Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cc(-c2ccn(CC(C)(C)N3C(=O)c4ccccc4C3=O)n2)ccc1C#N
InChiKey
SGRYKUZIFCOETI-UHFFFAOYSA-N
Route Content Hash
e49b732f45c0f424fbf3f5327cbbe11ccf700f9f70e8ea9fafe34478690d1c3e
Route Signature
75dfa5165a517c2aaef4883ee00603e7e74f5e1e904cb5276a0bd42b68599ec4
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": "cmisc09ym00b37qddtn1vhc6b",
"signature": "75dfa5165a517c2aaef4883ee00603e7e74f5e1e904cb5276a0bd42b68599ec4",
"contentHash": "e49b732f45c0f424fbf3f5327cbbe11ccf700f9f70e8ea9fafe34478690d1c3e",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc09ym00b27qddt5kd2pgq",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-08806",
"moleculeId": "d6s5n3ry5g9ocjepmai5nlzr",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "d6s5n3ry5g9ocjepmai5nlzr",
"inchikey": "SGRYKUZIFCOETI-UHFFFAOYSA-N",
"smiles": "Cc1cc(-c2ccn(CC(C)(C)N3C(=O)c4ccccc4C3=O)n2)ccc1C#N"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc09ym00b47qdd7sfshzwk",
"routeId": "cmisc09ym00b37qddtn1vhc6b",
"moleculeId": "d6s5n3ry5g9ocjepmai5nlzr",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120225867A1;0374;1266235\",\"rsmi\":\"O[CH2:12][C:13]([CH3:14])([CH3:15])[N:16]1[C:17](=[O:18])[c:19]2[cH:20][cH:21][cH:22][cH:23][c:24]2[C:25]1=[O:26].[CH3:1][c:2]1[c:3]([C:4]#[N:5])[cH:6][cH:7][c:8](-[c:9]2[n:10][nH:11][cH:27][cH:28]2)[cH:29]1>C1CCOC1.CC(C)OC(=O)/N=N/C(=O)OC(C)C.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][c:2]1[c:3]([C:4]#[N:5])[cH:6][cH:7][c:8](-[c:9]2[n:10][n:11]([CH2:12][C:13]([CH3:14])([CH3:15])[N:16]3[C:17](=[O:18])[c:19]4[cH:20][cH:21][cH:22][cH:23][c:24]4[C:25]3=[O:26])[cH:27][cH:28]2)[cH:29]1\"}",
"molecule": {
"id": "d6s5n3ry5g9ocjepmai5nlzr",
"inchikey": "SGRYKUZIFCOETI-UHFFFAOYSA-N",
"smiles": "Cc1cc(-c2ccn(CC(C)(C)N3C(=O)c4ccccc4C3=O)n2)ccc1C#N"
},
"children": [
{
"id": "cmisc09ym00b57qdd4sv5bmzw",
"routeId": "cmisc09ym00b37qddtn1vhc6b",
"moleculeId": "f0g3zi3q93osj59pvp12btsl",
"parentId": "cmisc09ym00b47qdd7sfshzwk",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120225867A1;0372;1266234\",\"rsmi\":\"O1[C:7](=[O:8])[c:9]2[cH:10][cH:11][cH:12][cH:13][c:14]2[C:15]1=[O:16].[CH3:1][C:2]([CH3:3])([CH2:4][OH:5])[NH2:6]>>[CH3:1][C:2]([CH3:3])([CH2:4][OH:5])[N:6]1[C:7](=[O:8])[c:9]2[cH:10][cH:11][cH:12][cH:13][c:14]2[C:15]1=[O:16]\"}",
"molecule": {
"id": "f0g3zi3q93osj59pvp12btsl",
"inchikey": "BVOZNWIHPNVREJ-UHFFFAOYSA-N",
"smiles": "CC(C)(CO)N1C(=O)c2ccccc2C1=O"
},
"children": [
{
"id": "cmisc09yn00b77qddt2qrxzou",
"routeId": "cmisc09ym00b37qddtn1vhc6b",
"moleculeId": "o7xv62ckbsj2jxgleh27gzks",
"parentId": "cmisc09ym00b57qdd4sv5bmzw",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "o7xv62ckbsj2jxgleh27gzks",
"inchikey": "CBTVGIZVANVGBH-UHFFFAOYSA-N",
"smiles": "CC(C)(N)CO"
},
"children": []
},
{
"id": "cmisc09yn00b87qddxhvs75kb",
"routeId": "cmisc09ym00b37qddtn1vhc6b",
"moleculeId": "loff1sqqtn9wtm6vp2lsb0k8",
"parentId": "cmisc09ym00b57qdd4sv5bmzw",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "loff1sqqtn9wtm6vp2lsb0k8",
"inchikey": "LGRFSURHDFAFJT-UHFFFAOYSA-N",
"smiles": "O=C1OC(=O)c2ccccc21"
},
"children": []
}
]
},
{
"id": "cmisc09yn00b67qdd1eexjxgj",
"routeId": "cmisc09ym00b37qddtn1vhc6b",
"moleculeId": "nuzd3fqmjia5khxd0hgg0y10",
"parentId": "cmisc09ym00b47qdd7sfshzwk",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "nuzd3fqmjia5khxd0hgg0y10",
"inchikey": "PRGNMBBYZYJVCT-UHFFFAOYSA-N",
"smiles": "Cc1cc(-c2cc[nH]n2)ccc1C#N"
},
"children": []
}
]
}
}