Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCC(=O)NC1CCc2c(-c3ccc4c(c3)CCC(=O)N4C)cncc21
InChiKey
RTZNXQJJCMMOPY-UHFFFAOYSA-N
Route Content Hash
29c9909baeda57939a729ec3b03e222317f1241aa77cf2e647dced265b945c7f
Route Signature
837ab1b70baeed644453dd5bc86604eb939700ac9fc92af20464d96224d5d727
Synthesis route with 3 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzwtj00jezfddatfz7l1y",
"signature": "837ab1b70baeed644453dd5bc86604eb939700ac9fc92af20464d96224d5d727",
"contentHash": "29c9909baeda57939a729ec3b03e222317f1241aa77cf2e647dced265b945c7f",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc07su00zh5iddf74sms83",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-01837",
"moleculeId": "u9snmj37e01igz0rru8jmc3a",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "u9snmj37e01igz0rru8jmc3a",
"inchikey": "RTZNXQJJCMMOPY-UHFFFAOYSA-N",
"smiles": "CCC(=O)NC1CCc2c(-c3ccc4c(c3)CCC(=O)N4C)cncc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzwtj00jfzfdd9ggcaz3l",
"routeId": "cmisbzwtj00jezfddatfz7l1y",
"moleculeId": "u9snmj37e01igz0rru8jmc3a",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130079365A1;0456;1350506\",\"rsmi\":\"Br[c:14]1[c:9]2[c:10]([cH:11][n:12][cH:13]1)[CH:6]([NH:5][C:3]([CH2:2][CH3:1])=[O:4])[CH2:7][CH2:8]2.CC1(C)OB([c:15]2[cH:16][cH:17][c:18]3[c:19]([cH:20]2)[CH2:21][CH2:22][C:23](=[O:24])[N:25]3[CH3:26])OC1(C)C>>[CH3:1][CH2:2][C:3](=[O:4])[NH:5][CH:6]1[CH2:7][CH2:8][c:9]2[c:10]1[cH:11][n:12][cH:13][c:14]2-[c:15]1[cH:16][cH:17][c:18]2[c:19]([cH:20]1)[CH2:21][CH2:22][C:23](=[O:24])[N:25]2[CH3:26]\"}",
"molecule": {
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"inchikey": "RTZNXQJJCMMOPY-UHFFFAOYSA-N",
"smiles": "CCC(=O)NC1CCc2c(-c3ccc4c(c3)CCC(=O)N4C)cncc21"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130079365A1;0364;1350479\",\"rsmi\":\"O[C:3]([CH2:2][CH3:1])=[O:4].[NH2:5][CH:6]1[CH2:7][CH2:8][c:9]2[c:10]1[cH:11][n:12][cH:13][c:14]2[Br:15]>CCN=C=NCCCN(C)C.ClCCl.O=P(O)(O)O.[K+]>[CH3:1][CH2:2][C:3](=[O:4])[NH:5][CH:6]1[CH2:7][CH2:8][c:9]2[c:10]1[cH:11][n:12][cH:13][c:14]2[Br:15]\"}",
"molecule": {
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},
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{
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"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "XBDQKXXYIPTUBI-UHFFFAOYSA-N",
"smiles": "CCC(=O)O"
},
"children": []
},
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130079365A1;0362;1350478\",\"rsmi\":\"O=[C:2]1[CH2:3][CH2:4][c:5]2[c:6]1[cH:7][n:8][cH:9][c:10]2[Br:11].[NH3:1]>CC(C)O.CC(C)O.CC(C)O.CC(C)O.CO.B.[Na+].[Ti+4]>[NH2:1][CH:2]1[CH2:3][CH2:4][c:5]2[c:6]1[cH:7][n:8][cH:9][c:10]2[Br:11]\"}",
"molecule": {
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"smiles": "NC1CCc2c(Br)cncc21"
},
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{
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"molecule": {
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"smiles": "N"
},
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},
{
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"moleculeId": "p0czc38bk6zng551l7ebe5r2",
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"isLeaf": true,
"reactionHash": null,
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"molecule": {
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"smiles": "O=C1CCc2c(Br)cncc21"
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}
]
}
]
},
{
"id": "cmisbzwtk00jhzfddbrrh91bi",
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"moleculeId": "zg0tmxv9avf57rvhzo9fgqou",
"parentId": "cmisbzwtj00jfzfdd9ggcaz3l",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130079365A1;0343;1350471\",\"rsmi\":\"Br[c:9]1[cH:8][c:7]2[c:21]([cH:20][cH:19]1)[N:2]([CH3:1])[C:3](=[O:4])[CH2:5][CH2:6]2.CC1(C)OB([B:10]2[O:11][C:12]([CH3:13])([CH3:14])[C:15]([CH3:16])([CH3:17])[O:18]2)OC1(C)C>C1COCCO1.CC(=O)O.CCOC(C)=O.[K+]>[CH3:1][N:2]1[C:3](=[O:4])[CH2:5][CH2:6][c:7]2[cH:8][c:9]([B:10]3[O:11][C:12]([CH3:13])([CH3:14])[C:15]([CH3:16])([CH3:17])[O:18]3)[cH:19][cH:20][c:21]21\"}",
"molecule": {
"id": "zg0tmxv9avf57rvhzo9fgqou",
"inchikey": "KBKLZANEYMGZGD-UHFFFAOYSA-N",
"smiles": "CN1C(=O)CCc2cc(B3OC(C)(C)C(C)(C)O3)ccc21"
},
"children": [
{
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"molecule": {
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"smiles": "CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C"
},
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},
{
"id": "cmisbzwtk00jlzfdd9eseppd1",
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"metadata": "{\"ID\":\"US20130079365A1;0341;1350470\",\"rsmi\":\"I[CH3:1].[NH:2]1[C:3](=[O:4])[CH2:5][CH2:6][c:7]2[cH:8][c:9]([Br:10])[cH:11][cH:12][c:13]21>CC(C)(C)O.CCOC(C)=O.CN(C)C=O.Cl.[K+]>[CH3:1][N:2]1[C:3](=[O:4])[CH2:5][CH2:6][c:7]2[cH:8][c:9]([Br:10])[cH:11][cH:12][c:13]21\"}",
"molecule": {
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"inchikey": "NJZZUBLIVYKUJM-UHFFFAOYSA-N",
"smiles": "CN1C(=O)CCc2cc(Br)ccc21"
},
"children": [
{
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"molecule": {
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"smiles": "CI"
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{
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"smiles": "O=C1CCc2cc(Br)ccc2N1"
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]
}
]
}
}