Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COCOc1ccccc1-c1cc(-c2ccccc2C(=O)OC)c(C#N)c(N)n1
InChiKey
MLCXPXSANHTMRH-UHFFFAOYSA-N
Route Content Hash
f0a938ad75314daaa3718262758287c7f1ad8482c1159d1cc67671ad5f2747d2
Route Signature
49349ebfa295afc15cb2593330f6ffe18e3858747ecda6b31ad1cb690f125e38
Synthesis route with 2 steps
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Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzpu008w19ddwsjsdwtx",
"signature": "49349ebfa295afc15cb2593330f6ffe18e3858747ecda6b31ad1cb690f125e38",
"contentHash": "f0a938ad75314daaa3718262758287c7f1ad8482c1159d1cc67671ad5f2747d2",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0cq5005ha8ddw3pt7h60",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-07278",
"moleculeId": "ph94dcb6lqa401txgo46mg9s",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "ph94dcb6lqa401txgo46mg9s",
"inchikey": "MLCXPXSANHTMRH-UHFFFAOYSA-N",
"smiles": "COCOc1ccccc1-c1cc(-c2ccccc2C(=O)OC)c(C#N)c(N)n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisbzzpv008x19ddsywb61e3",
"routeId": "cmisbzzpu008w19ddwsjsdwtx",
"moleculeId": "ph94dcb6lqa401txgo46mg9s",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090156646A1;0614;724547\",\"rsmi\":\"O=[C:7]([c:6]1[c:5]([O:4][CH2:3][O:2][CH3:1])[cH:29][cH:28][cH:27][cH:26]1)[CH3:8].O=[CH:9][c:10]1[c:11]([C:12](=[O:13])[O:14][CH3:15])[cH:16][cH:17][cH:18][cH:19]1.[CH2:20]([C:21]#[N:22])[C:23]#[N:24].[NH3:25]>CC(=O)O.Cc1ccccc1>[CH3:1][O:2][CH2:3][O:4][c:5]1[c:6](-[c:7]2[cH:8][c:9](-[c:10]3[c:11]([C:12](=[O:13])[O:14][CH3:15])[cH:16][cH:17][cH:18][cH:19]3)[c:20]([C:21]#[N:22])[c:23]([NH2:24])[n:25]2)[cH:26][cH:27][cH:28][cH:29]1\"}",
"molecule": {
"id": "ph94dcb6lqa401txgo46mg9s",
"inchikey": "MLCXPXSANHTMRH-UHFFFAOYSA-N",
"smiles": "COCOc1ccccc1-c1cc(-c2ccccc2C(=O)OC)c(C#N)c(N)n1"
},
"children": [
{
"id": "cmisbzzpv008y19ddx7u38g3a",
"routeId": "cmisbzzpu008w19ddwsjsdwtx",
"moleculeId": "r98y20dy3maovycnbk7lvuw9",
"parentId": "cmisbzzpv008x19ddsywb61e3",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "r98y20dy3maovycnbk7lvuw9",
"inchikey": "YRMODRRGEUGHTF-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccccc1C=O"
},
"children": []
},
{
"id": "cmisbzzpv008z19dd4ibqy6cg",
"routeId": "cmisbzzpu008w19ddwsjsdwtx",
"moleculeId": "igjk4imyzvqybhde3v7avkys",
"parentId": "cmisbzzpv008x19ddsywb61e3",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090156646A1;0553;724544\",\"rsmi\":\"Cl[CH2:3][O:2][CH3:1].[OH:4][c:5]1[c:6]([C:7]([CH3:8])=[O:9])[cH:10][cH:11][cH:12][cH:13]1>C1CCOC1.O=C(O)O.[HH].[Na+].[Na+]>[CH3:1][O:2][CH2:3][O:4][c:5]1[c:6]([C:7]([CH3:8])=[O:9])[cH:10][cH:11][cH:12][cH:13]1\"}",
"molecule": {
"id": "igjk4imyzvqybhde3v7avkys",
"inchikey": "VEAMKXDYEKNHCF-UHFFFAOYSA-N",
"smiles": "COCOc1ccccc1C(C)=O"
},
"children": [
{
"id": "cmisbzzpv009219ddrl9dis9n",
"routeId": "cmisbzzpu008w19ddwsjsdwtx",
"moleculeId": "kmuaeyzou13xrvpm1ehoqb7w",
"parentId": "cmisbzzpv008z19dd4ibqy6cg",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "kmuaeyzou13xrvpm1ehoqb7w",
"inchikey": "JECYUBVRTQDVAT-UHFFFAOYSA-N",
"smiles": "CC(=O)c1ccccc1O"
},
"children": []
},
{
"id": "cmisbzzpw009319ddtwn5ya97",
"routeId": "cmisbzzpu008w19ddwsjsdwtx",
"moleculeId": "y4jy7z9mxpps4g7s3hzy3y7c",
"parentId": "cmisbzzpv008z19dd4ibqy6cg",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "y4jy7z9mxpps4g7s3hzy3y7c",
"inchikey": "XJUZRXYOEPSWMB-UHFFFAOYSA-N",
"smiles": "COCCl"
},
"children": []
}
]
},
{
"id": "cmisbzzpv009019ddbn5hd56d",
"routeId": "cmisbzzpu008w19ddwsjsdwtx",
"moleculeId": "f8e2zb4tye7yqtxjpdjfu06c",
"parentId": "cmisbzzpv008x19ddsywb61e3",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "f8e2zb4tye7yqtxjpdjfu06c",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"children": []
},
{
"id": "cmisbzzpv009119ddl8vul3ma",
"routeId": "cmisbzzpu008w19ddwsjsdwtx",
"moleculeId": "v3iajkcudji0nso5ntjtykp2",
"parentId": "cmisbzzpv008x19ddsywb61e3",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "v3iajkcudji0nso5ntjtykp2",
"inchikey": "CUONGYYJJVDODC-UHFFFAOYSA-N",
"smiles": "N#CCC#N"
},
"children": []
}
]
}
}