Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)Oc1cccc2nc(-c3c(F)cccc3Cl)c(Nc3ccc4c(c3)OCCO4)n12
InChiKey
GQFJKPKWWMZECU-UHFFFAOYSA-N
Route Signature
c49bdd7c2fd06b043304d6f89c31163781f6f67bfae29527064245f6fb3a58bf
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_c6ce20154253cdb7abd736d2",
"signature": "c49bdd7c2fd06b043304d6f89c31163781f6f67bfae29527064245f6fb3a58bf",
"contentHash": "898cc7ef8ba3810b03e354d430ef231d4c6a18f352db76b27e063a2bde513287",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_d1b28cccf424a2f9907fe3e0",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-05827",
"moleculeId": "sa_0ba93ab57621b3f72f692964",
"smiles": "CC(C)Oc1cccc2nc(-c3c(F)cccc3Cl)c(Nc3ccc4c(c3)OCCO4)n12",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_0ba93ab57621b3f72f692964",
"inchikey": "GQFJKPKWWMZECU-UHFFFAOYSA-N",
"smiles": "CC(C)Oc1cccc2nc(-c3c(F)cccc3Cl)c(Nc3ccc4c(c3)OCCO4)n12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "15776",
"routeId": "sa_c6ce20154253cdb7abd736d2",
"moleculeId": "sa_0ba93ab57621b3f72f692964",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_0ba93ab57621b3f72f692964",
"inchikey": "GQFJKPKWWMZECU-UHFFFAOYSA-N",
"smiles": "CC(C)Oc1cccc2nc(-c3c(F)cccc3Cl)c(Nc3ccc4c(c3)OCCO4)n12"
},
"smiles": "CC(C)Oc1cccc2nc(-c3c(F)cccc3Cl)c(Nc3ccc4c(c3)OCCO4)n12",
"reactionStepId": "sa_31dfce3fff7de47144e6b769",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20110206607A1;0463;1097522\",\"rsmi\":\"F[c:5]1[cH:6][cH:7][cH:8][c:9]2[n:10][c:11](-[c:12]3[c:13]([Cl:14])[cH:15][cH:16][cH:17][c:18]3[F:19])[c:20]([NH:21][c:22]3[cH:23][c:24]4[c:25]([cH:26][cH:27]3)[O:28][CH2:29][CH2:30][O:31]4)[n:32]12.[CH3:1][CH:2]([CH3:3])[OH:4]>>[CH3:1][CH:2]([CH3:3])[O:4][c:5]1[cH:6][cH:7][cH:8][c:9]2[n:10][c:11](-[c:12]3[c:13]([Cl:14])[cH:15][cH:16][cH:17][c:18]3[F:19])[c:20]([NH:21][c:22]3[cH:23][c:24]4[c:25]([cH:26][cH:27]3)[O:28][CH2:29][CH2:30][O:31]4)[n:32]12\"},\"mapped_reaction_smiles\":\"F[c:5]1[cH:6][cH:7][cH:8][c:9]2[n:10][c:11](-[c:12]3[c:13]([Cl:14])[cH:15][cH:16][cH:17][c:18]3[F:19])[c:20]([NH:21][c:22]3[cH:23][c:24]4[c:25]([cH:26][cH:27]3)[O:28][CH2:29][CH2:30][O:31]4)[n:32]12.[CH3:1][CH:2]([CH3:3])[OH:4]>>[CH3:1][CH:2]([CH3:3])[O:4][c:5]1[cH:6][cH:7][cH:8][c:9]2[n:10][c:11](-[c:12]3[c:13]([Cl:14])[cH:15][cH:16][cH:17][c:18]3[F:19])[c:20]([NH:21][c:22]3[cH:23][c:24]4[c:25]([cH:26][cH:27]3)[O:28][CH2:29][CH2:30][O:31]4)[n:32]12\"}",
"reactionStep": {
"id": "sa_31dfce3fff7de47144e6b769",
"reactionHash": "aeb3bbfed421cc137cd25b30f9865f26d0a602820f04142c8d93a62ba3a235e3"
},
"children": [
{
"id": "15777",
"routeId": "sa_c6ce20154253cdb7abd736d2",
"moleculeId": "sa_50aef5032014fddcb1a1cfee",
"parentId": "15776",
"isLeaf": false,
"molecule": {
"id": "sa_50aef5032014fddcb1a1cfee",
