Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cc(-c2ccc(C(=O)O)cc2)cc(C)c1OCCN[C@@H](C)[C@H](O)c1ccc(O)cc1
InChiKey
BVWUJYWCDDHYPJ-UUOWRZLLSA-N
Route Content Hash
d89de47ab137b8fd9168ee4310e76134f3b0f499ba71d6426efcaf16ccce9e31
Route Signature
97e32764b2e6fac2f59989a2bedb64891799cbb4ce905baac2d804a32e9b054d
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": "cmisc0b4l04r37qddq0nylnws",
"signature": "97e32764b2e6fac2f59989a2bedb64891799cbb4ce905baac2d804a32e9b054d",
"contentHash": "d89de47ab137b8fd9168ee4310e76134f3b0f499ba71d6426efcaf16ccce9e31",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisc0b4l04r27qdddmko4f20",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00212",
"moleculeId": "fwl5ie3r9wqvfm56tq02g03a",
"routeLength": 7,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "fwl5ie3r9wqvfm56tq02g03a",
"inchikey": "BVWUJYWCDDHYPJ-UUOWRZLLSA-N",
"smiles": "Cc1cc(-c2ccc(C(=O)O)cc2)cc(C)c1OCCN[C@@H](C)[C@H](O)c1ccc(O)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0b4m04r47qdd7nsdpe56",
"routeId": "cmisc0b4l04r37qddq0nylnws",
"moleculeId": "fwl5ie3r9wqvfm56tq02g03a",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080249177A1;0364;617020\",\"rsmi\":\"c1ccc(C[O:11][C:9]([c:8]2[cH:7][cH:6][c:5](-[c:4]3[cH:3][c:2]([CH3:1])[c:17]([O:18][CH2:19][CH2:20][NH:21][C@@H:22]([CH3:23])[C@H:24]([OH:25])[c:26]4[cH:27][cH:28][c:29]([OH:30])[cH:31][cH:32]4)[c:15]([CH3:16])[cH:14]3)[cH:13][cH:12]2)=[O:10])cc1>C.CN(C)C=O.[Pd]>[CH3:1][c:2]1[cH:3][c:4](-[c:5]2[cH:6][cH:7][c:8]([C:9](=[O:10])[OH:11])[cH:12][cH:13]2)[cH:14][c:15]([CH3:16])[c:17]1[O:18][CH2:19][CH2:20][NH:21][C@@H:22]([CH3:23])[C@H:24]([OH:25])[c:26]1[cH:27][cH:28][c:29]([OH:30])[cH:31][cH:32]1\"}",
"molecule": {
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"inchikey": "BVWUJYWCDDHYPJ-UUOWRZLLSA-N",
"smiles": "Cc1cc(-c2ccc(C(=O)O)cc2)cc(C)c1OCCN[C@@H](C)[C@H](O)c1ccc(O)cc1"
},
"children": [
{
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"isLeaf": false,
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"metadata": "{\"ID\":\"US20080249177A1;0363;617019\",\"rsmi\":\"CS(=O)(=O)O[CH2:27][CH2:26][O:25][c:24]1[c:2]([CH3:1])[cH:3][c:4](-[c:5]2[cH:6][cH:7][c:8]([C:9](=[O:10])[O:11][CH2:12][c:13]3[cH:14][cH:15][cH:16][cH:17][cH:18]3)[cH:19][cH:20]2)[cH:21][c:22]1[CH3:23].[NH2:28][C@@H:29]([CH3:30])[C@H:31]([OH:32])[c:33]1[cH:34][cH:35][c:36]([OH:37])[cH:38][cH:39]1>CC(C)NC(C)C.CCOC(C)=O.CN(C)C=O.O>[CH3:1][c:2]1[cH:3][c:4](-[c:5]2[cH:6][cH:7][c:8]([C:9](=[O:10])[O:11][CH2:12][c:13]3[cH:14][cH:15][cH:16][cH:17][cH:18]3)[cH:19][cH:20]2)[cH:21][c:22]([CH3:23])[c:24]1[O:25][CH2:26][CH2:27][NH:28][C@@H:29]([CH3:30])[C@H:31]([OH:32])[c:33]1[cH:34][cH:35][c:36]([OH:37])[cH:38][cH:39]1\"}",
"molecule": {
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"inchikey": "OQYXZHPDQDRXPO-DLLPINGYSA-N",
"smiles": "Cc1cc(-c2ccc(C(=O)OCc3ccccc3)cc2)cc(C)c1OCCN[C@@H](C)[C@H](O)c1ccc(O)cc1"
},
"children": [
{
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"molecule": {
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},
{
