Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1ccc2nc(N3CCN(C)CC3)n3nc(C)nc3c2c1
InChiKey
WTYYCEOQAGASSM-UHFFFAOYSA-N
Route Content Hash
fca43a4bd8970978ed9bf2334edf69569e3a4170599dcc65e986f4cdedd38d51
Route Signature
1c5c213dd558dc31a123a309b8715bf7e8bf19c01e4c719478a4a1cc1ce90053
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": "cmisbzzqq00c919dd0etzqmz1",
"signature": "1c5c213dd558dc31a123a309b8715bf7e8bf19c01e4c719478a4a1cc1ce90053",
"contentHash": "fca43a4bd8970978ed9bf2334edf69569e3a4170599dcc65e986f4cdedd38d51",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0cqv007qa8ddv82jbkzp",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-03384",
"moleculeId": "tu9ou28le8m6dpzq77hsvfl2",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "tu9ou28le8m6dpzq77hsvfl2",
"inchikey": "WTYYCEOQAGASSM-UHFFFAOYSA-N",
"smiles": "COc1ccc2nc(N3CCN(C)CC3)n3nc(C)nc3c2c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisbzzqq00ca19ddh2riqbdh",
"routeId": "cmisbzzqq00c919dd0etzqmz1",
"moleculeId": "tu9ou28le8m6dpzq77hsvfl2",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100120741A1;0632;877253\",\"rsmi\":\"NN[CH:10]=O.O=[C:20]([NH:19][NH2:18])[CH3:21].[CH3:1][O:2][c:3]1[cH:4][c:5]([C:23]#[N:22])[c:6]([NH2:9])[cH:7][cH:8]1.[NH:11]1[CH2:12][CH2:13][N:14]([CH3:15])[CH2:16][CH2:17]1>C1CNCCN1.N#Cc1cc(Cl)ccc1N>[CH3:1][O:2][c:3]1[cH:4][c:5]2[c:6]([cH:7][cH:8]1)[n:9][c:10]([N:11]1[CH2:12][CH2:13][N:14]([CH3:15])[CH2:16][CH2:17]1)[n:18]1[n:19][c:20]([CH3:21])[n:22][c:23]21\"}",
"molecule": {
"id": "tu9ou28le8m6dpzq77hsvfl2",
"inchikey": "WTYYCEOQAGASSM-UHFFFAOYSA-N",
"smiles": "COc1ccc2nc(N3CCN(C)CC3)n3nc(C)nc3c2c1"
},
"children": [
{
"id": "cmisbzzqq00cb19ddr093732l",
"routeId": "cmisbzzqq00c919dd0etzqmz1",
"moleculeId": "b0n0qbms7ull803lw194091m",
"parentId": "cmisbzzqq00ca19ddh2riqbdh",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "b0n0qbms7ull803lw194091m",
"inchikey": "OFLXLNCGODUUOT-UHFFFAOYSA-N",
"smiles": "CC(O)=NN"
},
"children": []
},
{
"id": "cmisbzzqq00cc19dds9z2nq2u",
"routeId": "cmisbzzqq00c919dd0etzqmz1",
"moleculeId": "y51uux2mzdis194now2yv0ok",
"parentId": "cmisbzzqq00ca19ddh2riqbdh",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "y51uux2mzdis194now2yv0ok",
"inchikey": "PVOAHINGSUIXLS-UHFFFAOYSA-N",
"smiles": "CN1CCNCC1"
},
"children": []
},
{
"id": "cmisbzzqr00cd19dd0hn8cven",
"routeId": "cmisbzzqq00c919dd0etzqmz1",
"moleculeId": "dxigfsvktubxb9vfkp6am49b",
"parentId": "cmisbzzqq00ca19ddh2riqbdh",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100120741A1;0630;877252\",\"rsmi\":\"O=[N+:9]([O-])[c:8]1[c:5]([C:6]#[N:7])[cH:4][c:3]([O:2][CH3:1])[cH:11][cH:10]1>CCO.O.O=S(O)S(=O)O.[Na+].[Na+]>[CH3:1][O:2][c:3]1[cH:4][c:5]([C:6]#[N:7])[c:8]([NH2:9])[cH:10][cH:11]1\"}",
"molecule": {
"id": "dxigfsvktubxb9vfkp6am49b",
"inchikey": "SRWMPAZUWXLIPG-UHFFFAOYSA-N",
"smiles": "COc1ccc(N)c(C#N)c1"
},
"children": [
{
"id": "cmisbzzqr00cf19ddmil3wt7m",
"routeId": "cmisbzzqq00c919dd0etzqmz1",
"moleculeId": "x0vukulw1oyzum13m7iatlat",
"parentId": "cmisbzzqr00cd19dd0hn8cven",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "x0vukulw1oyzum13m7iatlat",
"inchikey": "GCXTYFJQZDWUNU-UHFFFAOYSA-N",
"smiles": "COc1ccc([N+](=O)[O-])c(C#N)c1"
},
"children": []
}
]
},
{
"id": "cmisbzzqr00ce19dd0furw27c",
"routeId": "cmisbzzqq00c919dd0etzqmz1",
"moleculeId": "tkfn3xn9scd5gmwndi284zaw",
"parentId": "cmisbzzqq00ca19ddh2riqbdh",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "tkfn3xn9scd5gmwndi284zaw",
"inchikey": "XZBIXDPGRMLSTC-UHFFFAOYSA-N",
"smiles": "NNC=O"
},
"children": []
}
]
}
}