Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCC(C)c1c(O)ccc2c1oc1ccc(C#N)cc12
InChiKey
OVFYOQIDCXLDII-UHFFFAOYSA-N
Route Content Hash
8d17b5a07d735f966dae49b360a4f976860d7f5b7b9341ef0e157542a367169d
Route Signature
45cc2ab966b75e4333016bc40b6b90cfdb2db251735aae86eb58577c80b3e7fa
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": "cmisc0awu03vr7qdda3jq6lwp",
"signature": "45cc2ab966b75e4333016bc40b6b90cfdb2db251735aae86eb58577c80b3e7fa",
"contentHash": "8d17b5a07d735f966dae49b360a4f976860d7f5b7b9341ef0e157542a367169d",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisc0awu03vq7qddo9o4qh2o",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00402",
"moleculeId": "vjnr3dl3klwewsqe1j6volw2",
"routeLength": 7,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "vjnr3dl3klwewsqe1j6volw2",
"inchikey": "OVFYOQIDCXLDII-UHFFFAOYSA-N",
"smiles": "CCC(C)c1c(O)ccc2c1oc1ccc(C#N)cc12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0awv03vs7qddhl70ghv0",
"routeId": "cmisc0awu03vr7qdda3jq6lwp",
"moleculeId": "vjnr3dl3klwewsqe1j6volw2",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070093548A1;0121;451100\",\"rsmi\":\"C[O:7][c:6]1[c:5]([CH:3]([CH2:2][CH3:1])[CH3:4])[c:11]2[c:10]([cH:9][cH:8]1)[c:14]1[c:13]([o:12]2)[cH:20][cH:19][c:16]([C:17]#[N:18])[cH:15]1>BrB(Br)Br.ClCCl.O>[CH3:1][CH2:2][CH:3]([CH3:4])[c:5]1[c:6]([OH:7])[cH:8][cH:9][c:10]2[c:11]1[o:12][c:13]1[c:14]2[cH:15][c:16]([C:17]#[N:18])[cH:19][cH:20]1\"}",
"molecule": {
"id": "vjnr3dl3klwewsqe1j6volw2",
"inchikey": "OVFYOQIDCXLDII-UHFFFAOYSA-N",
"smiles": "CCC(C)c1c(O)ccc2c1oc1ccc(C#N)cc12"
},
"children": [
{
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"parentId": "cmisc0awv03vs7qddhl70ghv0",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070093548A1;0119;451099\",\"rsmi\":\"Br[c:11]1[cH:10][cH:9][c:6]([O:7][CH3:8])[c:5]([CH:3]([CH2:2][CH3:1])[CH3:4])[c:12]1[O:13][c:14]1[cH:15][cH:16][c:17]([C:18]#[N:19])[cH:20][cH:21]1>CC(=O)N(C)C.CC(=O)O.Cl[Pd](Cl)([PH](c1ccccc1)(c1ccccc1)c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1.[Na+]>[CH3:1][CH2:2][CH:3]([CH3:4])[c:5]1[c:6]([O:7][CH3:8])[cH:9][cH:10][c:11]2[c:12]1[o:13][c:14]1[c:15]2[cH:16][c:17]([C:18]#[N:19])[cH:20][cH:21]1\"}",
"molecule": {
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"smiles": "CCC(C)c1c(OC)ccc2c1oc1ccc(C#N)cc12"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070093548A1;0118;451098\",\"rsmi\":\"O=C1CCC(=O)N1[Br:17].[CH3:1][CH2:2][CH:3]([CH3:4])[c:5]1[c:6]([O:7][c:8]2[cH:9][cH:10][c:11]([C:12]#[N:13])[cH:14][cH:15]2)[cH:16][cH:18][cH:19][c:20]1[O:21][CH3:22]>CC#N.O=[Si](O)O.[Mg+2]>[CH3:1][CH2:2][CH:3]([CH3:4])[c:5]1[c:6]([O:7][c:8]2[cH:9][cH:10][c:11]([C:12]#[N:13])[cH:14][cH:15]2)[c:16]([Br:17])[cH:18][cH:19][c:20]1[O:21][CH3:22]\"}",
"molecule": {
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"inchikey": "KSKSETPARFPOBO-UHFFFAOYSA-N",
