Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1ccc(NS(=O)(=O)c2cccc(C#N)c2)c2[nH]cc(C#N)c12
InChiKey
LWGUASZLXHYWIV-UHFFFAOYSA-N
Route Content Hash
998607ab5c62625c2f1f7abee25e595460e47009b7af183a22166444e246011e
Route Signature
9fa195fa9ca2dc8b1b7f7e0f41e0de9eb39a27372ad04972c33c5318c9bbb380
Synthesis route with 4 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc007j022y19dd3l0m3y60",
"signature": "9fa195fa9ca2dc8b1b7f7e0f41e0de9eb39a27372ad04972c33c5318c9bbb380",
"contentHash": "998607ab5c62625c2f1f7abee25e595460e47009b7af183a22166444e246011e",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0d0v01a1a8ddzqslnfsz",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-04800",
"moleculeId": "fywn9vl6nn7brny924owokke",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "fywn9vl6nn7brny924owokke",
"inchikey": "LWGUASZLXHYWIV-UHFFFAOYSA-N",
"smiles": "Cc1ccc(NS(=O)(=O)c2cccc(C#N)c2)c2[nH]cc(C#N)c12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 3
},
"rootNode": {
"id": "cmisc007j022z19dd2iludj3m",
"routeId": "cmisc007j022y19dd3l0m3y60",
"moleculeId": "fywn9vl6nn7brny924owokke",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070037854A1;0060;431800\",\"rsmi\":\"Cl[S:12](=[O:13])(=[O:14])[c:15]1[cH:16][c:17]([C:18]#[N:19])[cH:20][cH:21][cH:22]1.[CH3:1][c:2]1[c:3]2[c:4]([C:5]#[N:6])[cH:7][nH:8][c:9]2[c:10]([NH2:11])[cH:23][cH:24]1>CCC(C)O.COC(C)=O.Cl.O.c1ccncc1>[CH3:1][c:2]1[c:3]2[c:4]([C:5]#[N:6])[cH:7][nH:8][c:9]2[c:10]([NH:11][S:12](=[O:13])(=[O:14])[c:15]2[cH:16][c:17]([C:18]#[N:19])[cH:20][cH:21][cH:22]2)[cH:23][cH:24]1\"}",
"molecule": {
"id": "fywn9vl6nn7brny924owokke",
"inchikey": "LWGUASZLXHYWIV-UHFFFAOYSA-N",
"smiles": "Cc1ccc(NS(=O)(=O)c2cccc(C#N)c2)c2[nH]cc(C#N)c12"
},
"children": [
{
"id": "cmisc007j023019ddyevk5t3u",
"routeId": "cmisc007j022y19dd3l0m3y60",
"moleculeId": "p4cpjhe219w0yad9meuwq9su",
"parentId": "cmisc007j022z19dd2iludj3m",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070037854A1;0053;431799\",\"rsmi\":\"O=[N+:11]([O-])[c:10]1[c:9]2[c:3]([c:2]([CH3:1])[cH:13][cH:12]1)[c:4]([C:5]#[N:6])[cH:7][nH:8]2>C.CCOC(C)=O.CO.COCCOC.O.[Pd]>[CH3:1][c:2]1[c:3]2[c:4]([C:5]#[N:6])[cH:7][nH:8][c:9]2[c:10]([NH2:11])[cH:12][cH:13]1\"}",
"molecule": {
"id": "p4cpjhe219w0yad9meuwq9su",
"inchikey": "SHVBJIBHAKCNMY-UHFFFAOYSA-N",
"smiles": "Cc1ccc(N)c2[nH]cc(C#N)c12"
},
"children": [
{
"id": "cmisc007k023219ddp4gvwpbk",
"routeId": "cmisc007j022y19dd3l0m3y60",
"moleculeId": "fce712pa705y045i191maue7",
