Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)n1c(N2CCN(C)CC2)nc2cc(Cl)c(N)cc21
InChiKey
QEANRFDFBNUCJR-UHFFFAOYSA-N
Route Content Hash
28737ef69fd02f4dba666a2912a26bdaa101084693742586e649d904cc42e848
Route Signature
0ab17dc33485027646bfe3230b33ea9c683fe4e0854d4a9c80da32101165c2f1
Synthesis route with 7 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0b2y04kh7qdd2f0blxdv",
"signature": "0ab17dc33485027646bfe3230b33ea9c683fe4e0854d4a9c80da32101165c2f1",
"contentHash": "28737ef69fd02f4dba666a2912a26bdaa101084693742586e649d904cc42e848",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisc0b2y04kg7qdd8slkz3do",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00218",
"moleculeId": "x5pm7d6oh9to2z5wi350yzix",
"routeLength": 7,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "x5pm7d6oh9to2z5wi350yzix",
"inchikey": "QEANRFDFBNUCJR-UHFFFAOYSA-N",
"smiles": "CC(C)n1c(N2CCN(C)CC2)nc2cc(Cl)c(N)cc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0b2z04ki7qddjplsjt9n",
"routeId": "cmisc0b2y04kh7qdd2f0blxdv",
"moleculeId": "x5pm7d6oh9to2z5wi350yzix",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05407936;;312986\",\"rsmi\":\"O=[N+:18]([O-])[c:17]1[cH:16][c:15]2[n:4]([CH:2]([CH3:1])[CH3:3])[c:5]([N:6]3[CH2:7][CH2:8][N:9]([CH3:10])[CH2:11][CH2:12]3)[n:13][c:14]2[cH:21][c:19]1[Cl:20]>Cl.N.[Zn]>[CH3:1][CH:2]([CH3:3])[n:4]1[c:5]([N:6]2[CH2:7][CH2:8][N:9]([CH3:10])[CH2:11][CH2:12]2)[n:13][c:14]2[c:15]1[cH:16][c:17]([NH2:18])[c:19]([Cl:20])[cH:21]2\"}",
"molecule": {
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"inchikey": "QEANRFDFBNUCJR-UHFFFAOYSA-N",
"smiles": "CC(C)n1c(N2CCN(C)CC2)nc2cc(Cl)c(N)cc21"
},
"children": [
{
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"metadata": "{\"ID\":\"US05407936;;312983\",\"rsmi\":\"O=[N+:18]([OH:19])[O-:20].[CH3:1][CH:2]([CH3:3])[n:4]1[c:5]([N:6]2[CH2:7][CH2:8][N:9]([CH3:10])[CH2:11][CH2:12]2)[n:13][c:14]2[c:15]1[cH:16][cH:17][c:21]([Cl:22])[cH:23]2>CC(=O)O.O.[Na+].O>[CH3:1][CH:2]([CH3:3])[n:4]1[c:5]([N:6]2[CH2:7][CH2:8][N:9]([CH3:10])[CH2:11][CH2:12]2)[n:13][c:14]2[c:15]1[cH:16][c:17]([N+:18](=[O:19])[O-:20])[c:21]([Cl:22])[cH:23]2\"}",
"molecule": {
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},
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05407936;;312980\",\"rsmi\":\"Cl[c:5]1[n:4]([CH:2]([CH3:1])[CH3:3])[c:15]2[c:14]([n:13]1)[cH:20][c:18]([Cl:19])[cH:17][cH:16]2.[NH:6]1[CH2:7][CH2:8][N:9]([CH3:10])[CH2:11][CH2:12]1>Cl>[CH3:1][CH:2]([CH3:3])[n:4]1[c:5]([N:6]2[CH2:7][CH2:8][N:9]([CH3:10])[CH2:11][CH2:12]2)[n:13][c:14]2[c:15]1[cH:16][cH:17][c:18]([Cl:19])[cH:20]2\"}",
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"smiles": "CC(C)n1c(N2CCN(C)CC2)nc2cc(Cl)ccc21"
},
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"metadata": "{\"ID\":\"US05407936;;312979\",\"rsmi\":\"O=P(Cl)(Cl)[Cl:6].O=[c:5]1[n:4]([CH:2]([CH3:1])[CH3:3])[c:9]2[c:8]([nH:7]1)[cH:14][c:12]([Cl:13])[cH:11][cH:10]2>>[CH3:1][CH:2]([CH3:3])[n:4]1[c:5]([Cl:6])[n:7][c:8]2[c:9]1[cH:10][cH:11][c:12]([Cl:13])[cH:14]2\"}",
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"smiles": "CC(C)n1c(Cl)nc2cc(Cl)ccc21"
},
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{
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"metadata": "{\"ID\":\"US05407936;;312978\",\"rsmi\":\"N[C:5](=[O:6])[NH2:7].N[c:8]1[c:9]([NH:4][CH:2]([CH3:1])[CH3:3])[cH:10][cH:11][c:12]([Cl:13])[cH:14]1>O>[CH3:1][CH:2]([CH3:3])[n:4]1[c:5](=[O:6])[nH:7][c:8]2[c:9]1[cH:10][cH:11][c:12]([Cl:13])[cH:14]2\"}",
"molecule": {
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"inchikey": "CHPSDNSPOGWYMN-UHFFFAOYSA-N",
"smiles": "CC(C)n1c(=O)[nH]c2cc(Cl)ccc21"
},
"children": [
{
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"metadata": "{\"ID\":\"US05407936;;312977\",\"rsmi\":\"O=[N+:7]([O-])[c:6]1[c:5]([NH:4][CH:2]([CH3:1])[CH3:3])[cH:12][cH:11][c:9]([Cl:10])[cH:8]1>CCO.Cl.N.[Zn]>[CH3:1][CH:2]([CH3:3])[NH:4][c:5]1[c:6]([NH2:7])[cH:8][c:9]([Cl:10])[cH:11][cH:12]1\"}",
"molecule": {
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"smiles": "CC(C)Nc1ccc(Cl)cc1N"
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"children": [
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"metadata": "{\"ID\":\"US05407936;;312976\",\"rsmi\":\"Cl[c:5]1[c:6]([N+:7](=[O:8])[O-:9])[cH:10][c:11]([Cl:12])[cH:13][cH:14]1.[CH3:1][CH:2]([CH3:3])[NH2:4]>O>[CH3:1][CH:2]([CH3:3])[NH:4][c:5]1[c:6]([N+:7](=[O:8])[O-:9])[cH:10][c:11]([Cl:12])[cH:13][cH:14]1\"}",
"molecule": {
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"smiles": "CC(C)Nc1ccc(Cl)cc1[N+](=O)[O-]"
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{
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"smiles": "O=[N+]([O-])c1cc(Cl)ccc1Cl"
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{
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{
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{
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{
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}
}