"inchikey": "ARGKERNQRKLDIH-UHFFFAOYSA-N",
"smiles": "Fc1cccc(Cl)c1-c1nc2cccc(F)n2c1Nc1ccc2c(c1)OCCO2"
},
"smiles": "Fc1cccc(Cl)c1-c1nc2cccc(F)n2c1Nc1ccc2c(c1)OCCO2",
"reactionStepId": "sa_7762ed9b99a28d6a53ce0a6f",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20110206607A1;0394;1097501\",\"rsmi\":\"O=[CH:9][c:8]1[c:2]([F:1])[cH:3][cH:4][cH:5][c:6]1[Cl:7].[C-:10]#[N+:11][c:12]1[cH:13][c:14]2[c:15]([cH:16][cH:17]1)[O:18][CH2:19][CH2:20][O:21]2.[n:22]1[c:23]([F:24])[cH:25][cH:26][cH:27][c:28]1[NH2:29]>CCCCCCC.CCCC[n+]1ccn(C)c1.CCOC(C)=O.Br>[F:1][c:2]1[cH:3][cH:4][cH:5][c:6]([Cl:7])[c:8]1-[c:9]1[c:10]([NH:11][c:12]2[cH:13][c:14]3[c:15]([cH:16][cH:17]2)[O:18][CH2:19][CH2:20][O:21]3)[n:22]2[c:23]([F:24])[cH:25][cH:26][cH:27][c:28]2[n:29]1\"},\"mapped_reaction_smiles\":\"O=[CH:9][c:8]1[c:2]([F:1])[cH:3][cH:4][cH:5][c:6]1[Cl:7].[C-:10]#[N+:11][c:12]1[cH:13][c:14]2[c:15]([cH:16][cH:17]1)[O:18][CH2:19][CH2:20][O:21]2.[n:22]1[c:23]([F:24])[cH:25][cH:26][cH:27][c:28]1[NH2:29]>CCCCCCC.CCCC[n+]1ccn(C)c1.CCOC(C)=O.Br>[F:1][c:2]1[cH:3][cH:4][cH:5][c:6]([Cl:7])[c:8]1-[c:9]1[c:10]([NH:11][c:12]2[cH:13][c:14]3[c:15]([cH:16][cH:17]2)[O:18][CH2:19][CH2:20][O:21]3)[n:22]2[c:23]([F:24])[cH:25][cH:26][cH:27][c:28]2[n:29]1\"}",
"reactionStep": {
"id": "sa_7762ed9b99a28d6a53ce0a6f",
"reactionHash": "2440f1e2cb1c64358811dfa0ed8c88e4334b8037b3b1d33a88b2699a352f67be"
},
"children": [
{
"id": "15778",
"routeId": "sa_c6ce20154253cdb7abd736d2",
"moleculeId": "sa_d5030d9f0acb921e594e9bb9",
"parentId": "15777",
"isLeaf": true,
"molecule": {
"id": "sa_d5030d9f0acb921e594e9bb9",
"inchikey": "AAUQOWLQNFIDQL-UHFFFAOYSA-N",
"smiles": "[C-]#[N+]c1ccc2c(c1)OCCO2"
},
"smiles": "[C-]#[N+]c1ccc2c(c1)OCCO2",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "15779",
"routeId": "sa_c6ce20154253cdb7abd736d2",
"moleculeId": "sa_5bcb6e381f7f5428ee8fe876",
"parentId": "15777",
"isLeaf": true,
"molecule": {
"id": "sa_5bcb6e381f7f5428ee8fe876",
"inchikey": "OACPOWYLLGHGCR-UHFFFAOYSA-N",
"smiles": "O=Cc1c(F)cccc1Cl"
},
"smiles": "O=Cc1c(F)cccc1Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "15780",
"routeId": "sa_c6ce20154253cdb7abd736d2",
"moleculeId": "sa_0b0ab7017f19ef479fd5b259",
"parentId": "15777",
"isLeaf": true,
"molecule": {
"id": "sa_0b0ab7017f19ef479fd5b259",
"inchikey": "UZALKVXCOUSWSL-UHFFFAOYSA-N",
"smiles": "Nc1cccc(F)n1"
},
"smiles": "Nc1cccc(F)n1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "15781",
"routeId": "sa_c6ce20154253cdb7abd736d2",
"moleculeId": "sa_686dd003386da742d95a15d8",
"parentId": "15776",
"isLeaf": true,
"molecule": {
"id": "sa_686dd003386da742d95a15d8",
"inchikey": "KFZMGEQAYNKOFK-UHFFFAOYSA-N",
"smiles": "CC(C)O"
},
"smiles": "CC(C)O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}