"parentId": "cmisc007j023019ddyevk5t3u",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070037854A1;0071;431802\",\"rsmi\":\"O=[CH:5][c:4]1[c:3]2[c:2]([CH3:1])[cH:15][cH:14][c:10]([N+:11](=[O:12])[O-:13])[c:9]2[nH:8][cH:7]1.O[NH2:6]>CCN(CC)CC.CN(C)C=O.Cl.O=C(n1ccnc1)n1ccnc1.c1ccncc1>[CH3:1][c:2]1[c:3]2[c:4]([C:5]#[N:6])[cH:7][nH:8][c:9]2[c:10]([N+:11](=[O:12])[O-:13])[cH:14][cH:15]1\"}",
"molecule": {
"id": "fce712pa705y045i191maue7",
"inchikey": "XDNBPEYPQDBCIK-UHFFFAOYSA-N",
"smiles": "Cc1ccc([N+](=O)[O-])c2[nH]cc(C#N)c12"
},
"children": [
{
"id": "cmisc007k023319dd2ixfbwwg",
"routeId": "cmisc007j022y19dd3l0m3y60",
"moleculeId": "l7s3b69efjejl95ekkkcbzhi",
"parentId": "cmisc007k023219ddp4gvwpbk",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070037854A1;0068;431801\",\"rsmi\":\"CN(C)[CH:5]=[O:6].[CH3:1][c:2]1[c:3]2[cH:4][cH:7][nH:8][c:9]2[c:10]([N+:11](=[O:12])[O-:13])[cH:14][cH:15]1>O=P(Cl)(Cl)Cl.[Na+].O>[CH3:1][c:2]1[c:3]2[c:4]([CH:5]=[O:6])[cH:7][nH:8][c:9]2[c:10]([N+:11](=[O:12])[O-:13])[cH:14][cH:15]1\"}",
"molecule": {
"id": "l7s3b69efjejl95ekkkcbzhi",
"inchikey": "ILKYFKTXIFABKK-UHFFFAOYSA-N",
"smiles": "Cc1ccc([N+](=O)[O-])c2[nH]cc(C=O)c12"
},
"children": [
{
"id": "cmisc007k023519ddlur6wtxh",
"routeId": "cmisc007j022y19dd3l0m3y60",
"moleculeId": "hw2999rtnway9imoo75xramw",
"parentId": "cmisc007k023319dd2ixfbwwg",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "hw2999rtnway9imoo75xramw",
"inchikey": "ZMXDDKWLCZADIW-UHFFFAOYSA-N",
"smiles": "CN(C)C=O"
},
"children": []
},
{
"id": "cmisc007k023619ddwge0l2ox",
"routeId": "cmisc007j022y19dd3l0m3y60",
"moleculeId": "y5gqyp8jzx7skjyoywixjhj2",
"parentId": "cmisc007k023319dd2ixfbwwg",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "y5gqyp8jzx7skjyoywixjhj2",
"inchikey": "LXZHCIXJJSWNNT-UHFFFAOYSA-N",
"smiles": "Cc1ccc([N+](=O)[O-])c2[nH]ccc12"
},
"children": []
}
]
},
{
"id": "cmisc007k023419dddobe2haw",
"routeId": "cmisc007j022y19dd3l0m3y60",
"moleculeId": "b3s0omgftr7h7fhmhw87veqp",
"parentId": "cmisc007k023219ddp4gvwpbk",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "b3s0omgftr7h7fhmhw87veqp",
"inchikey": "AVXURJPOCDRRFD-UHFFFAOYSA-N",
"smiles": "NO"
},
"children": []
}
]
}
]
},
{
"id": "cmisc007j023119ddwek0nfl4",
"routeId": "cmisc007j022y19dd3l0m3y60",
"moleculeId": "x58orul2rwhob84jn020krvi",
"parentId": "cmisc007j022z19dd2iludj3m",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "x58orul2rwhob84jn020krvi",
"inchikey": "BHNRGBRMCNHNQD-UHFFFAOYSA-N",
"smiles": "N#Cc1cccc(S(=O)(=O)Cl)c1"
},
"children": []
}
]
}
}