Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1ccc2c(N3CCC[C@H](CNC(=O)O[C@@H]4CCOC4)C3)nc(-c3ccccc3O)nc2c1
InChiKey
BHDLJXHUIHHDBS-RTBURBONSA-N
Route Content Hash
f2b2b92b03475b735391bcd765c612fdd0113043491b7105f88b41a357c3497e
Route Signature
750f069f7725dc64aced4776b217ad6c6c06762acb776f261f24ff6a6bea8a01
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": "cmisc07jo00445iddkpz8ewnq",
"signature": "750f069f7725dc64aced4776b217ad6c6c06762acb776f261f24ff6a6bea8a01",
"contentHash": "f2b2b92b03475b735391bcd765c612fdd0113043491b7105f88b41a357c3497e",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisc07jo00435iddgrkh2xqq",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-03828",
"moleculeId": "bizzmj6zj6hb301bai3bljni",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "bizzmj6zj6hb301bai3bljni",
"inchikey": "BHDLJXHUIHHDBS-RTBURBONSA-N",
"smiles": "Cc1ccc2c(N3CCC[C@H](CNC(=O)O[C@@H]4CCOC4)C3)nc(-c3ccccc3O)nc2c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07jp00455idduev3tka8",
"routeId": "cmisc07jo00445iddkpz8ewnq",
"moleculeId": "bizzmj6zj6hb301bai3bljni",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08283354B2;0909;1237043\",\"rsmi\":\"Cl[C:26](=[O:27])[O:28][C@@H:29]1[CH2:30][CH2:31][O:32][CH2:33]1.[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][CH2:22][C@H:23]([CH2:24][NH2:25])[CH2:34]1>CCN(CC)CC>[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][CH2:22][C@H:23]([CH2:24][NH:25][C:26](=[O:27])[O:28][C@@H:29]2[CH2:30][CH2:31][O:32][CH2:33]2)[CH2:34]1\"}",
"molecule": {
"id": "bizzmj6zj6hb301bai3bljni",
"inchikey": "BHDLJXHUIHHDBS-RTBURBONSA-N",
"smiles": "Cc1ccc2c(N3CCC[C@H](CNC(=O)O[C@@H]4CCOC4)C3)nc(-c3ccccc3O)nc2c1"
},
"children": [
{
"id": "cmisc07jp00465iddgnhyx1zr",
"routeId": "cmisc07jo00445iddkpz8ewnq",
"moleculeId": "yxb04ok1jsci2asrnyfo8wpd",
"parentId": "cmisc07jp00455idduev3tka8",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08283354B2;0904;1237042\",\"rsmi\":\"O=C(OCc1ccccc1)[NH:25][CH2:24][C@H:23]1[CH2:22][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)[CH2:26]1>CCO.[Pd]>[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][CH2:22][C@H:23]([CH2:24][NH2:25])[CH2:26]1\"}",
"molecule": {
"id": "yxb04ok1jsci2asrnyfo8wpd",
"inchikey": "WEHAOLPBIVVVOS-OAHLLOKOSA-N",
"smiles": "Cc1ccc2c(N3CCC[C@H](CN)C3)nc(-c3ccccc3O)nc2c1"
},
"children": [
{
"id": "cmisc07jq00485idd8zl10hgx",
"routeId": "cmisc07jo00445iddkpz8ewnq",
"moleculeId": "g64c09u7i8vgddxhhblfyrdd",
"parentId": "cmisc07jp00465iddgnhyx1zr",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "g64c09u7i8vgddxhhblfyrdd",
"inchikey": "RJPWNYAGCDFCHB-JOCHJYFZSA-N",
"smiles": "Cc1ccc2c(N3CCC[C@H](CNC(=O)OCc4ccccc4)C3)nc(-c3ccccc3O)nc2c1"
},
"children": []
}
]
},
{
"id": "cmisc07jp00475iddtwso81gu",
"routeId": "cmisc07jo00445iddkpz8ewnq",
"moleculeId": "cq2f5g24ylbu49vmefap3g98",
"parentId": "cmisc07jp00455idduev3tka8",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08283354B2;0664;1236990\",\"rsmi\":\"Cl[C:2](=[O:1])[Cl:3].[OH:4][C@@H:5]1[CH2:6][CH2:7][O:8][CH2:9]1>Cc1ccccc1.ClCCl>[O:1]=[C:2]([Cl:3])[O:4][C@@H:5]1[CH2:6][CH2:7][O:8][CH2:9]1\"}",
"molecule": {
"id": "cq2f5g24ylbu49vmefap3g98",
"inchikey": "BULSKJQNVXVGHX-SCSAIBSYSA-N",
"smiles": "O=C(Cl)O[C@@H]1CCOC1"
},
"children": [
{
"id": "cmisc07jq00495iddeblfl557",
"routeId": "cmisc07jo00445iddkpz8ewnq",
"moleculeId": "e70csljq07rzuryjsb95sjyk",
"parentId": "cmisc07jp00475iddtwso81gu",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "e70csljq07rzuryjsb95sjyk",
"inchikey": "YGYAWVDWMABLBF-UHFFFAOYSA-N",
"smiles": "O=C(Cl)Cl"
},
"children": []
},
{
"id": "cmisc07jq004a5iddboe7d94h",
"routeId": "cmisc07jo00445iddkpz8ewnq",
"moleculeId": "h5kzvvujpdxt44bx8qkwra0n",
"parentId": "cmisc07jp00475iddtwso81gu",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "h5kzvvujpdxt44bx8qkwra0n",
"inchikey": "XDPCNPCKDGQBAN-SCSAIBSYSA-N",
"smiles": "O[C@@H]1CCOC1"
},
"children": []
}
]
}
]
}
}