"smiles": "CCC(C)c1c(OC)ccc(Br)c1Oc1ccc(C#N)cc1"
},
"children": [
{
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"metadata": "{\"ID\":\"US20070093548A1;0117;451097\",\"rsmi\":\"F[c:8]1[cH:9][cH:10][c:11]([C:12]#[N:13])[cH:14][cH:15]1.[CH3:1][CH2:2][CH:3]([CH3:4])[c:5]1[c:6]([OH:7])[cH:16][cH:17][cH:18][c:19]1[O:20][CH3:21]>>[CH3:1][CH2:2][CH:3]([CH3:4])[c:5]1[c:6]([O:7][c:8]2[cH:9][cH:10][c:11]([C:12]#[N:13])[cH:14][cH:15]2)[cH:16][cH:17][cH:18][c:19]1[O:20][CH3:21]\"}",
"molecule": {
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"inchikey": "JIGKOPKRNMCFTA-UHFFFAOYSA-N",
"smiles": "CCC(C)c1c(OC)cccc1Oc1ccc(C#N)cc1"
},
"children": [
{
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"moleculeId": "euukcs1hmsqz9gi5w0ddss6x",
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"metadata": "{\"ID\":\"US20070093548A1;0116;451096\",\"rsmi\":\"C[O:7][c:6]1[c:5]([CH:3]([CH2:2][CH3:1])[CH3:4])[c:11]([O:12][CH3:13])[cH:10][cH:9][cH:8]1>BrB(Br)Br.ClCCl>[CH3:1][CH2:2][CH:3]([CH3:4])[c:5]1[c:6]([OH:7])[cH:8][cH:9][cH:10][c:11]1[O:12][CH3:13]\"}",
"molecule": {
"id": "euukcs1hmsqz9gi5w0ddss6x",
"inchikey": "MHCLUKMZMICAPJ-UHFFFAOYSA-N",
"smiles": "CCC(C)c1c(O)cccc1OC"
},
"children": [
{
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"metadata": "{\"ID\":\"US20070093548A1;0115;451095\",\"rsmi\":\"O[C:3]([CH2:2][CH3:1])([CH3:4])[c:5]1[c:6]([O:7][CH3:8])[cH:9][cH:10][cH:11][c:12]1[O:13][CH3:14]>CCCCCC.Cc1ccc(S(=O)(=O)O)cc1.O.c1ccccc1>[CH3:1][CH2:2][CH:3]([CH3:4])[c:5]1[c:6]([O:7][CH3:8])[cH:9][cH:10][cH:11][c:12]1[O:13][CH3:14]\"}",
"molecule": {
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"inchikey": "HPNZDGHYUDDJOA-UHFFFAOYSA-N",
"smiles": "CCC(C)c1c(OC)cccc1OC"
},
"children": [
{
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"metadata": "{\"ID\":\"US20070093548A1;0114;451094\",\"rsmi\":\"[CH3:1][CH2:2][C:3]([CH3:4])=[O:5].[cH:6]1[c:7]([O:8][CH3:9])[cH:10][cH:11][cH:12][c:13]1[O:14][CH3:15]>CCOCC.[Li]CCCC>[CH3:1][CH2:2][C:3]([CH3:4])([OH:5])[c:6]1[c:7]([O:8][CH3:9])[cH:10][cH:11][cH:12][c:13]1[O:14][CH3:15]\"}",
"molecule": {
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"inchikey": "HEXPRNLZWQNSDZ-UHFFFAOYSA-N",
"smiles": "CCC(C)(O)c1c(OC)cccc1OC"
},
"children": [
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"molecule": {
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"smiles": "CCC(C)=O"
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{
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"smiles": "COc1cccc(OC)c1"
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{
"id": "cmisc0aww03vy7qdd7pzm1klk",
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"molecule": {
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"smiles": "N#Cc1ccc(F)cc1"
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{
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]
}
]
}
}