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"metadata": "{\"ID\":\"US20080249177A1;0362;617018\",\"rsmi\":\"Cl[S:29]([CH3:30])(=[O:31])=[O:32].[CH3:1][c:2]1[cH:3][c:4](-[c:5]2[cH:6][cH:7][c:8]([C:9](=[O:10])[O:11][CH2:12][c:13]3[cH:14][cH:15][cH:16][cH:17][cH:18]3)[cH:19][cH:20]2)[cH:21][c:22]([CH3:23])[c:24]1[O:25][CH2:26][CH2:27][OH:28]>CCN(CC)CC.CCOC(C)=O.ClCCl.O>[CH3:1][c:2]1[cH:3][c:4](-[c:5]2[cH:6][cH:7][c:8]([C:9](=[O:10])[O:11][CH2:12][c:13]3[cH:14][cH:15][cH:16][cH:17][cH:18]3)[cH:19][cH:20]2)[cH:21][c:22]([CH3:23])[c:24]1[O:25][CH2:26][CH2:27][O:28][S:29]([CH3:30])(=[O:31])=[O:32]\"}",
"molecule": {
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"inchikey": "LSACATSPOSIIQF-UHFFFAOYSA-N",
"smiles": "Cc1cc(-c2ccc(C(=O)OCc3ccccc3)cc2)cc(C)c1OCCOS(C)(=O)=O"
},
"children": [
{
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"moleculeId": "c4pcpmqw6bjh3g6q0hshj5f3",
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"isLeaf": true,
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"molecule": {
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"smiles": "CS(=O)(=O)Cl"
},
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},
{
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"metadata": "{\"ID\":\"US20080249177A1;0330;617010\",\"rsmi\":\"Br[CH2:12][c:13]1[cH:14][cH:15][cH:16][cH:17][cH:18]1.[CH3:1][c:2]1[cH:3][c:4](-[c:5]2[cH:6][cH:7][c:8]([C:9](=[O:10])[OH:11])[cH:19][cH:20]2)[cH:21][c:22]([CH3:23])[c:24]1[O:25][CH2:26][CH2:27][OH:28]>CCOC(C)=O.CN(C)C=O.O.O=C(O)O.[K+].[K+]>[CH3:1][c:2]1[cH:3][c:4](-[c:5]2[cH:6][cH:7][c:8]([C:9](=[O:10])[O:11][CH2:12][c:13]3[cH:14][cH:15][cH:16][cH:17][cH:18]3)[cH:19][cH:20]2)[cH:21][c:22]([CH3:23])[c:24]1[O:25][CH2:26][CH2:27][OH:28]\"}",
"molecule": {
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"inchikey": "IMKHMTMBTLDHNY-UHFFFAOYSA-N",
"smiles": "Cc1cc(-c2ccc(C(=O)OCc3ccccc3)cc2)cc(C)c1OCCO"
},
"children": [
{
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"molecule": {
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"smiles": "BrCc1ccccc1"
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{
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"metadata": "{\"ID\":\"US20080249177A1;0328;617009\",\"rsmi\":\"Br[c:4]1[cH:3][c:2]([CH3:1])[c:17]([O:18][CH2:19][CH2:20][OH:21])[c:15]([CH3:16])[cH:14]1.OB(O)[c:5]1[cH:6][cH:7][c:8]([C:9](=[O:10])[OH:11])[cH:12][cH:13]1>C1COCCO1.CCO.CCOC(C)=O.O.[Cs+].F.c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][c:2]1[cH:3][c:4](-[c:5]2[cH:6][cH:7][c:8]([C:9](=[O:10])[OH:11])[cH:12][cH:13]2)[cH:14][c:15]([CH3:16])[c:17]1[O:18][CH2:19][CH2:20][OH:21]\"}",
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"metadata": "{\"ID\":\"US20080249177A1;0312;617007\",\"rsmi\":\"CCO[C:12]([CH2:11][O:10][c:9]1[c:2]([CH3:1])[cH:3][c:4]([Br:5])[cH:6][c:7]1[CH3:8])=[O:13]>C1CCOC1.CCO.O.B.[Na+]>[CH3:1][c:2]1[cH:3][c:4]([Br:5])[cH:6][c:7]([CH3:8])[c:9]1[O:10][CH2:11][CH2:12][OH:13]\"}",
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{
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]
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]
}
}