Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COCOc1ccccc1-c1cc(-c2ccccc2C(=O)OC)c(C#N)c(N)n1
InChiKey
MLCXPXSANHTMRH-UHFFFAOYSA-N
Route Signature
94377b21ffc6d4ae2dae61a13163de615d074119803301c5fbc6dcde80f2e402
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_33efc9d32d773f5bdc6b44fd",
"signature": "94377b21ffc6d4ae2dae61a13163de615d074119803301c5fbc6dcde80f2e402",
"contentHash": "2aac9454ce8b85315361ef13477967cecad5b2277e22f1297ac8800820e9bc65",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_26182c33853bdb1a3d67203d",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-07278",
"moleculeId": "sa_535f37da365f68f512e5e232",
"smiles": "COCOc1ccccc1-c1cc(-c2ccccc2C(=O)OC)c(C#N)c(N)n1",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_535f37da365f68f512e5e232",
"inchikey": "MLCXPXSANHTMRH-UHFFFAOYSA-N",
"smiles": "COCOc1ccccc1-c1cc(-c2ccccc2C(=O)OC)c(C#N)c(N)n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "8244",
"routeId": "sa_33efc9d32d773f5bdc6b44fd",
"moleculeId": "sa_535f37da365f68f512e5e232",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_535f37da365f68f512e5e232",
"inchikey": "MLCXPXSANHTMRH-UHFFFAOYSA-N",
"smiles": "COCOc1ccccc1-c1cc(-c2ccccc2C(=O)OC)c(C#N)c(N)n1"
},
"smiles": "COCOc1ccccc1-c1cc(-c2ccccc2C(=O)OC)c(C#N)c(N)n1",
"reactionStepId": "sa_5e98d5731ba9931c1775a44e",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20090156646A1;0614;724547\",\"rsmi\":\"O=[C:7]([c:6]1[c:5]([O:4][CH2:3][O:2][CH3:1])[cH:29][cH:28][cH:27][cH:26]1)[CH3:8].O=[CH:9][c:10]1[c:11]([C:12](=[O:13])[O:14][CH3:15])[cH:16][cH:17][cH:18][cH:19]1.[CH2:20]([C:21]#[N:22])[C:23]#[N:24].[NH3:25]>CC(=O)O.Cc1ccccc1>[CH3:1][O:2][CH2:3][O:4][c:5]1[c:6](-[c:7]2[cH:8][c:9](-[c:10]3[c:11]([C:12](=[O:13])[O:14][CH3:15])[cH:16][cH:17][cH:18][cH:19]3)[c:20]([C:21]#[N:22])[c:23]([NH2:24])[n:25]2)[cH:26][cH:27][cH:28][cH:29]1\"},\"mapped_reaction_smiles\":\"O=[C:7]([c:6]1[c:5]([O:4][CH2:3][O:2][CH3:1])[cH:29][cH:28][cH:27][cH:26]1)[CH3:8].O=[CH:9][c:10]1[c:11]([C:12](=[O:13])[O:14][CH3:15])[cH:16][cH:17][cH:18][cH:19]1.[CH2:20]([C:21]#[N:22])[C:23]#[N:24].[NH3:25]>CC(=O)O.Cc1ccccc1>[CH3:1][O:2][CH2:3][O:4][c:5]1[c:6](-[c:7]2[cH:8][c:9](-[c:10]3[c:11]([C:12](=[O:13])[O:14][CH3:15])[cH:16][cH:17][cH:18][cH:19]3)[c:20]([C:21]#[N:22])[c:23]([NH2:24])[n:25]2)[cH:26][cH:27][cH:28][cH:29]1\"}",
"reactionStep": {
"id": "sa_5e98d5731ba9931c1775a44e",
"reactionHash": "bfd85659b3bf3ee7189603dacd8bef626a0d0426a30cf3344e7f23ba15c3edfe"
},
"children": [
{
"id": "8245",
"routeId": "sa_33efc9d32d773f5bdc6b44fd",
"moleculeId": "sa_eb0b3984850c5a37a2f69a77",
"parentId": "8244",
"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": "8246",
"routeId": "sa_33efc9d32d773f5bdc6b44fd",
"moleculeId": "sa_c9679fdd876f32f86b77fb69",
"parentId": "8244",
"isLeaf": true,
"molecule": {
"id": "sa_c9679fdd876f32f86b77fb69",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"smiles": "N",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8247",
"routeId": "sa_33efc9d32d773f5bdc6b44fd",
"moleculeId": "sa_9d7a56a4ca60a5aa59b4e222",
"parentId": "8244",
"isLeaf": false,
"molecule": {
"id": "sa_9d7a56a4ca60a5aa59b4e222",
"inchikey": "VEAMKXDYEKNHCF-UHFFFAOYSA-N",
"smiles": "COCOc1ccccc1C(C)=O"
},
"smiles": "COCOc1ccccc1C(C)=O",
"reactionStepId": "sa_c2463b36cbf9e7b2a880a57c",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20090156646A1;0553;724544\",\"rsmi\":\"Cl[CH2:3][O:2][CH3:1].[OH:4][c:5]1[c:6]([C:7]([CH3:8])=[O:9])[cH:10][cH:11][cH:12][cH:13]1>C1CCOC1.O=C(O)O.[HH].[Na+].[Na+]>[CH3:1][O:2][CH2:3][O:4][c:5]1[c:6]([C:7]([CH3:8])=[O:9])[cH:10][cH:11][cH:12][cH:13]1\"},\"mapped_reaction_smiles\":\"Cl[CH2:3][O:2][CH3:1].[OH:4][c:5]1[c:6]([C:7]([CH3:8])=[O:9])[cH:10][cH:11][cH:12][cH:13]1>C1CCOC1.O=C(O)O.[HH].[Na+].[Na+]>[CH3:1][O:2][CH2:3][O:4][c:5]1[c:6]([C:7]([CH3:8])=[O:9])[cH:10][cH:11][cH:12][cH:13]1\"}",
"reactionStep": {
"id": "sa_c2463b36cbf9e7b2a880a57c",
"reactionHash": "3b8749227672bd7522f90061b065c279d5ebf665f3ae44c7e73212580a88915f"
},
"children": [
{
"id": "8248",
"routeId": "sa_33efc9d32d773f5bdc6b44fd",
"moleculeId": "sa_4623a9e65a152075db0889a3",
"parentId": "8247",
"isLeaf": true,
"molecule": {
"id": "sa_4623a9e65a152075db0889a3",
"inchikey": "JECYUBVRTQDVAT-UHFFFAOYSA-N",
"smiles": "CC(=O)c1ccccc1O"
},
"smiles": "CC(=O)c1ccccc1O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8249",
"routeId": "sa_33efc9d32d773f5bdc6b44fd",
"moleculeId": "sa_3b491e3532b8289adf4ebe71",
"parentId": "8247",
"isLeaf": true,
"molecule": {
"id": "sa_3b491e3532b8289adf4ebe71",
"inchikey": "XJUZRXYOEPSWMB-UHFFFAOYSA-N",
"smiles": "COCCl"
},
"smiles": "COCCl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "8250",
"routeId": "sa_33efc9d32d773f5bdc6b44fd",
"moleculeId": "sa_74c5c5e31e391be6c616ce38",
"parentId": "8244",
"isLeaf": true,
"molecule": {
"id": "sa_74c5c5e31e391be6c616ce38",
"inchikey": "YRMODRRGEUGHTF-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccccc1C=O"
},
"smiles": "COC(=O)c1ccccc1C=O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}