Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Nc1nc(Cl)c2ncn(CCC(F)CO)c2n1
InChiKey
WKXIWQVKQZNQKK-UHFFFAOYSA-N
Route Content Hash
25012bc62498384e3a7248a5c98c8e79f7a8eb160b2e3ce80f58d0c678535d62
Route Signature
937a0bb47dd3614a4532e83011a3da9f3071134a522f5db131ac23bdcf596cba
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": "cmisc0a2t00ph7qddq2xuspcm",
"signature": "937a0bb47dd3614a4532e83011a3da9f3071134a522f5db131ac23bdcf596cba",
"contentHash": "25012bc62498384e3a7248a5c98c8e79f7a8eb160b2e3ce80f58d0c678535d62",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0a2t00pg7qdd33ohe3wn",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-04422",
"moleculeId": "m8xxsrgub7ozxb83kcympgtp",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "m8xxsrgub7ozxb83kcympgtp",
"inchikey": "WKXIWQVKQZNQKK-UHFFFAOYSA-N",
"smiles": "Nc1nc(Cl)c2ncn(CCC(F)CO)c2n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a2t00pi7qddmhddhdhh",
"routeId": "cmisc0a2t00ph7qddq2xuspcm",
"moleculeId": "m8xxsrgub7ozxb83kcympgtp",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04495190;;127727\",\"rsmi\":\"CCO[C:14]([CH:12]([CH2:11][CH2:10][n:9]1[cH:8][n:7][c:6]2[c:4]([Cl:5])[n:3][c:2]([NH2:1])[n:17][c:16]21)[F:13])=[O:15]>Cl.O=C(O)O.Br.[Li+].[Na+].[Na]>[NH2:1][c:2]1[n:3][c:4]([Cl:5])[c:6]2[n:7][cH:8][n:9]([CH2:10][CH2:11][CH:12]([F:13])[CH2:14][OH:15])[c:16]2[n:17]1\"}",
"molecule": {
"id": "m8xxsrgub7ozxb83kcympgtp",
"inchikey": "WKXIWQVKQZNQKK-UHFFFAOYSA-N",
"smiles": "Nc1nc(Cl)c2ncn(CCC(F)CO)c2n1"
},
"children": [
{
"id": "cmisc0a2t00pj7qddwhy0hfil",
"routeId": "cmisc0a2t00ph7qddq2xuspcm",
"moleculeId": "mxewtj4kljpj2z0ma3a2smqu",
"parentId": "cmisc0a2t00pi7qddmhddhdhh",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04495190;;127726\",\"rsmi\":\"Br[CH2:9][CH2:8][CH:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[F:7].[n:10]1[cH:11][nH:12][c:13]2[c:14]([Cl:15])[n:16][c:17]([NH2:18])[n:19][c:20]12>CN(C)C=O.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]([F:7])[CH2:8][CH2:9][n:10]1[cH:11][n:12][c:13]2[c:14]([Cl:15])[n:16][c:17]([NH2:18])[n:19][c:20]12\"}",
"molecule": {
"id": "mxewtj4kljpj2z0ma3a2smqu",
"inchikey": "VIAOXBGMRXOJTL-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(F)CCn1cnc2c(Cl)nc(N)nc21"
},
"children": [
{
"id": "cmisc0a2u00pk7qddggmiq9ri",
"routeId": "cmisc0a2t00ph7qddq2xuspcm",
"moleculeId": "d85uwht03sd3iupj7ky5m1gl",
"parentId": "cmisc0a2t00pj7qddwhy0hfil",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04495190;;127725\",\"rsmi\":\"O1[C:4](=[O:5])[CH:6]([F:7])[CH2:8][CH2:9]1.[BrH:10].[CH3:1][CH2:2][OH:3]>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]([F:7])[CH2:8][CH2:9][Br:10]\"}",
"molecule": {
"id": "d85uwht03sd3iupj7ky5m1gl",
"inchikey": "OPBXPKBISMJQBN-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(F)CCBr"
},
"children": [
{
"id": "cmisc0a2u00pm7qddttjzfcmd",
"routeId": "cmisc0a2t00ph7qddq2xuspcm",
"moleculeId": "drktij7mo22reftheexe6y48",
"parentId": "cmisc0a2u00pk7qddggmiq9ri",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "drktij7mo22reftheexe6y48",
"inchikey": "CPELXLSAUQHCOX-UHFFFAOYSA-N",
"smiles": "Br"
},
"children": []
},
{
"id": "cmisc0a2u00pn7qddffny6no5",
"routeId": "cmisc0a2t00ph7qddq2xuspcm",
"moleculeId": "i509yw5f6p415a6f7h630qex",
"parentId": "cmisc0a2u00pk7qddggmiq9ri",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "i509yw5f6p415a6f7h630qex",
"inchikey": "LFQSCWFLJHTTHZ-UHFFFAOYSA-N",
"smiles": "CCO"
},
"children": []
},
{
"id": "cmisc0a2u00po7qdd78y3jv5r",
"routeId": "cmisc0a2t00ph7qddq2xuspcm",
"moleculeId": "pdhum4siflepxx6qiyhnlk0w",
"parentId": "cmisc0a2u00pk7qddggmiq9ri",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "pdhum4siflepxx6qiyhnlk0w",
"inchikey": "QSGGLAGTJDEIAN-UHFFFAOYSA-N",
"smiles": "O=C1OCCC1F"
},
"children": []
}
]
},
{
"id": "cmisc0a2u00pl7qdd3zw807h3",
"routeId": "cmisc0a2t00ph7qddq2xuspcm",
"moleculeId": "le67nj2empt1bvlf88r9016f",
"parentId": "cmisc0a2t00pj7qddwhy0hfil",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "le67nj2empt1bvlf88r9016f",
"inchikey": "RYYIULNRIVUMTQ-UHFFFAOYSA-N",
"smiles": "Nc1nc(Cl)c2[nH]cnc2n1"
},
"children": []
}
]
}
]
}
}