Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1cc(/C=C2\CC[C@H]3CC[C@@H](c4ccc(F)c(F)c4)N3C2=O)ccc1-n1cnc(C)n1
InChiKey
ONOOMLYSCRGXOF-VOXOQKHHSA-N
Route Content Hash
94bae730b7fdc9877d5c981e8588f9fe86ac8cac50e8f4f65c60a1d3a16e6dce
Route Signature
36422051f8b59fe1319c203994d3eb4626037c67def98cc5791426cd107d8a5a
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": "cmisc07kc00655iddx570yuog",
"signature": "36422051f8b59fe1319c203994d3eb4626037c67def98cc5791426cd107d8a5a",
"contentHash": "94bae730b7fdc9877d5c981e8588f9fe86ac8cac50e8f4f65c60a1d3a16e6dce",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisc07kc00645iddt408egm4",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-09972",
"moleculeId": "yfm2ebqal5qy5fb5ju4o5jlu",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "yfm2ebqal5qy5fb5ju4o5jlu",
"inchikey": "ONOOMLYSCRGXOF-VOXOQKHHSA-N",
"smiles": "COc1cc(/C=C2\\CC[C@H]3CC[C@@H](c4ccc(F)c(F)c4)N3C2=O)ccc1-n1cnc(C)n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07kd00665iddzpftu293",
"routeId": "cmisc07kc00655iddx570yuog",
"moleculeId": "yfm2ebqal5qy5fb5ju4o5jlu",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090203697A1;0600;748828\",\"rsmi\":\"CCOP(=O)(OCC)[CH:15]1[CH2:16][CH2:17][C@H:18]2[CH2:19][CH2:20][C@@H:21]([c:22]3[cH:23][c:24]([F:25])[c:26]([F:27])[cH:28][cH:29]3)[N:30]2[C:31]1=[O:32].O=[CH:14][c:13]1[cH:12][cH:11][c:4](-[n:5]2[cH:6][n:7][c:8]([CH3:9])[n:10]2)[c:3]([O:2][CH3:1])[cH:33]1>C1CCOC1.CCO.O.O.[Li+].O>[CH3:1][O:2][c:3]1[c:4](-[n:5]2[cH:6][n:7][c:8]([CH3:9])[n:10]2)[cH:11][cH:12][c:13](/[CH:14]=[C:15]2\\\\[CH2:16][CH2:17][C@H:18]3[CH2:19][CH2:20][C@@H:21]([c:22]4[cH:23][c:24]([F:25])[c:26]([F:27])[cH:28][cH:29]4)[N:30]3[C:31]2=[O:32])[cH:33]1\"}",
"molecule": {
"id": "yfm2ebqal5qy5fb5ju4o5jlu",
"inchikey": "ONOOMLYSCRGXOF-VOXOQKHHSA-N",
"smiles": "COc1cc(/C=C2\\CC[C@H]3CC[C@@H](c4ccc(F)c(F)c4)N3C2=O)ccc1-n1cnc(C)n1"
},
"children": [
{
"id": "cmisc07kd00675iddm2ffkyxm",
"routeId": "cmisc07kc00655iddx570yuog",
"moleculeId": "gojahuedjcco11cpiwju3q42",
"parentId": "cmisc07kd00665iddzpftu293",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090203697A1;0598;748827\",\"rsmi\":\"CC[O:5][P:4]([O:3][CH2:2][CH3:1])[O:6][CH2:7][CH3:8].I[CH:9]1[CH2:10][CH2:11][C@H:12]2[CH2:13][CH2:14][C@@H:15]([c:16]3[cH:17][c:18]([F:19])[c:20]([F:21])[cH:22][cH:23]3)[N:24]2[C:25]1=[O:26]>>[CH3:1][CH2:2][O:3][P:4](=[O:5])([O:6][CH2:7][CH3:8])[CH:9]1[CH2:10][CH2:11][C@H:12]2[CH2:13][CH2:14][C@@H:15]([c:16]3[cH:17][c:18]([F:19])[c:20]([F:21])[cH:22][cH:23]3)[N:24]2[C:25]1=[O:26]\"}",
"molecule": {
"id": "gojahuedjcco11cpiwju3q42",
"inchikey": "HPLDMMPJCZGWKZ-WBTZKQGOSA-N",
"smiles": "CCOP(=O)(OCC)C1CC[C@H]2CC[C@@H](c3ccc(F)c(F)c3)N2C1=O"
},
"children": [
{
"id": "cmisc07kd00695iddafg65e0c",
"routeId": "cmisc07kc00655iddx570yuog",
"moleculeId": "qdf1wg14py4uiqnx9y0w7m3j",
"parentId": "cmisc07kd00675iddm2ffkyxm",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qdf1wg14py4uiqnx9y0w7m3j",
"inchikey": "BDZBKCUKTQZUTL-UHFFFAOYSA-N",
"smiles": "CCOP(OCC)OCC"
},
"children": []
},
{
"id": "cmisc07kd006a5iddb8tlhvmh",
"routeId": "cmisc07kc00655iddx570yuog",
"moleculeId": "ropfn5ty4fb5b7ucm3w29y2v",
"parentId": "cmisc07kd00675iddm2ffkyxm",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ropfn5ty4fb5b7ucm3w29y2v",
"inchikey": "YPJBONUJNQOIKZ-SKGBEAKQSA-N",
"smiles": "O=C1C(I)CC[C@H]2CC[C@@H](c3ccc(F)c(F)c3)N12"
},
"children": []
}
]
},
{
"id": "cmisc07kd00685iddjck84q2n",
"routeId": "cmisc07kc00655iddx570yuog",
"moleculeId": "ve3ryyyhl0hn5hntcttvpo2c",
"parentId": "cmisc07kd00665iddzpftu293",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090203697A1;0414;748789\",\"rsmi\":\"F[c:4]1[c:3]([O:2][CH3:1])[cH:16][c:13]([CH:14]=[O:15])[cH:12][cH:11]1.[nH:5]1[cH:6][n:7][c:8]([CH3:9])[n:10]1>CCOC(C)=O.CN(C)C=O.O.O=C(O)O.[K+].[K+]>[CH3:1][O:2][c:3]1[c:4](-[n:5]2[cH:6][n:7][c:8]([CH3:9])[n:10]2)[cH:11][cH:12][c:13]([CH:14]=[O:15])[cH:16]1\"}",
"molecule": {
"id": "ve3ryyyhl0hn5hntcttvpo2c",
"inchikey": "RHLAALZXVCZFFX-UHFFFAOYSA-N",
"smiles": "COc1cc(C=O)ccc1-n1cnc(C)n1"
},
"children": [
{
"id": "cmisc07kd006b5iddp2nryapf",
"routeId": "cmisc07kc00655iddx570yuog",
"moleculeId": "srpbr4prj1xp2xymx82kcm7g",
"parentId": "cmisc07kd00685iddjck84q2n",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "srpbr4prj1xp2xymx82kcm7g",
"inchikey": "NALVGTOMKSKFFV-UHFFFAOYSA-N",
"smiles": "COc1cc(C=O)ccc1F"
},
"children": []
},
{
"id": "cmisc07ke006c5iddxommdiz8",
"routeId": "cmisc07kc00655iddx570yuog",
"moleculeId": "w2fesmh7flqz0tb72wxek54h",
"parentId": "cmisc07kd00685iddjck84q2n",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "w2fesmh7flqz0tb72wxek54h",
"inchikey": "PZKFSRWSQOQYNR-UHFFFAOYSA-N",
"smiles": "Cc1ncn[nH]1"
},
"children": []
}
]
}
]
}
}