Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Nc1ccccc1C(=O)CCN1CCOCC1
InChiKey
YTMKQEFAAGSGEX-UHFFFAOYSA-N
Route Signature
24fe2cd6fc03f43277a36b7657f03b5b7f54a8861a084dff0a5cbcfbaadb3ee0
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_2058b2bf786017785308b465",
"signature": "24fe2cd6fc03f43277a36b7657f03b5b7f54a8861a084dff0a5cbcfbaadb3ee0",
"contentHash": "c84f0e3f9bff3a043d545b0236ada2690a3b9c2da1c353a6f035274504de16fa",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_21b9b6ff7e312d03095d275f",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-09794",
"moleculeId": "sa_5b4ff8a16c7db7d7316c856c",
"smiles": "Nc1ccccc1C(=O)CCN1CCOCC1",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_5b4ff8a16c7db7d7316c856c",
"inchikey": "YTMKQEFAAGSGEX-UHFFFAOYSA-N",
"smiles": "Nc1ccccc1C(=O)CCN1CCOCC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "9093",
"routeId": "sa_2058b2bf786017785308b465",
"moleculeId": "sa_5b4ff8a16c7db7d7316c856c",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_5b4ff8a16c7db7d7316c856c",
"inchikey": "YTMKQEFAAGSGEX-UHFFFAOYSA-N",
"smiles": "Nc1ccccc1C(=O)CCN1CCOCC1"
},
"smiles": "Nc1ccccc1C(=O)CCN1CCOCC1",
"reactionStepId": "sa_50d2394c932ccf9ba5af7737",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US06265413B1;;520880\",\"rsmi\":\"O=[N+:1]([O-])[c:2]1[c:3]([C:4](=[O:5])[CH2:6][CH2:7][N:8]2[CH2:9][CH2:10][O:11][CH2:12][CH2:13]2)[cH:14][cH:15][cH:16][cH:17]1>CCO.O=S(O)S(=O)O.[Na+].[Na+]>[NH2:1][c:2]1[c:3]([C:4](=[O:5])[CH2:6][CH2:7][N:8]2[CH2:9][CH2:10][O:11][CH2:12][CH2:13]2)[cH:14][cH:15][cH:16][cH:17]1\"},\"mapped_reaction_smiles\":\"O=[N+:1]([O-])[c:2]1[c:3]([C:4](=[O:5])[CH2:6][CH2:7][N:8]2[CH2:9][CH2:10][O:11][CH2:12][CH2:13]2)[cH:14][cH:15][cH:16][cH:17]1>CCO.O=S(O)S(=O)O.[Na+].[Na+]>[NH2:1][c:2]1[c:3]([C:4](=[O:5])[CH2:6][CH2:7][N:8]2[CH2:9][CH2:10][O:11][CH2:12][CH2:13]2)[cH:14][cH:15][cH:16][cH:17]1\"}",
"reactionStep": {
"id": "sa_50d2394c932ccf9ba5af7737",
"reactionHash": "0a1b4b7d64bb7ca98ec558e9ae9e2257880caf03e353f37b8cce8b2666ace0a9"
},
"children": [
{
"id": "9094",
"routeId": "sa_2058b2bf786017785308b465",
"moleculeId": "sa_112298d3365d4e159bb47c97",
"parentId": "9093",
"isLeaf": false,
"molecule": {
"id": "sa_112298d3365d4e159bb47c97",
"inchikey": "MKEJMUZBTUVRDO-UHFFFAOYSA-N",
"smiles": "O=C(CCN1CCOCC1)c1ccccc1[N+](=O)[O-]"
},
"smiles": "O=C(CCN1CCOCC1)c1ccccc1[N+](=O)[O-]",
"reactionStepId": "sa_3198692934df98fb53a79090",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US06265413B1;;520879\",\"rsmi\":\"O=[CH2:4].[NH:5]1[CH2:6][CH2:7][O:8][CH2:9][CH2:10]1.[O:1]=[C:2]([CH3:3])[c:11]1[c:12]([N+:13](=[O:14])[O-:15])[cH:16][cH:17][cH:18][cH:19]1>CCO.O=C(O)O.[Na+].[Na+]>[O:1]=[C:2]([CH2:3][CH2:4][N:5]1[CH2:6][CH2:7][O:8][CH2:9][CH2:10]1)[c:11]1[c:12]([N+:13](=[O:14])[O-:15])[cH:16][cH:17][cH:18][cH:19]1\"},\"mapped_reaction_smiles\":\"O=[CH2:4].[NH:5]1[CH2:6][CH2:7][O:8][CH2:9][CH2:10]1.[O:1]=[C:2]([CH3:3])[c:11]1[c:12]([N+:13](=[O:14])[O-:15])[cH:16][cH:17][cH:18][cH:19]1>CCO.O=C(O)O.[Na+].[Na+]>[O:1]=[C:2]([CH2:3][CH2:4][N:5]1[CH2:6][CH2:7][O:8][CH2:9][CH2:10]1)[c:11]1[c:12]([N+:13](=[O:14])[O-:15])[cH:16][cH:17][cH:18][cH:19]1\"}",
"reactionStep": {
"id": "sa_3198692934df98fb53a79090",
"reactionHash": "db81b2aa6008122733736a5fa64f7f8f3d544e42abecaccfc102f4706bc12744"
},
"children": [
{
"id": "9095",
"routeId": "sa_2058b2bf786017785308b465",
"moleculeId": "sa_921ca26fb72d97d1ae231a70",
"parentId": "9094",
"isLeaf": true,
"molecule": {
"id": "sa_921ca26fb72d97d1ae231a70",
"inchikey": "SUGXZLKUDLDTKX-UHFFFAOYSA-N",
"smiles": "CC(=O)c1ccccc1[N+](=O)[O-]"
},
"smiles": "CC(=O)c1ccccc1[N+](=O)[O-]",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "9096",
"routeId": "sa_2058b2bf786017785308b465",
"moleculeId": "sa_fa48b0311f9ecb906b2132fe",
"parentId": "9094",
"isLeaf": true,
"molecule": {
"id": "sa_fa48b0311f9ecb906b2132fe",
"inchikey": "WSFSSNUMVMOOMR-UHFFFAOYSA-N",
"smiles": "C=O"
},
"smiles": "C=O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "9097",
"routeId": "sa_2058b2bf786017785308b465",
"moleculeId": "sa_39d71c291f7fdf13918cc969",
"parentId": "9094",
"isLeaf": true,
"molecule": {
"id": "sa_39d71c291f7fdf13918cc969",
"inchikey": "YNAVUWVOSKDBBP-UHFFFAOYSA-N",
"smiles": "C1COCCN1"
},
"smiles": "C1COCCN1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}