Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CNc1ncnc(-c2cccnc2Oc2ccc(F)c(C(=O)O)c2)n1
InChiKey
NQFTZGIWNOGDOZ-UHFFFAOYSA-N
Route Content Hash
0f87010bc01ff69d5304b59ee6c6dc43a6168e94dea77e4417faad8f7f5a6b3e
Route Signature
7019a2a13266ae7f4cb13f800d22407b15efd44c6914b5b8727aa81222b1dab2
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": "cmisc07mr00dk5idd1ou9nhzc",
"signature": "7019a2a13266ae7f4cb13f800d22407b15efd44c6914b5b8727aa81222b1dab2",
"contentHash": "0f87010bc01ff69d5304b59ee6c6dc43a6168e94dea77e4417faad8f7f5a6b3e",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisc07mr00dj5idd992e2vhx",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-09495",
"moleculeId": "c5d7s15k2vn2an752z26l4b2",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "c5d7s15k2vn2an752z26l4b2",
"inchikey": "NQFTZGIWNOGDOZ-UHFFFAOYSA-N",
"smiles": "CNc1ncnc(-c2cccnc2Oc2ccc(F)c(C(=O)O)c2)n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07mr00dl5iddf0bp9oan",
"routeId": "cmisc07mr00dk5idd1ou9nhzc",
"moleculeId": "c5d7s15k2vn2an752z26l4b2",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08476434B2;0623;1338447\",\"rsmi\":\"Cl[c:11]1[c:6](-[c:5]2[n:4][c:3]([NH:2][CH3:1])[n:25][cH:24][n:23]2)[cH:7][cH:8][cH:9][n:10]1.[OH:12][c:13]1[cH:14][c:15]([C:16](=[O:17])[OH:18])[c:19]([F:20])[cH:21][cH:22]1>CS(C)=O.O>[CH3:1][NH:2][c:3]1[n:4][c:5](-[c:6]2[cH:7][cH:8][cH:9][n:10][c:11]2[O:12][c:13]2[cH:14][c:15]([C:16](=[O:17])[OH:18])[c:19]([F:20])[cH:21][cH:22]2)[n:23][cH:24][n:25]1\"}",
"molecule": {
"id": "c5d7s15k2vn2an752z26l4b2",
"inchikey": "NQFTZGIWNOGDOZ-UHFFFAOYSA-N",
"smiles": "CNc1ncnc(-c2cccnc2Oc2ccc(F)c(C(=O)O)c2)n1"
},
"children": [
{
"id": "cmisc07mr00dm5iddjvx9yx6p",
"routeId": "cmisc07mr00dk5idd1ou9nhzc",
"moleculeId": "pe2zji0n6uncnbvbhkaqaap7",
"parentId": "cmisc07mr00dl5iddf0bp9oan",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08476434B2;0648;1338453\",\"rsmi\":\"Cl[c:3]1[n:4][cH:5][n:6][c:7](-[c:8]2[cH:9][cH:10][cH:11][n:12][c:13]2[Cl:14])[n:15]1.[CH3:1][NH2:2]>C1CCOC1.CC(C)=O.ClCCl>[CH3:1][NH:2][c:3]1[n:4][cH:5][n:6][c:7](-[c:8]2[cH:9][cH:10][cH:11][n:12][c:13]2[Cl:14])[n:15]1\"}",
"molecule": {
"id": "pe2zji0n6uncnbvbhkaqaap7",
"inchikey": "ZVTBBMFSMMATRQ-UHFFFAOYSA-N",
"smiles": "CNc1ncnc(-c2cccnc2Cl)n1"
},
"children": [
{
"id": "cmisc07ms00do5idd39rq938z",
"routeId": "cmisc07mr00dk5idd1ou9nhzc",
"moleculeId": "iw8ufzc5gejsbk91qcweo557",
"parentId": "cmisc07mr00dm5iddjvx9yx6p",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "iw8ufzc5gejsbk91qcweo557",
"inchikey": "BAVYZALUXZFZLV-UHFFFAOYSA-N",
"smiles": "CN"
},
"children": []
},
{
"id": "cmisc07ms00dp5idd08n3sf6w",
"routeId": "cmisc07mr00dk5idd1ou9nhzc",
"moleculeId": "e3529q1sys6agq1obs72662r",
"parentId": "cmisc07mr00dm5iddjvx9yx6p",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "e3529q1sys6agq1obs72662r",
"inchikey": "MUGDIPKCHUHAQQ-UHFFFAOYSA-N",
"smiles": "Clc1ncnc(-c2cccnc2Cl)n1"
},
"children": []
}
]
},
{
"id": "cmisc07ms00dn5iddr9a0dlz4",
"routeId": "cmisc07mr00dk5idd1ou9nhzc",
"moleculeId": "rpi5qw1ihd8r5z5yjwn2shcc",
"parentId": "cmisc07mr00dl5iddf0bp9oan",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08476434B2;0588;1338434\",\"rsmi\":\"C[O:10][c:9]1[cH:8][cH:7][c:5]([F:6])[c:4]([C:2](=[O:1])[OH:3])[cH:11]1>Br.CC(=O)O>[O:1]=[C:2]([OH:3])[c:4]1[c:5]([F:6])[cH:7][cH:8][c:9]([OH:10])[cH:11]1\"}",
"molecule": {
"id": "rpi5qw1ihd8r5z5yjwn2shcc",
"inchikey": "CZNFABVUVHWEJF-UHFFFAOYSA-N",
"smiles": "O=C(O)c1cc(O)ccc1F"
},
"children": [
{
"id": "cmisc07ms00dq5iddgxz5p01x",
"routeId": "cmisc07mr00dk5idd1ou9nhzc",
"moleculeId": "wu4l4hdl038f4oapwhgosvx6",
"parentId": "cmisc07ms00dn5iddr9a0dlz4",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "wu4l4hdl038f4oapwhgosvx6",
"inchikey": "REDSLTKMNCCQBC-UHFFFAOYSA-N",
"smiles": "COc1ccc(F)c(C(=O)O)c1"
},
"children": []
}
]
}
]
}
}