"moleculeId": "oabq06p30n2g9w6jbqdtw4jx",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150099736A1;0988;1674734\",\"rsmi\":\"O=[C:6]([C:2]([CH3:1])([CH3:3])[CH2:4][Cl:5])[N:7]1[CH2:8][CH2:9][CH2:10][CH2:11]1>C1CCOC1.O.[Al+3].[HH].[HH].[HH].[HH].[Li+].[Na]>[CH3:1][C:2]([CH3:3])([CH2:4][Cl:5])[CH2:6][N:7]1[CH2:8][CH2:9][CH2:10][CH2:11]1\"}",
"molecule": {
"id": "oabq06p30n2g9w6jbqdtw4jx",
"inchikey": "MMNDQGJZVUTPLU-UHFFFAOYSA-N",
"smiles": "CC(C)(CCl)CN1CCCC1"
},
"children": [
{
"id": "cmisbzzph007v19ddeies2tge",
"routeId": "cmisbzzph007t19ddpdcaelu9",
"moleculeId": "b9vzrarr4rbz0cqbuewmn9cy",
"parentId": "cmisbzzph007u19ddhrpw4bub",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150099736A1;0987;1674733\",\"rsmi\":\"Cl[C:6]([C:2]([CH3:1])([CH3:3])[CH2:4][Cl:5])=[O:7].[NH:8]1[CH2:9][CH2:10][CH2:11][CH2:12]1>CCN(CC)CC.ClCCl>[CH3:1][C:2]([CH3:3])([CH2:4][Cl:5])[C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH2:11][CH2:12]1\"}",
"molecule": {
"id": "b9vzrarr4rbz0cqbuewmn9cy",
"inchikey": "PHKQPLLTCZCSTP-UHFFFAOYSA-N",
"smiles": "CC(C)(CCl)C(=O)N1CCCC1"
},
"children": [
{
"id": "cmisbzzpi007w19ddvvgbuo36",
"routeId": "cmisbzzph007t19ddpdcaelu9",
"moleculeId": "ax82wb56sk449x2y8z5kwwgp",
"parentId": "cmisbzzph007v19ddeies2tge",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ax82wb56sk449x2y8z5kwwgp",
"inchikey": "RWRDLPDLKQPQOW-UHFFFAOYSA-N",
"smiles": "C1CCNC1"
},
"children": []
},
{
"id": "cmisbzzpi007x19ddaphrd7li",
"routeId": "cmisbzzph007t19ddpdcaelu9",
"moleculeId": "ir3oswfh79b5a9sy6n91gn2c",
"parentId": "cmisbzzph007v19ddeies2tge",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ir3oswfh79b5a9sy6n91gn2c",
"inchikey": "MQZNDDUMJVSIMH-UHFFFAOYSA-N",
"smiles": "CC(C)(CCl)C(=O)Cl"
},
"children": []
}
]
}
]
}
}