Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC(=O)c1cnc(N2CCN(c3nnc(Oc4ccccc4)c(C)c3C)C[C@H]2C)cn1
InChiKey
WQIMIROLWDYIRP-OAHLLOKOSA-N
Route Content Hash
173cca99012af3b4bd39bae6dbfbba5f24cda2436608b5d2e2f1c002d0edd46c
Route Signature
255121a048c5922c6994576f3e8567ae093ff7961a83be92f8fdddcacadaa14d
Synthesis route with 3 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0a5l00zo7qddd085zrkq",
"signature": "255121a048c5922c6994576f3e8567ae093ff7961a83be92f8fdddcacadaa14d",
"contentHash": "173cca99012af3b4bd39bae6dbfbba5f24cda2436608b5d2e2f1c002d0edd46c",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0a5k00zn7qddwsno11k0",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-09918",
"moleculeId": "xbaco0c6vum95m3johaki4e5",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "xbaco0c6vum95m3johaki4e5",
"inchikey": "WQIMIROLWDYIRP-OAHLLOKOSA-N",
"smiles": "COC(=O)c1cnc(N2CCN(c3nnc(Oc4ccccc4)c(C)c3C)C[C@H]2C)cn1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a5l00zp7qddrxa8b0h1",
"routeId": "cmisc0a5l00zo7qddd085zrkq",
"moleculeId": "xbaco0c6vum95m3johaki4e5",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120289507A1;0215;1298192\",\"rsmi\":\"Cl[c:18]1[c:16]([CH3:17])[c:14]([CH3:15])[c:13]([N:12]2[CH2:11][CH2:10][N:9]([c:8]3[n:7][cH:6][c:5]([C:3]([O:2][CH3:1])=[O:4])[n:32][cH:31]3)[C@H:29]([CH3:30])[CH2:28]2)[n:27][n:26]1.[OH:19][c:20]1[cH:21][cH:22][cH:23][cH:24][cH:25]1>CC(=O)O.CC(=O)O.CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1.Cc1ccccc1.O=P(O)(O)O.[K+].[K+].[K+].[Pd+2]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][n:7][c:8]([N:9]2[CH2:10][CH2:11][N:12]([c:13]3[c:14]([CH3:15])[c:16]([CH3:17])[c:18]([O:19][c:20]4[cH:21][cH:22][cH:23][cH:24][cH:25]4)[n:26][n:27]3)[CH2:28][C@H:29]2[CH3:30])[cH:31][n:32]1\"}",
"molecule": {
"id": "xbaco0c6vum95m3johaki4e5",
"inchikey": "WQIMIROLWDYIRP-OAHLLOKOSA-N",
"smiles": "COC(=O)c1cnc(N2CCN(c3nnc(Oc4ccccc4)c(C)c3C)C[C@H]2C)cn1"
},
"children": [
{
"id": "cmisc0a5m00zq7qdde0vf75gf",
"routeId": "cmisc0a5l00zo7qddd085zrkq",
"moleculeId": "ba1yr4naq63zuy23vdi9ofpy",
"parentId": "cmisc0a5l00zp7qddrxa8b0h1",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120289507A1;0528;1298240\",\"rsmi\":\"Cl[c:8]1[n:7][cH:6][c:5]([C:3]([O:2][CH3:1])=[O:4])[n:26][cH:25]1.[NH:9]1[CH2:10][CH2:11][N:12]([c:13]2[c:14]([CH3:15])[c:16]([CH3:17])[c:18]([Cl:19])[n:20][n:21]2)[CH2:22][C@H:23]1[CH3:24]>C1COCCO1.CCN(CC)CC>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][n:7][c:8]([N:9]2[CH2:10][CH2:11][N:12]([c:13]3[c:14]([CH3:15])[c:16]([CH3:17])[c:18]([Cl:19])[n:20][n:21]3)[CH2:22][C@H:23]2[CH3:24])[cH:25][n:26]1\"}",
"molecule": {
"id": "ba1yr4naq63zuy23vdi9ofpy",
"inchikey": "DDNVIFMIDNVROU-SNVBAGLBSA-N",
"smiles": "COC(=O)c1cnc(N2CCN(c3nnc(Cl)c(C)c3C)C[C@H]2C)cn1"
},
"children": [
{
"id": "cmisc0a5m00zs7qddtwqx92q9",
"routeId": "cmisc0a5l00zo7qddd085zrkq",
"moleculeId": "ahw9bojd06qjd0hgwim7g43o",
"parentId": "cmisc0a5m00zq7qdde0vf75gf",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ahw9bojd06qjd0hgwim7g43o",
"inchikey": "CVVMLRFXZPKILB-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cnc(Cl)cn1"
},
"children": []
},
{
"id": "cmisc0a5m00zt7qdd64eey6za",
"routeId": "cmisc0a5l00zo7qddd085zrkq",
"moleculeId": "yyljbhb4h6xsyr8duutpui0w",
"parentId": "cmisc0a5m00zq7qdde0vf75gf",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120289507A1;0521;1298239\",\"rsmi\":\"Cl[c:7]1[n:6][n:5][c:3]([Cl:4])[c:2]([CH3:1])[c:15]1[CH3:16].[NH:8]1[CH2:9][CH2:10][NH:11][C@H:12]([CH3:13])[CH2:14]1>CN(C)C=O.O=C(O)O.[K+].[K+]>[CH3:1][c:2]1[c:3]([Cl:4])[n:5][n:6][c:7]([N:8]2[CH2:9][CH2:10][NH:11][C@H:12]([CH3:13])[CH2:14]2)[c:15]1[CH3:16]\"}",
"molecule": {
"id": "yyljbhb4h6xsyr8duutpui0w",
"inchikey": "REWSGTUSPKNTGE-SSDOTTSWSA-N",
"smiles": "Cc1c(Cl)nnc(N2CCN[C@H](C)C2)c1C"
},
"children": [
{
"id": "cmisc0a5m00zu7qdd3fn4kqtr",
"routeId": "cmisc0a5l00zo7qddd085zrkq",
"moleculeId": "ujqselo9p5dpc0m6ddrj5moe",
"parentId": "cmisc0a5m00zt7qdd64eey6za",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ujqselo9p5dpc0m6ddrj5moe",
"inchikey": "JOMNTHCQHJPVAZ-RXMQYKEDSA-N",
"smiles": "C[C@@H]1CNCCN1"
},
"children": []
},
{
"id": "cmisc0a5m00zv7qddvcg245rl",
"routeId": "cmisc0a5l00zo7qddd085zrkq",
"moleculeId": "xdkxxlonkba2hb0oi6ih4xv0",
"parentId": "cmisc0a5m00zt7qdd64eey6za",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "xdkxxlonkba2hb0oi6ih4xv0",
"inchikey": "RUVVGCRPPJVNMC-UHFFFAOYSA-N",
"smiles": "Cc1c(Cl)nnc(Cl)c1C"
},
"children": []
}
]
}
]
},
{
"id": "cmisc0a5m00zr7qddp8a2twdj",
"routeId": "cmisc0a5l00zo7qddd085zrkq",
"moleculeId": "v44tgtx4fve6vs2ebaf919h4",
"parentId": "cmisc0a5l00zp7qddrxa8b0h1",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "v44tgtx4fve6vs2ebaf919h4",
"inchikey": "ISWSIDIOOBJBQZ-UHFFFAOYSA-N",
"smiles": "Oc1ccccc1"
},
"children": []
}
]
}
}