Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=[N+]([O-])c1ccc(CCN2CCOCC2)cc1F
InChiKey
SZDISTLSIHDOGU-UHFFFAOYSA-N
Route Content Hash
017508c50fcb1c7b956fd3802e6770b5fd6acb4f2c7991e8b624fcd978f6a686
Route Signature
9220570b0a45b507db1b53fcd62076e812e7ccba78d39dc2e162c689a87e77ce
Synthesis route with 4 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc001b01fn19dd2rxwq4xw",
"signature": "9220570b0a45b507db1b53fcd62076e812e7ccba78d39dc2e162c689a87e77ce",
"contentHash": "017508c50fcb1c7b956fd3802e6770b5fd6acb4f2c7991e8b624fcd978f6a686",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0cxh00w8a8ddpwtp2wtw",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-06089",
"moleculeId": "csq0cdrlo793encj46penr8h",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "csq0cdrlo793encj46penr8h",
"inchikey": "SZDISTLSIHDOGU-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc(CCN2CCOCC2)cc1F"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisc001c01fo19ddvo2qb164",
"routeId": "cmisc001b01fn19dd2rxwq4xw",
"moleculeId": "csq0cdrlo793encj46penr8h",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090093476A1;0160;687159\",\"rsmi\":\"O=[C:10]([CH2:9][c:8]1[cH:7][c:5]([F:6])[c:4]([N+:2](=[O:1])[O-:3])[cH:18][cH:17]1)[N:11]1[CH2:12][CH2:13][O:14][CH2:15][CH2:16]1>C1CCOC1.Cl>[O:1]=[N+:2]([O-:3])[c:4]1[c:5]([F:6])[cH:7][c:8]([CH2:9][CH2:10][N:11]2[CH2:12][CH2:13][O:14][CH2:15][CH2:16]2)[cH:17][cH:18]1\"}",
"molecule": {
"id": "csq0cdrlo793encj46penr8h",
"inchikey": "SZDISTLSIHDOGU-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc(CCN2CCOCC2)cc1F"
},
"children": [
{
"id": "cmisc001c01fp19dd9ffa2v3j",
"routeId": "cmisc001b01fn19dd2rxwq4xw",
"moleculeId": "fpq8tixxr0iskceew7b6zvzo",
"parentId": "cmisc001c01fo19ddvo2qb164",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090093476A1;0156;687158\",\"rsmi\":\"O[C:2](=[O:1])[CH2:3][c:4]1[cH:5][c:6]([F:7])[c:8]([N+:9](=[O:10])[O-:11])[cH:12][cH:13]1.[NH:14]1[CH2:15][CH2:16][O:17][CH2:18][CH2:19]1>CCOC(C)=O.CN(C)C(On1nnc2cccnc21)=[N+](C)C.CN(C)C=O.F[PH](F)(F)(F)(F)F.c1ccncc1>[O:1]=[C:2]([CH2:3][c:4]1[cH:5][c:6]([F:7])[c:8]([N+:9](=[O:10])[O-:11])[cH:12][cH:13]1)[N:14]1[CH2:15][CH2:16][O:17][CH2:18][CH2:19]1\"}",
"molecule": {
"id": "fpq8tixxr0iskceew7b6zvzo",
"inchikey": "ZEJFLOBZALDTFT-UHFFFAOYSA-N",
"smiles": "O=C(Cc1ccc([N+](=O)[O-])c(F)c1)N1CCOCC1"
},
"children": [
{
"id": "cmisc001c01fq19ddvuiahap2",
"routeId": "cmisc001b01fn19dd2rxwq4xw",
"moleculeId": "np4o8yh4scy7x9gcx1qgjoz6",
"parentId": "cmisc001c01fp19dd9ffa2v3j",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "np4o8yh4scy7x9gcx1qgjoz6",
"inchikey": "YNAVUWVOSKDBBP-UHFFFAOYSA-N",
"smiles": "C1COCCN1"
},
"children": []
},
{
"id": "cmisc001c01fr19ddg363m3eb",
"routeId": "cmisc001b01fn19dd2rxwq4xw",
"moleculeId": "bseyrd9eooogg2yse5u8ru2l",
"parentId": "cmisc001c01fp19dd9ffa2v3j",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090093476A1;0152;687157\",\"rsmi\":\"C[O:3][C:2](=[O:1])[CH2:4][c:5]1[cH:6][c:7]([F:8])[c:9]([N+:10](=[O:11])[O-:12])[cH:13][cH:14]1>Cl>[O:1]=[C:2]([OH:3])[CH2:4][c:5]1[cH:6][c:7]([F:8])[c:9]([N+:10](=[O:11])[O-:12])[cH:13][cH:14]1\"}",
"molecule": {
"id": "bseyrd9eooogg2yse5u8ru2l",
"inchikey": "BRWLAOKLDCMHIC-UHFFFAOYSA-N",
"smiles": "O=C(O)Cc1ccc([N+](=O)[O-])c(F)c1"
},
"children": [
{
"id": "cmisc001c01fs19ddkkmth39n",
"routeId": "cmisc001b01fn19dd2rxwq4xw",
"moleculeId": "xty6gzlfozjocuyc2u5k12kl",
"parentId": "cmisc001c01fr19ddg363m3eb",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090093476A1;0149;687156\",\"rsmi\":\"O[N+:11](=[O:12])[O-:13].[CH3:1][O:2][C:3](=[O:4])[CH2:5][c:6]1[cH:7][c:8]([F:9])[cH:10][cH:14][cH:15]1>O.O=S(=O)(O)O>[CH3:1][O:2][C:3](=[O:4])[CH2:5][c:6]1[cH:7][c:8]([F:9])[c:10]([N+:11](=[O:12])[O-:13])[cH:14][cH:15]1\"}",
"molecule": {
"id": "xty6gzlfozjocuyc2u5k12kl",
"inchikey": "RUUXLCCTIXFRER-UHFFFAOYSA-N",
"smiles": "COC(=O)Cc1ccc([N+](=O)[O-])c(F)c1"
},
"children": [
{
"id": "cmisc001c01ft19ddvdqqzq4l",
"routeId": "cmisc001b01fn19dd2rxwq4xw",
"moleculeId": "fhek2ucwwkobkuudd3nayvfl",
"parentId": "cmisc001c01fs19ddkkmth39n",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "fhek2ucwwkobkuudd3nayvfl",
"inchikey": "OXYLCGRXCQARQV-UHFFFAOYSA-N",
"smiles": "COC(=O)Cc1cccc(F)c1"
},
"children": []
},
{
"id": "cmisc001c01fu19ddhsbmih47",
"routeId": "cmisc001b01fn19dd2rxwq4xw",
"moleculeId": "bcsdom55ez96hdb4wx880j7s",
"parentId": "cmisc001c01fs19ddkkmth39n",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "bcsdom55ez96hdb4wx880j7s",
"inchikey": "GRYLNZFGIOXLOG-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])O"
},
"children": []
}
]
}
]
}
]
}
]
}
}