Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=Cc1cnc(OCC(F)(F)F)cn1
InChiKey
PAJGZWMIHQOHML-UHFFFAOYSA-N
Route Content Hash
4f489efa5c9c099a92b5d3c7c22be739c5f255a39bc04c3e28c861c7e4bbb9ed
Route Signature
295b65417c555ed7ef4fc14322020dac3acea0b8b0a5e98fa9c492dd3a328ff9
Synthesis route with 3 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzwr00xy19dddr6qr7jk",
"signature": "295b65417c555ed7ef4fc14322020dac3acea0b8b0a5e98fa9c492dd3a328ff9",
"contentHash": "4f489efa5c9c099a92b5d3c7c22be739c5f255a39bc04c3e28c861c7e4bbb9ed",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisbzzwr00xx19ddbmzy9pcz",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-04019",
"moleculeId": "x58qwyd5e67shro2ix3rf6h9",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "x58qwyd5e67shro2ix3rf6h9",
"inchikey": "PAJGZWMIHQOHML-UHFFFAOYSA-N",
"smiles": "O=Cc1cnc(OCC(F)(F)F)cn1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzws00xz19ddctk9zcda",
"routeId": "cmisbzzwr00xy19dddr6qr7jk",
"moleculeId": "x58qwyd5e67shro2ix3rf6h9",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100216816A1;0484;933675\",\"rsmi\":\"Cl[c:6]1[cH:5][n:4][c:3]([CH:2]=[O:1])[cH:14][n:13]1.[OH:7][CH2:8][C:9]([F:10])([F:11])[F:12]>Cl.[Na]>[O:1]=[CH:2][c:3]1[n:4][cH:5][c:6]([O:7][CH2:8][C:9]([F:10])([F:11])[F:12])[n:13][cH:14]1\"}",
"molecule": {
"id": "x58qwyd5e67shro2ix3rf6h9",
"inchikey": "PAJGZWMIHQOHML-UHFFFAOYSA-N",
"smiles": "O=Cc1cnc(OCC(F)(F)F)cn1"
},
"children": [
{
"id": "cmisbzzws00y019dd0vru3adp",
"routeId": "cmisbzzwr00xy19dddr6qr7jk",
"moleculeId": "rv24y1vtd0dh6sv7nhtim5n0",
"parentId": "cmisbzzws00xz19ddctk9zcda",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100216816A1;0483;933674\",\"rsmi\":\"[OH:1][CH2:2][c:3]1[n:4][cH:5][c:6]([Cl:7])[n:8][cH:9]1>ClC(Cl)Cl.O=[Mn]=O>[O:1]=[CH:2][c:3]1[n:4][cH:5][c:6]([Cl:7])[n:8][cH:9]1\"}",
"molecule": {
"id": "rv24y1vtd0dh6sv7nhtim5n0",
"inchikey": "UIKDIRUDGAKSGG-UHFFFAOYSA-N",
"smiles": "O=Cc1cnc(Cl)cn1"
},
"children": [
{
"id": "cmisbzzws00y219ddandegr7t",
"routeId": "cmisbzzwr00xy19dddr6qr7jk",
"moleculeId": "jf6xoqd0tkoqnzaryumz96iy",
"parentId": "cmisbzzws00y019dd0vru3adp",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100216816A1;0483;933673\",\"rsmi\":\"C[O:1][C:2](=O)[c:3]1[n:4][cH:5][c:6]([Cl:7])[n:8][cH:9]1>C1CCOC1.CC(C)C[AlH]CC(C)C.CCO.O=C(O)C(O)C(O)C(=O)O.[K+].[Na+]>[OH:1][CH2:2][c:3]1[n:4][cH:5][c:6]([Cl:7])[n:8][cH:9]1\"}",
"molecule": {
"id": "jf6xoqd0tkoqnzaryumz96iy",
"inchikey": "YUTQYZGRAJOIJV-UHFFFAOYSA-N",
"smiles": "OCc1cnc(Cl)cn1"
},
"children": [
{
"id": "cmisbzzws00y319ddb29xc9f6",
"routeId": "cmisbzzwr00xy19dddr6qr7jk",
"moleculeId": "ahw9bojd06qjd0hgwim7g43o",
"parentId": "cmisbzzws00y219ddandegr7t",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ahw9bojd06qjd0hgwim7g43o",
"inchikey": "CVVMLRFXZPKILB-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cnc(Cl)cn1"
},
"children": []
}
]
}
]
},
{
"id": "cmisbzzws00y119ddpxlqmzvu",
"routeId": "cmisbzzwr00xy19dddr6qr7jk",
"moleculeId": "s6a78iffqp6l3f6w38kbqw3w",
"parentId": "cmisbzzws00xz19ddctk9zcda",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "s6a78iffqp6l3f6w38kbqw3w",
"inchikey": "RHQDFWAXVIIEBN-UHFFFAOYSA-N",
"smiles": "OCC(F)(F)F"
},
"children": []
}
]
}
}