Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c1ccc(N=[N+]=[N-])cc1
InChiKey
WBXIISWNBYNPBI-UHFFFAOYSA-N
Route Content Hash
d56c342c9a67d7e8cdff83e97f6a686307b996d4ec3f99e051bbb5ab3754d1a4
Route Signature
1105c708182cd63dbf65ebda36c7389687546a891f493695fa4b65c9d86b79e2
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": "cmisc00lh03n819ddkp6now28",
"signature": "1105c708182cd63dbf65ebda36c7389687546a891f493695fa4b65c9d86b79e2",
"contentHash": "d56c342c9a67d7e8cdff83e97f6a686307b996d4ec3f99e051bbb5ab3754d1a4",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc0au203k67qddwt39eel3",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00321",
"moleculeId": "o325yakg607s1tk7da4f479s",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "o325yakg607s1tk7da4f479s",
"inchikey": "WBXIISWNBYNPBI-UHFFFAOYSA-N",
"smiles": "CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c1ccc(N=[N+]=[N-])cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00li03n919dd4bfynt1i",
"routeId": "cmisc00lh03n819ddkp6now28",
"moleculeId": "o325yakg607s1tk7da4f479s",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04311696;;92023\",\"rsmi\":\"Cl[C:5]([CH:4]([CH:2]([CH3:1])[CH3:3])[c:24]1[cH:25][cH:26][c:27]([N:28]=[N+:29]=[N-:30])[cH:31][cH:32]1)=[O:6].[OH:7][CH:8]([C:9]#[N:10])[c:11]1[cH:12][c:13]([O:14][c:15]2[cH:16][cH:17][cH:18][cH:19][cH:20]2)[cH:21][cH:22][cH:23]1>CCN(CC)CC.ClCCl>[CH3:1][CH:2]([CH3:3])[CH:4]([C:5](=[O:6])[O:7][CH:8]([C:9]#[N:10])[c:11]1[cH:12][c:13]([O:14][c:15]2[cH:16][cH:17][cH:18][cH:19][cH:20]2)[cH:21][cH:22][cH:23]1)[c:24]1[cH:25][cH:26][c:27]([N:28]=[N+:29]=[N-:30])[cH:31][cH:32]1\"}",
"molecule": {
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"inchikey": "WBXIISWNBYNPBI-UHFFFAOYSA-N",
"smiles": "CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c1ccc(N=[N+]=[N-])cc1"
},
"children": [
{
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"parentId": "cmisc00li03n919dd4bfynt1i",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04311696;;92022\",\"rsmi\":\"O=S(Cl)[Cl:7].O[C:5]([CH:4]([CH:2]([CH3:1])[CH3:3])[c:8]1[cH:9][cH:10][c:11]([N:12]=[N+:13]=[N-:14])[cH:15][cH:16]1)=[O:6]>>[CH3:1][CH:2]([CH3:3])[CH:4]([C:5](=[O:6])[Cl:7])[c:8]1[cH:9][cH:10][c:11]([N:12]=[N+:13]=[N-:14])[cH:15][cH:16]1\"}",
"molecule": {
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"smiles": "CC(C)C(C(=O)Cl)c1ccc(N=[N+]=[N-])cc1"
},
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{
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"parentId": "cmisc00li03na19ddfdwq4278",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04311696;;92021\",\"rsmi\":\"c1ccc(C[O:7][C:5]([CH:4]([CH:2]([CH3:1])[CH3:3])[c:8]2[cH:9][cH:10][c:11]([N:12]=[N+:13]=[N-:14])[cH:15][cH:16]2)=[O:6])cc1>C1COCCO1.O.[Na+].O>[CH3:1][CH:2]([CH3:3])[CH:4]([C:5](=[O:6])[OH:7])[c:8]1[cH:9][cH:10][c:11]([N:12]=[N+:13]=[N-:14])[cH:15][cH:16]1\"}",
"molecule": {
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"smiles": "CC(C)C(C(=O)O)c1ccc(N=[N+]=[N-])cc1"
},
"children": [
{
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"metadata": "{\"ID\":\"US04311696;;92020\",\"rsmi\":\"[CH3:1][CH:2]([CH3:3])[CH:4]([C:5](=[O:6])[O:7][CH2:8][c:9]1[cH:10][cH:11][cH:12][cH:13][cH:14]1)[c:15]1[cH:16][cH:17][c:18]([NH2:19])[cH:22][cH:23]1.[N-]=[N+:20]=[N-:21]>CC(=O)O.Cl.O.O=NO.[Na+].[Na+]>[CH3:1][CH:2]([CH3:3])[CH:4]([C:5](=[O:6])[O:7][CH2:8][c:9]1[cH:10][cH:11][cH:12][cH:13][cH:14]1)[c:15]1[cH:16][cH:17][c:18]([N:19]=[N+:20]=[N-:21])[cH:22][cH:23]1\"}",
"molecule": {
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"inchikey": "AIRJFDQAJYZJFY-UHFFFAOYSA-N",
"smiles": "CC(C)C(C(=O)OCc1ccccc1)c1ccc(N=[N+]=[N-])cc1"
},
"children": [
{
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"metadata": "{\"ID\":\"US04311696;;92019\",\"rsmi\":\"O=[N+:19]([O-])[c:18]1[cH:17][cH:16][c:15]([CH:4]([CH:2]([CH3:1])[CH3:3])[C:5](=[O:6])[O:7][CH2:8][c:9]2[cH:10][cH:11][cH:12][cH:13][cH:14]2)[cH:21][cH:20]1>CC(=O)O.O.[Fe]>[CH3:1][CH:2]([CH3:3])[CH:4]([C:5](=[O:6])[O:7][CH2:8][c:9]1[cH:10][cH:11][cH:12][cH:13][cH:14]1)[c:15]1[cH:16][cH:17][c:18]([NH2:19])[cH:20][cH:21]1\"}",
"molecule": {
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"inchikey": "KPAYLIKDRHCSQW-UHFFFAOYSA-N",
"smiles": "CC(C)C(C(=O)OCc1ccccc1)c1ccc(N)cc1"
},
"children": [
{
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"metadata": "{\"ID\":\"US04311696;;92018\",\"rsmi\":\"O[CH2:8][c:9]1[cH:10][cH:11][cH:12][cH:13][cH:14]1.[CH3:1][CH:2]([CH3:3])[CH:4]([C:5](=[O:6])[OH:7])[c:15]1[cH:16][cH:17][c:18]([N+:19](=[O:20])[O-:21])[cH:22][cH:23]1>Cc1ccc(S(=O)(=O)O)cc1.Cc1ccccc1.O.O>[CH3:1][CH:2]([CH3:3])[CH:4]([C:5](=[O:6])[O:7][CH2:8][c:9]1[cH:10][cH:11][cH:12][cH:13][cH:14]1)[c:15]1[cH:16][cH:17][c:18]([N+:19](=[O:20])[O-:21])[cH:22][cH:23]1\"}",
"molecule": {
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"smiles": "CC(C)C(C(=O)OCc1ccccc1)c1ccc([N+](=O)[O-])cc1"
},
"children": [
{
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"smiles": "CC(C)C(C(=O)O)c1ccc([N+](=O)[O-])cc1"
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{
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"molecule": {
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"smiles": "OCc1ccccc1"
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]
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{
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"molecule": {
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{
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"smiles": "O=S(Cl)Cl"
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{
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}
}