Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
NCc1c(N)nc(-c2cccc(C(F)(F)F)c2)nc1-c1ccc(Cl)cc1Cl
InChiKey
HCOLDJWQZBLQES-UHFFFAOYSA-N
Route Signature
19b31b9012d5a2145b048b783721a055ef6f9034298d61ac5043dfeabcb85017
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_5b41d89e4bfe9eddcc7ac82f",
"signature": "19b31b9012d5a2145b048b783721a055ef6f9034298d61ac5043dfeabcb85017",
"contentHash": "85977bbd5c7fa66a7cf13309fba9acbb4099c32093672c1a0a60b95ae2bf1b67",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_b3cf32dab822e9d0c337f174",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-09433",
"moleculeId": "sa_f6b8aa201d2c742da266419f",
"smiles": "NCc1c(N)nc(-c2cccc(C(F)(F)F)c2)nc1-c1ccc(Cl)cc1Cl",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_f6b8aa201d2c742da266419f",
"inchikey": "HCOLDJWQZBLQES-UHFFFAOYSA-N",
"smiles": "NCc1c(N)nc(-c2cccc(C(F)(F)F)c2)nc1-c1ccc(Cl)cc1Cl"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "8930",
"routeId": "sa_5b41d89e4bfe9eddcc7ac82f",
"moleculeId": "sa_f6b8aa201d2c742da266419f",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_f6b8aa201d2c742da266419f",
"inchikey": "HCOLDJWQZBLQES-UHFFFAOYSA-N",
"smiles": "NCc1c(N)nc(-c2cccc(C(F)(F)F)c2)nc1-c1ccc(Cl)cc1Cl"
},
"smiles": "NCc1c(N)nc(-c2cccc(C(F)(F)F)c2)nc1-c1ccc(Cl)cc1Cl",
"reactionStepId": "sa_7f872247d4ea0d8edb6a6ce2",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US06867205B2;00280;676391\",\"rsmi\":\"[N:1]#[C:2][C:3](=[CH:4][c:5]1[c:6]([Cl:7])[cH:8][c:9]([Cl:10])[cH:11][cH:12]1)[C:26]#[N:27].[NH2:13][C:14]([c:15]1[cH:16][c:17]([C:18]([F:19])([F:20])[F:21])[cH:22][cH:23][cH:24]1)=[NH:25]>>[NH2:1][CH2:2][c:3]1[c:4](-[c:5]2[c:6]([Cl:7])[cH:8][c:9]([Cl:10])[cH:11][cH:12]2)[n:13][c:14](-[c:15]2[cH:16][c:17]([C:18]([F:19])([F:20])[F:21])[cH:22][cH:23][cH:24]2)[n:25][c:26]1[NH2:27]\"},\"mapped_reaction_smiles\":\"[N:1]#[C:2][C:3](=[CH:4][c:5]1[c:6]([Cl:7])[cH:8][c:9]([Cl:10])[cH:11][cH:12]1)[C:26]#[N:27].[NH2:13][C:14]([c:15]1[cH:16][c:17]([C:18]([F:19])([F:20])[F:21])[cH:22][cH:23][cH:24]1)=[NH:25]>>[NH2:1][CH2:2][c:3]1[c:4](-[c:5]2[c:6]([Cl:7])[cH:8][c:9]([Cl:10])[cH:11][cH:12]2)[n:13][c:14](-[c:15]2[cH:16][c:17]([C:18]([F:19])([F:20])[F:21])[cH:22][cH:23][cH:24]2)[n:25][c:26]1[NH2:27]\"}",
"reactionStep": {
"id": "sa_7f872247d4ea0d8edb6a6ce2",
"reactionHash": "6d3fc4feb884c88124b808cdfac029a945c64622f898e9934984cac1b0cd9537"
},
"children": [
{
"id": "8931",
"routeId": "sa_5b41d89e4bfe9eddcc7ac82f",
"moleculeId": "sa_33315e5404065fc0397e8846",
"parentId": "8930",
"isLeaf": true,
"molecule": {
"id": "sa_33315e5404065fc0397e8846",
"inchikey": "QDVHJZUOARUZME-UHFFFAOYSA-N",
"smiles": "N=C(N)c1cccc(C(F)(F)F)c1"
},
"smiles": "N=C(N)c1cccc(C(F)(F)F)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8932",
"routeId": "sa_5b41d89e4bfe9eddcc7ac82f",
"moleculeId": "sa_745f0e72dbe51d13bb9e7dc6",
"parentId": "8930",
"isLeaf": false,
"molecule": {
"id": "sa_745f0e72dbe51d13bb9e7dc6",
"inchikey": "RRVZSQGJZJMCAE-UHFFFAOYSA-N",
"smiles": "N#CC(C#N)=Cc1ccc(Cl)cc1Cl"
},
"smiles": "N#CC(C#N)=Cc1ccc(Cl)cc1Cl",
"reactionStepId": "sa_41fb1cf0ba2a8e77665bc762",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US06867205B2;00155;676367\",\"rsmi\":\"O=[CH:6][c:7]1[c:8]([Cl:9])[cH:10][c:11]([Cl:12])[cH:13][cH:14]1.[N:1]#[C:2][CH2:3][C:4]#[N:5]>C1CCNCC1.CCCCO.CCOCC>[N:1]#[C:2][C:3]([C:4]#[N:5])=[CH:6][c:7]1[c:8]([Cl:9])[cH:10][c:11]([Cl:12])[cH:13][cH:14]1\"},\"mapped_reaction_smiles\":\"O=[CH:6][c:7]1[c:8]([Cl:9])[cH:10][c:11]([Cl:12])[cH:13][cH:14]1.[N:1]#[C:2][CH2:3][C:4]#[N:5]>C1CCNCC1.CCCCO.CCOCC>[N:1]#[C:2][C:3]([C:4]#[N:5])=[CH:6][c:7]1[c:8]([Cl:9])[cH:10][c:11]([Cl:12])[cH:13][cH:14]1\"}",
"reactionStep": {
"id": "sa_41fb1cf0ba2a8e77665bc762",
"reactionHash": "165947cbbcd0d23b0ac131ff12a07eefbcb8cd9d76e90ee18a495ae701471120"
},
"children": [
{
"id": "8933",
"routeId": "sa_5b41d89e4bfe9eddcc7ac82f",
"moleculeId": "sa_eb0b3984850c5a37a2f69a77",
"parentId": "8932",
"isLeaf": true,
"molecule": {
"id": "sa_eb0b3984850c5a37a2f69a77",
"inchikey": "CUONGYYJJVDODC-UHFFFAOYSA-N",
"smiles": "N#CCC#N"
},
"smiles": "N#CCC#N",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8934",
"routeId": "sa_5b41d89e4bfe9eddcc7ac82f",
"moleculeId": "sa_32813dc43a45e6b4b9c0b0c7",
"parentId": "8932",
"isLeaf": true,
"molecule": {
"id": "sa_32813dc43a45e6b4b9c0b0c7",
"inchikey": "YSFBEAASFUWWHU-UHFFFAOYSA-N",
"smiles": "O=Cc1ccc(Cl)cc1Cl"
},
"smiles": "O=Cc1ccc(Cl)cc1Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}