Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1ncn2c1nnc1c(Cl)cc(C(F)(F)F)cc12
InChiKey
CTKQAXPTNKOSMD-UHFFFAOYSA-N
Route Content Hash
e29d2af4d6357bf238f8c00a2a702a16a178219b72e6b69fd8a6c61bbb808519
Route Signature
e697666f80bb639392ed92ba15270a977f10a69bdb051ddd80b9489bc5d68cdb
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": "cmisbzzwa00wd19dd92sw8tk5",
"signature": "e697666f80bb639392ed92ba15270a977f10a69bdb051ddd80b9489bc5d68cdb",
"contentHash": "e29d2af4d6357bf238f8c00a2a702a16a178219b72e6b69fd8a6c61bbb808519",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0cuf00kla8ddph3c5efv",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-09687",
"moleculeId": "ayaq3th4in4qon4n9g9qzrac",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "ayaq3th4in4qon4n9g9qzrac",
"inchikey": "CTKQAXPTNKOSMD-UHFFFAOYSA-N",
"smiles": "Cc1ncn2c1nnc1c(Cl)cc(C(F)(F)F)cc12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzwa00we19dd37lxl1uj",
"routeId": "cmisbzzwa00wd19dd92sw8tk5",
"moleculeId": "ayaq3th4in4qon4n9g9qzrac",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100120763A1;0609;877761\",\"rsmi\":\"O=[N:4]O.[CH3:1][c:2]1[cH:3][n:17](-[c:7]2[c:6]([NH2:5])[c:15]([Cl:16])[cH:14][c:9]([C:10]([F:11])([F:12])[F:13])[cH:8]2)[cH:18][n:19]1>CC(=O)O.[Na+].[Na+].O>[CH3:1][c:2]1[c:3]2[n:4][n:5][c:6]3[c:7]([cH:8][c:9]([C:10]([F:11])([F:12])[F:13])[cH:14][c:15]3[Cl:16])[n:17]2[cH:18][n:19]1\"}",
"molecule": {
"id": "ayaq3th4in4qon4n9g9qzrac",
"inchikey": "CTKQAXPTNKOSMD-UHFFFAOYSA-N",
"smiles": "Cc1ncn2c1nnc1c(Cl)cc(C(F)(F)F)cc12"
},
"children": [
{
"id": "cmisbzzwa00wf19ddvowaj6uw",
"routeId": "cmisbzzwa00wd19dd92sw8tk5",
"moleculeId": "hbawe03g9ruuql3ppy4lwpso",
"parentId": "cmisbzzwa00we19dd37lxl1uj",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100120763A1;0607;877760\",\"rsmi\":\"O=[N+:16]([O-])[c:15]1[c:5](-[n:4]2[cH:3][c:2]([CH3:1])[n:18][cH:17]2)[cH:6][c:7]([C:8]([F:9])([F:10])[F:11])[cH:12][c:13]1[Cl:14]>CC(=O)O.CCO.[Fe].[Na+].O>[CH3:1][c:2]1[cH:3][n:4](-[c:5]2[cH:6][c:7]([C:8]([F:9])([F:10])[F:11])[cH:12][c:13]([Cl:14])[c:15]2[NH2:16])[cH:17][n:18]1\"}",
"molecule": {
"id": "hbawe03g9ruuql3ppy4lwpso",
"inchikey": "SCIRWHPKRPYDHJ-UHFFFAOYSA-N",
"smiles": "Cc1cn(-c2cc(C(F)(F)F)cc(Cl)c2N)cn1"
},
"children": [
{
"id": "cmisbzzwb00wh19ddz66x4f4f",
"routeId": "cmisbzzwa00wd19dd92sw8tk5",
"moleculeId": "r3t208mdg4fs21xra9wbcg1h",
"parentId": "cmisbzzwa00wf19ddvowaj6uw",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100120763A1;0605;877759\",\"rsmi\":\"F[c:5]1[c:6]([N+:7](=[O:8])[O-:9])[c:10]([Cl:11])[cH:12][c:13]([C:14]([F:15])([F:16])[F:17])[cH:18]1.[CH3:1][c:2]1[cH:3][nH:4][cH:19][n:20]1>CN(C)C=O.O.O=C(O)O.[K+].[K+]>[CH3:1][c:2]1[cH:3][n:4](-[c:5]2[c:6]([N+:7](=[O:8])[O-:9])[c:10]([Cl:11])[cH:12][c:13]([C:14]([F:15])([F:16])[F:17])[cH:18]2)[cH:19][n:20]1\"}",
"molecule": {
"id": "r3t208mdg4fs21xra9wbcg1h",
"inchikey": "DRGDBZCAZDUMTN-UHFFFAOYSA-N",
"smiles": "Cc1cn(-c2cc(C(F)(F)F)cc(Cl)c2[N+](=O)[O-])cn1"
},
"children": [
{
"id": "cmisbzzwb00wi19dd6i2sn2gr",
"routeId": "cmisbzzwa00wd19dd92sw8tk5",
"moleculeId": "zxo6y7jkxrxoxu7s1top9idy",
"parentId": "cmisbzzwb00wh19ddz66x4f4f",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "zxo6y7jkxrxoxu7s1top9idy",
"inchikey": "XLSZMDLNRCVEIJ-UHFFFAOYSA-N",
"smiles": "Cc1cnc[nH]1"
},
"children": []
},
{
"id": "cmisbzzwb00wj19dd4q01ogfv",
"routeId": "cmisbzzwa00wd19dd92sw8tk5",
"moleculeId": "sjib2sp960x7z1d2m1tg3639",
"parentId": "cmisbzzwb00wh19ddz66x4f4f",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "sjib2sp960x7z1d2m1tg3639",
"inchikey": "KVUKEOGHKXOQIL-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1c(F)cc(C(F)(F)F)cc1Cl"
},
"children": []
}
]
}
]
},
{
"id": "cmisbzzwa00wg19dde7l3ejfn",
"routeId": "cmisbzzwa00wd19dd92sw8tk5",
"moleculeId": "eim8uhc81su40lvbk2d1krnl",
"parentId": "cmisbzzwa00we19dd37lxl1uj",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "eim8uhc81su40lvbk2d1krnl",
"inchikey": "IOVCWXUNBOPUCH-UHFFFAOYSA-N",
"smiles": "[O-]N=[OH+]"
},
"children": []
}
]
}
}