Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1cc(Cc2nc3c(ncn3CC(C)O)c(=O)[nH]2)ccc1OC(F)F
InChiKey
PZWINOULUOGVFX-UHFFFAOYSA-N
Route Content Hash
e5b9db2175c51a17eb75f99398b50eef460149b817762da39a3fe20c04d8acfc
Route Signature
93d713efdcc3f5470b966542df15a1a518c92a6fe1f47557ee96706ed621c314
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": "cmisc07iq00165idd5l9uig0y",
"signature": "93d713efdcc3f5470b966542df15a1a518c92a6fe1f47557ee96706ed621c314",
"contentHash": "e5b9db2175c51a17eb75f99398b50eef460149b817762da39a3fe20c04d8acfc",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisc07ip00155iddv5aef8qe",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-02682",
"moleculeId": "y9d788ynq118ls2684o86x9m",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "y9d788ynq118ls2684o86x9m",
"inchikey": "PZWINOULUOGVFX-UHFFFAOYSA-N",
"smiles": "COc1cc(Cc2nc3c(ncn3CC(C)O)c(=O)[nH]2)ccc1OC(F)F"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07iq00175iddqn3rsgwm",
"routeId": "cmisc07iq00165idd5l9uig0y",
"moleculeId": "y9d788ynq118ls2684o86x9m",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060106037A1;0141;349509\",\"rsmi\":\"CCO[C:13](=O)[CH2:12][c:11]1[cH:10][cH:9][c:4]([O:5][CH:6]([F:7])[F:8])[c:3]([O:2][CH3:1])[cH:27]1.[NH2:14][c:15]1[c:16]([C:24](=[O:25])[NH2:26])[n:17][cH:18][n:19]1[CH2:20][CH:21]([CH3:22])[OH:23]>CCO.[Na]>[CH3:1][O:2][c:3]1[c:4]([O:5][CH:6]([F:7])[F:8])[cH:9][cH:10][c:11]([CH2:12][c:13]2[n:14][c:15]3[c:16]([n:17][cH:18][n:19]3[CH2:20][CH:21]([CH3:22])[OH:23])[c:24](=[O:25])[nH:26]2)[cH:27]1\"}",
"molecule": {
"id": "y9d788ynq118ls2684o86x9m",
"inchikey": "PZWINOULUOGVFX-UHFFFAOYSA-N",
"smiles": "COc1cc(Cc2nc3c(ncn3CC(C)O)c(=O)[nH]2)ccc1OC(F)F"
},
"children": [
{
"id": "cmisc07ir00185iddix6kmo7u",
"routeId": "cmisc07iq00165idd5l9uig0y",
"moleculeId": "bnzqtfiv7g9maikbyxn8e8x1",
"parentId": "cmisc07iq00175iddqn3rsgwm",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060106037A1;0197;349519\",\"rsmi\":\"CCO[CH:6](OCC)OCC.[CH3:1][CH:2]([OH:3])[CH2:4][NH2:5].[NH2:7][CH:8]([C:9]([NH2:10])=[O:11])[C:12]#[N:13]>CC#N>[CH3:1][CH:2]([OH:3])[CH2:4][n:5]1[cH:6][n:7][c:8]([C:9]([NH2:10])=[O:11])[c:12]1[NH2:13]\"}",
"molecule": {
"id": "bnzqtfiv7g9maikbyxn8e8x1",
"inchikey": "WCLMNZNTZRJKEU-UHFFFAOYSA-N",
"smiles": "CC(O)Cn1cnc(C(N)=O)c1N"
},
"children": [
{
"id": "cmisc07ir001a5iddomskcwz1",
"routeId": "cmisc07iq00165idd5l9uig0y",
"moleculeId": "tulaurh85ona9mziu2u4fa3h",
"parentId": "cmisc07ir00185iddix6kmo7u",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "tulaurh85ona9mziu2u4fa3h",
"inchikey": "HXKKHQJGJAFBHI-UHFFFAOYSA-N",
"smiles": "CC(O)CN"
},
"children": []
},
{
"id": "cmisc07ir001b5iddlfndsrbm",
"routeId": "cmisc07iq00165idd5l9uig0y",
"moleculeId": "vldc024hwp2zyr0atmuxbcc9",
"parentId": "cmisc07ir00185iddix6kmo7u",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "vldc024hwp2zyr0atmuxbcc9",
"inchikey": "GKASDNZWUGIAMG-UHFFFAOYSA-N",
"smiles": "CCOC(OCC)OCC"
},
"children": []
},
{
"id": "cmisc07ir001c5iddeh1uwjv8",
"routeId": "cmisc07iq00165idd5l9uig0y",
"moleculeId": "iz69csttgnb9qo3xg7luo34v",
"parentId": "cmisc07ir00185iddix6kmo7u",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "iz69csttgnb9qo3xg7luo34v",
"inchikey": "JRWAUKYINYWSTA-UHFFFAOYSA-N",
"smiles": "N#CC(N)C(=N)O"
},
"children": []
}
]
},
{
"id": "cmisc07ir00195idd8th6reae",
"routeId": "cmisc07iq00165idd5l9uig0y",
"moleculeId": "ibswzgz66225ahpoxr8g0jig",
"parentId": "cmisc07iq00175iddqn3rsgwm",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060106037A1;0212;349523\",\"rsmi\":\"O[C:4](=[O:5])[CH2:6][c:7]1[cH:8][c:9]([O:10][CH3:11])[c:12]([O:13][CH:14]([F:15])[F:16])[cH:17][cH:18]1.[CH3:1][CH2:2][OH:3]>O=S(=O)(O)O>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][c:7]1[cH:8][c:9]([O:10][CH3:11])[c:12]([O:13][CH:14]([F:15])[F:16])[cH:17][cH:18]1\"}",
"molecule": {
"id": "ibswzgz66225ahpoxr8g0jig",
"inchikey": "SXYIAPBIYRVRHB-UHFFFAOYSA-N",
"smiles": "CCOC(=O)Cc1ccc(OC(F)F)c(OC)c1"
},
"children": [
{
"id": "cmisc07is001d5iddjbpt9rb3",
"routeId": "cmisc07iq00165idd5l9uig0y",
"moleculeId": "i509yw5f6p415a6f7h630qex",
"parentId": "cmisc07ir00195idd8th6reae",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "i509yw5f6p415a6f7h630qex",
"inchikey": "LFQSCWFLJHTTHZ-UHFFFAOYSA-N",
"smiles": "CCO"
},
"children": []
},
{
"id": "cmisc07is001e5iddlohcyhk4",
"routeId": "cmisc07iq00165idd5l9uig0y",
"moleculeId": "wvzce24ajzr2e1xv9070512t",
"parentId": "cmisc07ir00195idd8th6reae",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "wvzce24ajzr2e1xv9070512t",
"inchikey": "KHQDWJNBAXSQED-UHFFFAOYSA-N",
"smiles": "COc1cc(CC(=O)O)ccc1OC(F)F"
},
"children": []
}
]
}
]
}
}