Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1cc(CN2CCCCC2)ccc1OCCCCCOc1ccnc2cc(Cl)ccc12
InChiKey
CXVUOBUGUZFCSP-UHFFFAOYSA-N
Route Content Hash
2361a196f1b5e70eb16348b94767d813a5b7952c5b96155253be605820d3ba2e
Route Signature
38778d8329c2cffc73e1472e06d951cf84926a759e7a23502b459abd7474b8e2
Synthesis route with 2 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzwq10074zfddthcoltgw",
"signature": "38778d8329c2cffc73e1472e06d951cf84926a759e7a23502b459abd7474b8e2",
"contentHash": "2361a196f1b5e70eb16348b94767d813a5b7952c5b96155253be605820d3ba2e",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisbzwq10073zfdd4ymuhnrz",
"benchmarkSetId": "cmisbzwn80000zfdd10l1xe0k",
"targetId": "n5-09117",
"moleculeId": "llv7f6hjpi7yxvbdsg68frcj",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "llv7f6hjpi7yxvbdsg68frcj",
"inchikey": "CXVUOBUGUZFCSP-UHFFFAOYSA-N",
"smiles": "COc1cc(CN2CCCCC2)ccc1OCCCCCOc1ccnc2cc(Cl)ccc12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzwq20075zfdd1tqrg0ub",
"routeId": "cmisbzwq10074zfddthcoltgw",
"moleculeId": "llv7f6hjpi7yxvbdsg68frcj",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090118282A1;0358;700368\",\"rsmi\":\"Br[CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][O:11][c:12]1[cH:13][cH:14][n:15][c:16]2[cH:17][c:18]([Cl:19])[cH:20][cH:21][c:22]12.[CH3:1][O:2][c:3]1[c:4]([OH:5])[cH:23][cH:24][c:25]([CH2:26][N:27]2[CH2:28][CH2:29][CH2:30][CH2:31][CH2:32]2)[cH:33]1>CN(C)C=O.O=C(O)O.[Cs+].[Cs+]>[CH3:1][O:2][c:3]1[c:4]([O:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][O:11][c:12]2[cH:13][cH:14][n:15][c:16]3[cH:17][c:18]([Cl:19])[cH:20][cH:21][c:22]23)[cH:23][cH:24][c:25]([CH2:26][N:27]2[CH2:28][CH2:29][CH2:30][CH2:31][CH2:32]2)[cH:33]1\"}",
"molecule": {
"id": "llv7f6hjpi7yxvbdsg68frcj",
"inchikey": "CXVUOBUGUZFCSP-UHFFFAOYSA-N",
"smiles": "COc1cc(CN2CCCCC2)ccc1OCCCCCOc1ccnc2cc(Cl)ccc12"
},
"children": [
{
"id": "cmisbzwq20076zfddlduntbom",
"routeId": "cmisbzwq10074zfddthcoltgw",
"moleculeId": "mc92ykem9si9g8mwdzp0giqx",
"parentId": "cmisbzwq20075zfdd1tqrg0ub",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090118282A1;0337;700365\",\"rsmi\":\"O=[CH:9][c:8]1[cH:7][cH:6][c:4]([OH:5])[c:3]([O:2][CH3:1])[cH:16]1.[NH:10]1[CH2:11][CH2:12][CH2:13][CH2:14][CH2:15]1>Cl.O.O=CO>[CH3:1][O:2][c:3]1[c:4]([OH:5])[cH:6][cH:7][c:8]([CH2:9][N:10]2[CH2:11][CH2:12][CH2:13][CH2:14][CH2:15]2)[cH:16]1\"}",
"molecule": {
"id": "mc92ykem9si9g8mwdzp0giqx",
"inchikey": "BKZDFGOUPCCFCI-UHFFFAOYSA-N",
"smiles": "COc1cc(CN2CCCCC2)ccc1O"
},
"children": [
{
"id": "cmisbzwq20078zfddozaly0hz",
"routeId": "cmisbzwq10074zfddthcoltgw",
"moleculeId": "lr13r2z1ygsvvetvv453t1oe",
"parentId": "cmisbzwq20076zfddlduntbom",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lr13r2z1ygsvvetvv453t1oe",
"inchikey": "NQRYJNQNLNOLGT-UHFFFAOYSA-N",
"smiles": "C1CCNCC1"
},
"children": []
},
{
"id": "cmisbzwq20079zfddu1yumeqp",
"routeId": "cmisbzwq10074zfddthcoltgw",
"moleculeId": "gml0l4x0jpfpfvk5d08d8f6t",
"parentId": "cmisbzwq20076zfddlduntbom",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "gml0l4x0jpfpfvk5d08d8f6t",
"inchikey": "MWOOGOJBHIARFG-UHFFFAOYSA-N",
"smiles": "COc1cc(C=O)ccc1O"
},
"children": []
}
]
},
{
"id": "cmisbzwq20077zfdd259dat3d",
"routeId": "cmisbzwq10074zfddthcoltgw",
"moleculeId": "bwj2hs8y0omdhhssfv83s3v4",
"parentId": "cmisbzwq20075zfdd1tqrg0ub",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090118282A1;0351;700367\",\"rsmi\":\"Br[CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][Br:18].[Cl:1][c:2]1[cH:3][cH:4][c:5]2[c:6]([cH:7]1)[n:8][cH:9][cH:10][c:11]2[OH:12]>CCOCC.CN1CCCC1=O.Cl.O>[Cl:1][c:2]1[cH:3][cH:4][c:5]2[c:6]([cH:7]1)[n:8][cH:9][cH:10][c:11]2[O:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][Br:18]\"}",
"molecule": {
"id": "bwj2hs8y0omdhhssfv83s3v4",
"inchikey": "DPFPODWTUXBSRG-UHFFFAOYSA-N",
"smiles": "Clc1ccc2c(OCCCCCBr)ccnc2c1"
},
"children": [
{
"id": "cmisbzwq2007azfdd9oi78lz5",
"routeId": "cmisbzwq10074zfddthcoltgw",
"moleculeId": "w5vgt2riqpjeuvhokippmw4r",
"parentId": "cmisbzwq20077zfdd259dat3d",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "w5vgt2riqpjeuvhokippmw4r",
"inchikey": "IBODDUNKEPPBKW-UHFFFAOYSA-N",
"smiles": "BrCCCCCBr"
},
"children": []
},
{
"id": "cmisbzwq3007bzfddcru4dhve",
"routeId": "cmisbzwq10074zfddthcoltgw",
"moleculeId": "fx6krogwdkkpsot7ix0v7n5s",
"parentId": "cmisbzwq20077zfdd259dat3d",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "fx6krogwdkkpsot7ix0v7n5s",
"inchikey": "XMFXTXKSWIDMER-UHFFFAOYSA-N",
"smiles": "Oc1ccnc2cc(Cl)ccc12"
},
"children": []
}
]
}
]
}
}