Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCN(CC)CCNC(=O)c1cc(C)[nH]c1C=C1C(=O)Nc2cccc(-c3ccccc3F)c21
InChiKey
HAKKNBXVBAEQBF-UHFFFAOYSA-N
Route Content Hash
1a96968a46a2987ce38e0f9fa2ad0666e7375674a43317430305ce0171b36c08
Route Signature
e866b7791f3fe57fd6ad09e943b22e6d214417cab39e1f77469b83436045f367
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": "cmisc07jz004w5iddgj89on7z",
"signature": "e866b7791f3fe57fd6ad09e943b22e6d214417cab39e1f77469b83436045f367",
"contentHash": "1a96968a46a2987ce38e0f9fa2ad0666e7375674a43317430305ce0171b36c08",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisc07jz004v5iddh79ie8zq",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-07346",
"moleculeId": "zf9c6q4fqrxg7ayn144m8qgm",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "zf9c6q4fqrxg7ayn144m8qgm",
"inchikey": "HAKKNBXVBAEQBF-UHFFFAOYSA-N",
"smiles": "CCN(CC)CCNC(=O)c1cc(C)[nH]c1C=C1C(=O)Nc2cccc(-c3ccccc3F)c21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07k0004x5idd58x27v06",
"routeId": "cmisc07jz004w5iddgj89on7z",
"moleculeId": "zf9c6q4fqrxg7ayn144m8qgm",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06861418B2;01033;675649\",\"rsmi\":\"O=[CH:13][c:12]1[c:11]([C:9]([NH:8][CH2:7][CH2:6][N:3]([CH2:2][CH3:1])[CH2:4][CH3:5])=[O:10])[cH:34][c:32]([CH3:33])[nH:31]1.[CH2:14]1[C:15](=[O:16])[NH:17][c:18]2[cH:19][cH:20][cH:21][c:22](-[c:23]3[c:24]([F:25])[cH:26][cH:27][cH:28][cH:29]3)[c:30]21>C1CCNCC1.CCO>[CH3:1][CH2:2][N:3]([CH2:4][CH3:5])[CH2:6][CH2:7][NH:8][C:9](=[O:10])[c:11]1[c:12]([CH:13]=[C:14]2[C:15](=[O:16])[NH:17][c:18]3[cH:19][cH:20][cH:21][c:22](-[c:23]4[c:24]([F:25])[cH:26][cH:27][cH:28][cH:29]4)[c:30]32)[nH:31][c:32]([CH3:33])[cH:34]1\"}",
"molecule": {
"id": "zf9c6q4fqrxg7ayn144m8qgm",
"inchikey": "HAKKNBXVBAEQBF-UHFFFAOYSA-N",
"smiles": "CCN(CC)CCNC(=O)c1cc(C)[nH]c1C=C1C(=O)Nc2cccc(-c3ccccc3F)c21"
},
"children": [
{
"id": "cmisc07k0004y5iddwkd0c17i",
"routeId": "cmisc07jz004w5iddgj89on7z",
"moleculeId": "h936kqq2ix7cq9ozkfeen7eb",
"parentId": "cmisc07k0004x5idd58x27v06",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06861418B2;00541;675563\",\"rsmi\":\"O[C:9](=[O:10])[c:11]1[c:12]([CH:13]=[O:14])[nH:15][c:16]([CH3:17])[cH:18]1.[CH3:1][CH2:2][N:3]([CH2:4][CH3:5])[CH2:6][CH2:7][NH2:8]>>[CH3:1][CH2:2][N:3]([CH2:4][CH3:5])[CH2:6][CH2:7][NH:8][C:9](=[O:10])[c:11]1[c:12]([CH:13]=[O:14])[nH:15][c:16]([CH3:17])[cH:18]1\"}",
"molecule": {
"id": "h936kqq2ix7cq9ozkfeen7eb",
"inchikey": "QOEOLJLBRBTFNV-UHFFFAOYSA-N",
"smiles": "CCN(CC)CCNC(=O)c1cc(C)[nH]c1C=O"
},
"children": [
{
"id": "cmisc07k000505idd4aefmgcd",
"routeId": "cmisc07jz004w5iddgj89on7z",
"moleculeId": "p6nx3fr3a8clrdtfkviiynau",
"parentId": "cmisc07k0004y5iddwkd0c17i",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "p6nx3fr3a8clrdtfkviiynau",
"inchikey": "UDGSVBYJWHOHNN-UHFFFAOYSA-N",
"smiles": "CCN(CC)CCN"
},
"children": []
},
{
"id": "cmisc07k000515idd9yx54uz4",
"routeId": "cmisc07jz004w5iddgj89on7z",
"moleculeId": "vze8ce8pwntwn9umhst0heq5",
"parentId": "cmisc07k0004y5iddwkd0c17i",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "vze8ce8pwntwn9umhst0heq5",
"inchikey": "JEUYKFMMPUCIIO-UHFFFAOYSA-N",
"smiles": "Cc1cc(C(=O)O)c(C=O)[nH]1"
},
"children": []
}
]
},
{
"id": "cmisc07k0004z5iddekipoejb",
"routeId": "cmisc07jz004w5iddgj89on7z",
"moleculeId": "mzop13m7wi86qug7ec5h2qj6",
"parentId": "cmisc07k0004x5idd58x27v06",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06861418B2;00382;675526\",\"rsmi\":\"CC[OH:1].[cH:2]1[cH:3][c:4]2[c:5](-[c:6]3[c:7]([F:8])[cH:9][cH:10][cH:11][cH:12]3)[cH:13][cH:14][cH:15][c:16]2[nH:17]1>CC(=O)O.CC(=O)O.CC(C)(C)O.Br.Br.Br.[Zn].c1ccncc1.c1ccncc1.c1ccncc1>[O:1]=[C:2]1[CH2:3][c:4]2[c:5](-[c:6]3[c:7]([F:8])[cH:9][cH:10][cH:11][cH:12]3)[cH:13][cH:14][cH:15][c:16]2[NH:17]1\"}",
"molecule": {
"id": "mzop13m7wi86qug7ec5h2qj6",
"inchikey": "UYLGBZAYZVYXOQ-UHFFFAOYSA-N",
"smiles": "O=C1Cc2c(cccc2-c2ccccc2F)N1"
},
"children": [
{
"id": "cmisc07k100525iddqzii0rjy",
"routeId": "cmisc07jz004w5iddgj89on7z",
"moleculeId": "i509yw5f6p415a6f7h630qex",
"parentId": "cmisc07k0004z5iddekipoejb",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "i509yw5f6p415a6f7h630qex",
"inchikey": "LFQSCWFLJHTTHZ-UHFFFAOYSA-N",
"smiles": "CCO"
},
"children": []
},
{
"id": "cmisc07k100535iddwq0r86dd",
"routeId": "cmisc07jz004w5iddgj89on7z",
"moleculeId": "ii18g6g6jh2hy5axfgv1uk4v",
"parentId": "cmisc07k0004z5iddekipoejb",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ii18g6g6jh2hy5axfgv1uk4v",
"inchikey": "VSUXPVZWQUEMTE-UHFFFAOYSA-N",
"smiles": "Fc1ccccc1-c1cccc2[nH]ccc12"
},
"children": []
}
]
}
]
}
}