Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COCCCOc1ccnc(CSc2nc3ccccc3[nH]2)c1C
InChiKey
BSXAHDOWMOSVAP-UHFFFAOYSA-N
Route Content Hash
6e38675dba5bcfc88c547c2d8a08c23727dd0a2e22a7037cdfd5ddd91ebecd98
Route Signature
3ce29ee2c9ac8116f6a7f1e2173e2a34a39b7823e6384328f7535e8886e643bd
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00a902dx19dd25anz2b1",
"signature": "3ce29ee2c9ac8116f6a7f1e2173e2a34a39b7823e6384328f7535e8886e643bd",
"contentHash": "6e38675dba5bcfc88c547c2d8a08c23727dd0a2e22a7037cdfd5ddd91ebecd98",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc00a902dw19dd00f45lw1",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-00318",
"moleculeId": "hq1pd47rgbbpb78dxucxobn9",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "hq1pd47rgbbpb78dxucxobn9",
"inchikey": "BSXAHDOWMOSVAP-UHFFFAOYSA-N",
"smiles": "COCCCOc1ccnc(CSc2nc3ccccc3[nH]2)c1C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00a902dy19dd83bnjrw6",
"routeId": "cmisc00a902dx19dd25anz2b1",
"moleculeId": "hq1pd47rgbbpb78dxucxobn9",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05998445;;458204\",\"rsmi\":\"Cl[CH2:11][c:10]1[c:8]([CH3:9])[c:7]([O:6][CH2:5][CH2:4][CH2:3][O:2][CH3:1])[cH:24][cH:23][n:22]1.[SH:12][c:13]1[n:14][c:15]2[c:16]([cH:17][cH:18][cH:19][cH:20]2)[nH:21]1>CCO.[Na+].O>[CH3:1][O:2][CH2:3][CH2:4][CH2:5][O:6][c:7]1[c:8]([CH3:9])[c:10]([CH2:11][S:12][c:13]2[n:14][c:15]3[c:16]([cH:17][cH:18][cH:19][cH:20]3)[nH:21]2)[n:22][cH:23][cH:24]1\"}",
"molecule": {
"id": "hq1pd47rgbbpb78dxucxobn9",
"inchikey": "BSXAHDOWMOSVAP-UHFFFAOYSA-N",
"smiles": "COCCCOc1ccnc(CSc2nc3ccccc3[nH]2)c1C"
},
"children": [
{
"id": "cmisc00a902dz19ddqtp3w0wc",
"routeId": "cmisc00a902dx19dd25anz2b1",
"moleculeId": "s66wd04wk7xydl5ke2bgkyfg",
"parentId": "cmisc00a902dy19dd83bnjrw6",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05998445;;458203\",\"rsmi\":\"O=S(Cl)[Cl:12].O[CH2:11][c:10]1[c:8]([CH3:9])[c:7]([O:6][CH2:5][CH2:4][CH2:3][O:2][CH3:1])[cH:15][cH:14][n:13]1>ClCCl>[CH3:1][O:2][CH2:3][CH2:4][CH2:5][O:6][c:7]1[c:8]([CH3:9])[c:10]([CH2:11][Cl:12])[n:13][cH:14][cH:15]1\"}",
"molecule": {
"id": "s66wd04wk7xydl5ke2bgkyfg",
"inchikey": "XPYNCLYLFSMFQE-UHFFFAOYSA-N",
"smiles": "COCCCOc1ccnc(CCl)c1C"
},
"children": [
{
"id": "cmisc00a902e119ddz4177drs",
"routeId": "cmisc00a902dx19dd25anz2b1",
"moleculeId": "i2eyyez9h80n8ng77pcjux91",
"parentId": "cmisc00a902dz19ddqtp3w0wc",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05998445;;458202\",\"rsmi\":\"CC(=O)[O:12][CH2:11][c:10]1[c:8]([CH3:9])[c:7]([O:6][CH2:5][CH2:4][CH2:3][O:2][CH3:1])[cH:15][cH:14][n:13]1>CCO.[Na+].O>[CH3:1][O:2][CH2:3][CH2:4][CH2:5][O:6][c:7]1[c:8]([CH3:9])[c:10]([CH2:11][OH:12])[n:13][cH:14][cH:15]1\"}",
"molecule": {
"id": "i2eyyez9h80n8ng77pcjux91",
"inchikey": "OLBSXXZEMRBFIG-UHFFFAOYSA-N",
"smiles": "COCCCOc1ccnc(CO)c1C"
},
"children": [
{
"id": "cmisc00aa02e319dd72wsd6mw",
