Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CS(=O)(=O)Cc1cccc(Nc2ncnc(-c3ccccc3OC(F)(F)F)n2)c1
InChiKey
OBRCBIWWZHOAFX-UHFFFAOYSA-N
Route Content Hash
eb0ed5fc3d343958b5cb149be4a7a20be8edfab64ebc3e5c52d33b359ca7da13
Route Signature
09f42c03151edcc14916659e3fcf195c66d608169558812dcef92861119e688f
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0d3y01nza8ddfn8x9amz",
"signature": "aa0e4cb12fc4e3b26012c896cdb6ec80198a6bee47e5612a494032d6dd8da9ed",
"contentHash": "3bc7a9a7392fbd010ed0b40979932eeffd13dae03ec371ad917984897f188b38",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0d3u01nea8ddnjqx2aev",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-00738",
"moleculeId": "hvulu95pbppkftvnex8o7qi1",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "hvulu95pbppkftvnex8o7qi1",
"inchikey": "OBRCBIWWZHOAFX-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Cc1cccc(Nc2ncnc(-c3ccccc3OC(F)(F)F)n2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 4
},
"rootNode": {
"id": "cmisc0d3z01o0a8ddijae37x1",
"routeId": "cmisc0d3y01nza8ddfn8x9amz",
"moleculeId": "hvulu95pbppkftvnex8o7qi1",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140045852A1;0656;1486381\",\"rsmi\":\"Cl[c:16]1[n:15][cH:14][n:13][c:12]([NH:11][c:10]2[cH:9][cH:8][cH:7][c:6]([CH2:5][S:2]([CH3:1])(=[O:3])=[O:4])[cH:29]2)[n:28]1.OB(O)[c:17]1[c:18]([O:19][C:20]([F:21])([F:22])[F:23])[cH:24][cH:25][cH:26][cH:27]1>>[CH3:1][S:2](=[O:3])(=[O:4])[CH2:5][c:6]1[cH:7][cH:8][cH:9][c:10]([NH:11][c:12]2[n:13][cH:14][n:15][c:16](-[c:17]3[c:18]([O:19][C:20]([F:21])([F:22])[F:23])[cH:24][cH:25][cH:26][cH:27]3)[n:28]2)[cH:29]1\"}",
"molecule": {
"id": "hvulu95pbppkftvnex8o7qi1",
"inchikey": "OBRCBIWWZHOAFX-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Cc1cccc(Nc2ncnc(-c3ccccc3OC(F)(F)F)n2)c1"
},
"children": [
{
"id": "cmisc0d3z01o1a8ddf4f47yft",
"routeId": "cmisc0d3y01nza8ddfn8x9amz",
"moleculeId": "okl1412926ocgkzq0n9ejt64",
"parentId": "cmisc0d3z01o0a8ddijae37x1",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140045852A1;0637;1486375\",\"rsmi\":\"Cl[c:12]1[n:13][cH:14][n:15][c:16]([Cl:17])[n:18]1.[CH3:1][S:2](=[O:3])(=[O:4])[CH2:5][c:6]1[cH:7][cH:8][cH:9][c:10]([NH2:11])[cH:19]1>C1CCOC1.CC(C)O.CCN(C(C)C)C(C)C>[CH3:1][S:2](=[O:3])(=[O:4])[CH2:5][c:6]1[cH:7][cH:8][cH:9][c:10]([NH:11][c:12]2[n:13][cH:14][n:15][c:16]([Cl:17])[n:18]2)[cH:19]1\"}",
"molecule": {
"id": "okl1412926ocgkzq0n9ejt64",
"inchikey": "MQUXVJOIFGANRK-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Cc1cccc(Nc2ncnc(Cl)n2)c1"
},
"children": [
{
"id": "cmisc0d3z01o3a8ddrrlvrth3",
"routeId": "cmisc0d3y01nza8ddfn8x9amz",
"moleculeId": "a81jl58kc08t0khjqdnw5rsv",
"parentId": "cmisc0d3z01o1a8ddf4f47yft",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "a81jl58kc08t0khjqdnw5rsv",
"inchikey": "GECSZAKQFLIPNJ-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Cc1cccc(N)c1"
},
"children": []
},
{
"id": "cmisc0d3z01o4a8dduh0ixtyw",
"routeId": "cmisc0d3y01nza8ddfn8x9amz",
"moleculeId": "om6buop6zi4x7dsgp8pug6gh",
"parentId": "cmisc0d3z01o1a8ddf4f47yft",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "om6buop6zi4x7dsgp8pug6gh",
"inchikey": "OMRXVBREYFZQHU-UHFFFAOYSA-N",
"smiles": "Clc1ncnc(Cl)n1"
},
"children": []
}
]
},
{
"id": "cmisc0d3z01o2a8ddoa4hj22s",
"routeId": "cmisc0d3y01nza8ddfn8x9amz",
"moleculeId": "qup2b5f5yu6eme9np0tdxpo4",
"parentId": "cmisc0d3z01o0a8ddijae37x1",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qup2b5f5yu6eme9np0tdxpo4",
"inchikey": "AIJCNTOYZPKURP-UHFFFAOYSA-N",
"smiles": "OB(O)c1ccccc1OC(F)(F)F"
},
"children": []
}
]
}
}