Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1ccc2c(N3CC[C@@H](NC(=O)OCC(C)(C)C)C3)nc(-c3ccccc3O)nc2c1
InChiKey
FTSRYRMGRKJMTM-QGZVFWFLSA-N
Route Content Hash
c91d62e44feb8cab0c108410af20f67a16ce684f3d0adaec03a0e5ed61a0b4ec
Route Signature
029e6770a18841ef495d10fba35a6b5a263bfc58c37ca888ff4c2e194ac722f0
Synthesis route with 2 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc09yp00bj7qddg9gpmpdr",
"signature": "029e6770a18841ef495d10fba35a6b5a263bfc58c37ca888ff4c2e194ac722f0",
"contentHash": "c91d62e44feb8cab0c108410af20f67a16ce684f3d0adaec03a0e5ed61a0b4ec",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc09yp00bi7qddy0j7j5ff",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-08744",
"moleculeId": "r0nxtjp82de9p307gvgmd5k1",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "r0nxtjp82de9p307gvgmd5k1",
"inchikey": "FTSRYRMGRKJMTM-QGZVFWFLSA-N",
"smiles": "Cc1ccc2c(N3CC[C@@H](NC(=O)OCC(C)(C)C)C3)nc(-c3ccccc3O)nc2c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc09yq00bk7qddlsaavvqh",
"routeId": "cmisc09yp00bj7qddg9gpmpdr",
"moleculeId": "r0nxtjp82de9p307gvgmd5k1",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080221137A1;0398;610018\",\"rsmi\":\"Cl[C:24](=[O:25])[O:26][CH2:27][C:28]([CH3:29])([CH3:30])[CH3:31].[CH3:1][c:2]1[cH:3][cH:4][c:5]2[c:6]([cH:7]1)[n:8][c:9](-[c:10]1[c:11]([OH:12])[cH:13][cH:14][cH:15][cH:16]1)[n:17][c:18]2[N:19]1[CH2:20][CH2:21][C@@H:22]([NH2:23])[CH2:32]1>C1CCOC1.CCN(CC)CC.O=C(O)Cl>[CH3:1][c:2]1[cH:3][cH:4][c:5]2[c:6]([cH:7]1)[n:8][c:9](-[c:10]1[c:11]([OH:12])[cH:13][cH:14][cH:15][cH:16]1)[n:17][c:18]2[N:19]1[CH2:20][CH2:21][C@@H:22]([NH:23][C:24](=[O:25])[O:26][CH2:27][C:28]([CH3:29])([CH3:30])[CH3:31])[CH2:32]1\"}",
"molecule": {
"id": "r0nxtjp82de9p307gvgmd5k1",
"inchikey": "FTSRYRMGRKJMTM-QGZVFWFLSA-N",
"smiles": "Cc1ccc2c(N3CC[C@@H](NC(=O)OCC(C)(C)C)C3)nc(-c3ccccc3O)nc2c1"
},
"children": [
{
"id": "cmisc09yq00bl7qddalpwre8o",
"routeId": "cmisc09yp00bj7qddg9gpmpdr",
"moleculeId": "b8cbxnkomxnhx2tp2hdcu14q",
"parentId": "cmisc09yq00bk7qddlsaavvqh",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "b8cbxnkomxnhx2tp2hdcu14q",
"inchikey": "JUUBFHLPTCPVBO-UHFFFAOYSA-N",
"smiles": "CC(C)(C)COC(=O)Cl"
},
"children": []
},
{
"id": "cmisc09yq00bm7qddnqo5hwfz",
"routeId": "cmisc09yp00bj7qddg9gpmpdr",
"moleculeId": "ekqrvfjo9i1bkz11wveuthnp",
"parentId": "cmisc09yq00bk7qddlsaavvqh",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080221137A1;0346;610002\",\"rsmi\":\"CC(C)(C)OC(=O)[NH:23][C@@H:22]1[CH2:21][CH2:20][N:19]([c:18]2[c:5]3[cH:4][cH:3][c:2]([CH3:1])[cH:7][c:6]3[n:8][c:9](-[c:10]3[c:11]([OH:12])[cH:13][cH:14][cH:15][cH:16]3)[n:17]2)[CH2:24]1>ClCCl.O=C(O)C(F)(F)F>[CH3:1][c:2]1[cH:3][cH:4][c:5]2[c:6]([cH:7]1)[n:8][c:9](-[c:10]1[c:11]([OH:12])[cH:13][cH:14][cH:15][cH:16]1)[n:17][c:18]2[N:19]1[CH2:20][CH2:21][C@@H:22]([NH2:23])[CH2:24]1\"}",
"molecule": {
"id": "ekqrvfjo9i1bkz11wveuthnp",
"inchikey": "HKDMUKMZLPWEEV-CYBMUJFWSA-N",
"smiles": "Cc1ccc2c(N3CC[C@@H](N)C3)nc(-c3ccccc3O)nc2c1"
},
"children": [
{
"id": "cmisc09yq00bn7qdd9m2ovqb3",
"routeId": "cmisc09yp00bj7qddg9gpmpdr",
"moleculeId": "y2rvh3djjirxzf5w2r1qg079",
"parentId": "cmisc09yq00bm7qddnqo5hwfz",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "y2rvh3djjirxzf5w2r1qg079",
"inchikey": "OZIGFTPWHPIHTR-MRXNPFEDSA-N",
"smiles": "Cc1ccc2c(N3CC[C@@H](NC(=O)OC(C)(C)C)C3)nc(-c3ccccc3O)nc2c1"
},
"children": []
}
]
}
]
}
}