"routeId": "cmisc00a902dx19dd25anz2b1",
"moleculeId": "z16ghc3gkcrd8koo7ljcygsi",
"parentId": "cmisc00a902e119ddz4177drs",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05998445;;458201\",\"rsmi\":\"CC(=O)[O:12][C:13]([CH3:14])=[O:15].[O-][n+:16]1[c:10]([CH3:11])[c:8]([CH3:9])[c:7]([O:6][CH2:5][CH2:4][CH2:3][O:2][CH3:1])[cH:18][cH:17]1>>[CH3:1][O:2][CH2:3][CH2:4][CH2:5][O:6][c:7]1[c:8]([CH3:9])[c:10]([CH2:11][O:12][C:13]([CH3:14])=[O:15])[n:16][cH:17][cH:18]1\"}",
"molecule": {
"id": "z16ghc3gkcrd8koo7ljcygsi",
"inchikey": "MCHZMEXSIPGEDJ-UHFFFAOYSA-N",
"smiles": "COCCCOc1ccnc(COC(C)=O)c1C"
},
"children": [
{
"id": "cmisc00aa02e419ddye9m6pg2",
"routeId": "cmisc00a902dx19dd25anz2b1",
"moleculeId": "m90p2lk96ygqofdrus740mq1",
"parentId": "cmisc00aa02e319dd72wsd6mw",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "m90p2lk96ygqofdrus740mq1",
"inchikey": "WFDIJRYMOXRFFG-UHFFFAOYSA-N",
"smiles": "CC(=O)OC(C)=O"
},
"children": []
},
{
"id": "cmisc00aa02e519ddfgy81d8a",
"routeId": "cmisc00a902dx19dd25anz2b1",
"moleculeId": "pguvddfn24nwqpzkpwli2mvk",
"parentId": "cmisc00aa02e319dd72wsd6mw",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05998445;;458200\",\"rsmi\":\"Cl[c:7]1[c:8]([CH3:9])[c:10]([CH3:11])[n+:12]([O-:13])[cH:14][cH:15]1.[CH3:1][O:2][CH2:3][CH2:4][CH2:5][OH:6]>CS(C)=O.[HH].[Na+]>[CH3:1][O:2][CH2:3][CH2:4][CH2:5][O:6][c:7]1[c:8]([CH3:9])[c:10]([CH3:11])[n+:12]([O-:13])[cH:14][cH:15]1\"}",
"molecule": {
"id": "pguvddfn24nwqpzkpwli2mvk",
"inchikey": "NZQKWDSCDLYKDF-UHFFFAOYSA-N",
"smiles": "COCCCOc1cc[n+]([O-])c(C)c1C"
},
"children": [
{
"id": "cmisc00aa02e619dd6fewos49",
"routeId": "cmisc00a902dx19dd25anz2b1",
"moleculeId": "jbnlll8c1s2po0zp11awv341",
"parentId": "cmisc00aa02e519ddfgy81d8a",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "jbnlll8c1s2po0zp11awv341",
"inchikey": "JDFDHBSESGTDAL-UHFFFAOYSA-N",
"smiles": "COCCCO"
},
"children": []
},
{
"id": "cmisc00aa02e719dd6o1h2sy0",
"routeId": "cmisc00a902dx19dd25anz2b1",
"moleculeId": "gwa6dd6usaxy4ntdoon3cglo",
"parentId": "cmisc00aa02e519ddfgy81d8a",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "gwa6dd6usaxy4ntdoon3cglo",
"inchikey": "MCUYHRNUDDANSO-UHFFFAOYSA-N",
"smiles": "Cc1c(Cl)cc[n+]([O-])c1C"
},
"children": []
}
]
}
]
}
]
},
{
"id": "cmisc00a902e219ddviktpy4c",
"routeId": "cmisc00a902dx19dd25anz2b1",
"moleculeId": "dwchgnhfvvkjv1mlo0qjk3ga",
"parentId": "cmisc00a902dz19ddqtp3w0wc",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dwchgnhfvvkjv1mlo0qjk3ga",
"inchikey": "FYSNRJHAOHDILO-UHFFFAOYSA-N",
"smiles": "O=S(Cl)Cl"
},
"children": []
}
]
},
{
"id": "cmisc00a902e019dda5oxx7b1",
"routeId": "cmisc00a902dx19dd25anz2b1",
"moleculeId": "nr2wj0op2jqftsfe9bebkmrn",
"parentId": "cmisc00a902dy19dd83bnjrw6",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "nr2wj0op2jqftsfe9bebkmrn",
"inchikey": "YHMYGUUIMTVXNW-UHFFFAOYSA-N",
"smiles": "Sc1nc2ccccc2[nH]1"
},
"children": []
}
]
}
}