Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CS(=O)(=O)Nc1cccc(Nc2ncc(-c3ccc(C#N)c(F)c3)o2)c1
InChiKey
UTRCFXFQDPSTCG-UHFFFAOYSA-N
Route Signature
902075c38882021587fc1805164d5c91bbaca3dfe7f2be5eedf0cd6d94d18805
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzxl011b19ddo455eyv0",
"signature": "902075c38882021587fc1805164d5c91bbaca3dfe7f2be5eedf0cd6d94d18805",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0cvb00o4a8ddkm0ql4gt",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-09528",
"moleculeId": "h97td0uji9uzexjof6h09r64",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "h97td0uji9uzexjof6h09r64",
"inchikey": "UTRCFXFQDPSTCG-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Nc1cccc(Nc2ncc(-c3ccc(C#N)c(F)c3)o2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzxm011c19ddrhlfn99c",
"routeId": "cmisbzzxl011b19ddo455eyv0",
"moleculeId": "h97td0uji9uzexjof6h09r64",
"parentId": null,
"reactionStepId": "vq9m1tntcps0ostjy25rm1po",
"isLeaf": false,
"molecule": {
"id": "h97td0uji9uzexjof6h09r64",
"inchikey": "UTRCFXFQDPSTCG-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Nc1cccc(Nc2ncc(-c3ccc(C#N)c(F)c3)o2)c1"
},
"reactionStep": {
"id": "vq9m1tntcps0ostjy25rm1po",
"reactionHash": "372e462a83d3bb60ef1b786eddd64215434fd8a5007fe0cbe5417a39619b780c",
"template": null,
"metadata": "{\"ID\":\"US20120302578A1;0305;1304800\",\"rsmi\":\"Cl[c:10]1[n:11][cH:12][c:13](-[c:14]2[cH:15][c:16]([F:17])[c:18]([C:19]#[N:20])[cH:21][cH:22]2)[o:23]1.[CH3:1][S:2](=[O:3])(=[O:4])[NH:5][c:6]1[cH:7][c:8]([NH2:9])[cH:24][cH:25][cH:26]1>CC(C)O>[CH3:1][S:2](=[O:3])(=[O:4])[NH:5][c:6]1[cH:7][c:8]([NH:9][c:10]2[n:11][cH:12][c:13](-[c:14]3[cH:15][c:16]([F:17])[c:18]([C:19]#[N:20])[cH:21][cH:22]3)[o:23]2)[cH:24][cH:25][cH:26]1\"}"
},
"children": [
{
"id": "cmisbzzxm011d19dd1vme06vv",
"routeId": "cmisbzzxl011b19ddo455eyv0",
"moleculeId": "ydoatnx83mn7zc8qxnnrv1j4",
"parentId": "cmisbzzxm011c19ddrhlfn99c",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "ydoatnx83mn7zc8qxnnrv1j4",
"inchikey": "UQRRCQRFQGOHAI-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Nc1cccc(N)c1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzzxm011e19ddd78wzpsk",
"routeId": "cmisbzzxl011b19ddo455eyv0",
"moleculeId": "hbjlg8nz6v7kof3g4kk7uk63",
"parentId": "cmisbzzxm011c19ddrhlfn99c",
"reactionStepId": "l7ucyyjz7pbi4egsjydqhqk0",
"isLeaf": false,
"molecule": {
"id": "hbjlg8nz6v7kof3g4kk7uk63",
"inchikey": "BFUIZRJIMIZYFM-UHFFFAOYSA-N",
"smiles": "N#Cc1ccc(-c2cnc(Cl)o2)cc1F"
},
"reactionStep": {
"id": "l7ucyyjz7pbi4egsjydqhqk0",
"reactionHash": "1ad9cfb879585541baea9d6d92d66e26caeefc6162953c472a57241389816988",
"template": null,
"metadata": "{\"ID\":\"US20120302578A1;0304;1304799\",\"rsmi\":\"ClC(Cl)(Cl)C(Cl)(Cl)[Cl:12].[N:1]#[C:2][c:3]1[c:4]([F:5])[cH:6][c:7](-[c:8]2[cH:9][n:10][cH:11][o:13]2)[cH:14][cH:15]1>C1CCOC1.C[Si](C)(C)N[Si](C)(C)C.[Li+]>[N:1]#[C:2][c:3]1[c:4]([F:5])[cH:6][c:7](-[c:8]2[cH:9][n:10][c:11]([Cl:12])[o:13]2)[cH:14][cH:15]1\"}"
},
"children": [
{
"id": "cmisbzzxm011f19dd5uynl0j8",
"routeId": "cmisbzzxl011b19ddo455eyv0",
"moleculeId": "hsmhjge2tpzgfcy192hf8a00",
"parentId": "cmisbzzxm011e19ddd78wzpsk",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "hsmhjge2tpzgfcy192hf8a00",
"inchikey": "VHHHONWQHHHLTI-UHFFFAOYSA-N",
"smiles": "ClC(Cl)(Cl)C(Cl)(Cl)Cl"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzzxm011g19ddtad2t0j3",
"routeId": "cmisbzzxl011b19ddo455eyv0",
"moleculeId": "gp1niq3jorfvjxj2a50yn4dc",
"parentId": "cmisbzzxm011e19ddd78wzpsk",
"reactionStepId": "o6glpxyb4pds3cs6c3zgntp1",
"isLeaf": false,
"molecule": {
"id": "gp1niq3jorfvjxj2a50yn4dc",
"inchikey": "FUVLJHZUHJJGFZ-UHFFFAOYSA-N",
"smiles": "N#Cc1ccc(-c2cnco2)cc1F"
},
"reactionStep": {
"id": "o6glpxyb4pds3cs6c3zgntp1",
"reactionHash": "ed7d3cb6717a4523c6ee4260ff2c81c106589eb30f0f9271725ddad64d1f3680",
"template": null,
"metadata": "{\"ID\":\"US20120302578A1;0303;1304798\",\"rsmi\":\"Cc1ccc(S(=O)(=O)[CH2:9][N+:10]#[C-:11])cc1.[N:1]#[C:2][c:3]1[c:4]([F:5])[cH:6][c:7]([CH:8]=[O:12])[cH:13][cH:14]1>CO.O=C(O)O.[K+].[K+]>[N:1]#[C:2][c:3]1[c:4]([F:5])[cH:6][c:7](-[c:8]2[cH:9][n:10][cH:11][o:12]2)[cH:13][cH:14]1\"}"
},
"children": [
{
"id": "cmisbzzxn011h19ddv1qdp6dy",
"routeId": "cmisbzzxl011b19ddo455eyv0",
"moleculeId": "td2rwigzi8b53ccuwss0wdiw",
"parentId": "cmisbzzxm011g19ddtad2t0j3",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "td2rwigzi8b53ccuwss0wdiw",
"inchikey": "MYUPCEIJNBAAFL-UHFFFAOYSA-N",
"smiles": "N#Cc1ccc(C=O)cc1F"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzzxn011i19ddsurevk7z",
"routeId": "cmisbzzxl011b19ddo455eyv0",
"moleculeId": "bhf44pd5lz8chaedw7gr204x",
"parentId": "cmisbzzxm011g19ddtad2t0j3",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "bhf44pd5lz8chaedw7gr204x",
"inchikey": "CFOAUYCPAUGDFF-UHFFFAOYSA-N",
"smiles": "[C-]#[N+]CS(=O)(=O)c1ccc(C)cc1"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}