Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC(=O)c1cc2[nH]c(C)nc2c(F)c1Nc1ccccc1
InChiKey
VORQDDJASUDHDO-UHFFFAOYSA-N
Route Content Hash
9e784335669fd682e9bf8272972aef63da8dc00ff862f479c401a56ef6054f30
Route Signature
c25ab9ed2d84f3f4ebcdab294d8d3822b05ccdee8d50865985a16bb8e9ece684
Synthesis route with 6 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00oq040x19ddh73spiil",
"signature": "c25ab9ed2d84f3f4ebcdab294d8d3822b05ccdee8d50865985a16bb8e9ece684",
"contentHash": "9e784335669fd682e9bf8272972aef63da8dc00ff862f479c401a56ef6054f30",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc0dc602rya8ddamtu00rq",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-00314",
"moleculeId": "h236u0cuhwjj0mogt65senkq",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "h236u0cuhwjj0mogt65senkq",
"inchikey": "VORQDDJASUDHDO-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc2[nH]c(C)nc2c(F)c1Nc1ccccc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 5
},
"rootNode": {
"id": "cmisc00or040y19dd4r5te3cu",
"routeId": "cmisc00oq040x19ddh73spiil",
"moleculeId": "h236u0cuhwjj0mogt65senkq",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110158971A1;0288;1074470\",\"rsmi\":\"CC(=O)C[C:10](=O)[CH3:11].[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]([NH2:12])[c:8]([NH2:9])[c:13]([F:14])[c:15]1[NH:16][c:17]1[cH:18][cH:19][cH:20][cH:21][cH:22]1>CCO.Cl.O=C(O)O.[Na+]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]2[c:8]([n:9][c:10]([CH3:11])[nH:12]2)[c:13]([F:14])[c:15]1[NH:16][c:17]1[cH:18][cH:19][cH:20][cH:21][cH:22]1\"}",
"molecule": {
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"inchikey": "VORQDDJASUDHDO-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc2[nH]c(C)nc2c(F)c1Nc1ccccc1"
},
"children": [
{
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"isLeaf": true,
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"molecule": {
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"inchikey": "YRKCREAYFQTBPV-UHFFFAOYSA-N",
"smiles": "CC(=O)CC(C)=O"
},
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},
{
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"reactionHash": null,
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"metadata": "{\"ID\":\"US20110158971A1;0287;1074469\",\"rsmi\":\"O=[N+:19]([O-])[c:18]1[c:16]([NH2:17])[c:14]([F:15])[c:6]([NH:7][c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:20]1>CCO.O=CO.N.O.O.[Pd+2]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([NH:7][c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[c:14]([F:15])[c:16]([NH2:17])[c:18]([NH2:19])[cH:20]1\"}",
"molecule": {
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"inchikey": "JHIJEIVUKKHRAU-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc(N)c(N)c(F)c1Nc1ccccc1"
},
"children": [
{
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"metadata": "{\"ID\":\"US20110158971A1;0132;1074394\",\"rsmi\":\"F[c:6]1[c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:22][c:18]([N+:19](=[O:20])[O-:21])[c:16]([NH2:17])[c:14]1[F:15].[NH2:7][c:8]1[cH:9][cH:10][cH:11][cH:12][cH:13]1>>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([NH:7][c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[c:14]([F:15])[c:16]([NH2:17])[c:18]([N+:19](=[O:20])[O-:21])[cH:22]1\"}",
"molecule": {
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},
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{
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"metadata": "{\"ID\":\"US20110158971A1;0124;1074388\",\"rsmi\":\"O[CH3:1].[OH:2][C:3](=[O:4])[c:5]1[c:6]([F:7])[c:8]([F:9])[c:10]([NH2:11])[c:12]([N+:13](=[O:14])[O-:15])[cH:16]1>C1CCOC1.C[Si](C)(C)C=[N+]=[N-]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([F:7])[c:8]([F:9])[c:10]([NH2:11])[c:12]([N+:13](=[O:14])[O-:15])[cH:16]1\"}",
"molecule": {
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"smiles": "COC(=O)c1cc([N+](=O)[O-])c(N)c(F)c1F"
},
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{
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"isLeaf": true,
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"molecule": {
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"inchikey": "OKKJLVBELUTLKV-UHFFFAOYSA-N",
"smiles": "CO"
},
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},
{
"id": "cmisc00or041519ddx55wkpvh",
"routeId": "cmisc00oq040x19ddh73spiil",
"moleculeId": "ynmkz6y2svuumydlwkd55vxr",
"parentId": "cmisc00or041219ddydrwgcx1",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110158971A1;0123;1074387\",\"rsmi\":\"F[c:2]1[c:3]([F:4])[c:5]([F:6])[c:7]([C:8](=[O:9])[OH:10])[cH:11][c:12]1[N+:13](=[O:14])[O-:15].[NH3:1]>Cl.O.O>[NH2:1][c:2]1[c:3]([F:4])[c:5]([F:6])[c:7]([C:8](=[O:9])[OH:10])[cH:11][c:12]1[N+:13](=[O:14])[O-:15]\"}",
"molecule": {
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"smiles": "Nc1c([N+](=O)[O-])cc(C(=O)O)c(F)c1F"
},
"children": [
{
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"smiles": "N"
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{
"id": "cmisc00os041719ddvub21ybg",
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"metadata": "{\"ID\":\"US20110158971A1;0122;1074386\",\"rsmi\":\"O[N+:12](=[O:13])[O-:14].[O:1]=[C:2]([OH:3])[c:4]1[c:5]([F:6])[c:7]([F:8])[c:9]([F:10])[cH:11][cH:15]1>O=S(=O)(O)O>[O:1]=[C:2]([OH:3])[c:4]1[c:5]([F:6])[c:7]([F:8])[c:9]([F:10])[c:11]([N+:12](=[O:13])[O-:14])[cH:15]1\"}",
"molecule": {
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"smiles": "O=C(O)c1cc([N+](=O)[O-])c(F)c(F)c1F"
},
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{
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{
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}
]
}
}