Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)N1CCN(C(=O)[C@H](CO)NC(=O)OC(C)(C)C)CC1
InChiKey
OACWEINCSHTDMF-PMACEKPBSA-N
Route Content Hash
663b770ae6ee0a096cbb35d1affbd251efc4368bfd1141e14a45461f1d61d706
Route Signature
4f0afbfa4a5b324e7f456e19a962a066cdd43bca0cf27ed3fcd757d3eb606070
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00g7032019ddt4qekf7r",
"signature": "4f0afbfa4a5b324e7f456e19a962a066cdd43bca0cf27ed3fcd757d3eb606070",
"contentHash": "663b770ae6ee0a096cbb35d1affbd251efc4368bfd1141e14a45461f1d61d706",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc00g7031z19dd9nous33m",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-02761",
"moleculeId": "b0nn28tfehnf2z8y377pye19",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "b0nn28tfehnf2z8y377pye19",
"inchikey": "OACWEINCSHTDMF-PMACEKPBSA-N",
"smiles": "CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)N1CCN(C(=O)[C@H](CO)NC(=O)OC(C)(C)C)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00g7032119ddrhk9m4qz",
"routeId": "cmisc00g7032019ddt4qekf7r",
"moleculeId": "b0nn28tfehnf2z8y377pye19",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080318945A1;0173;648599\",\"rsmi\":\"O[C:24](=[O:25])[C@H:26]([CH2:27][OH:28])[NH:29][C:30](=[O:31])[O:32][C:33]([CH3:34])([CH3:35])[CH3:36].[CH3:1][CH:2]([CH3:3])[CH2:4][C@H:5]([NH:6][C:7](=[O:8])[c:9]1[cH:10][c:11]2[c:12]([cH:13][cH:14][cH:15][cH:16]2)[s:17]1)[C:18](=[O:19])[N:20]1[CH2:21][CH2:22][NH:23][CH2:37][CH2:38]1>CN1CCOCC1.ClCCCl.ClCCl.O=c1c2ccccc2nnn1O>[CH3:1][CH:2]([CH3:3])[CH2:4][C@H:5]([NH:6][C:7](=[O:8])[c:9]1[cH:10][c:11]2[c:12]([cH:13][cH:14][cH:15][cH:16]2)[s:17]1)[C:18](=[O:19])[N:20]1[CH2:21][CH2:22][N:23]([C:24](=[O:25])[C@H:26]([CH2:27][OH:28])[NH:29][C:30](=[O:31])[O:32][C:33]([CH3:34])([CH3:35])[CH3:36])[CH2:37][CH2:38]1\"}",
"molecule": {
"id": "b0nn28tfehnf2z8y377pye19",
"inchikey": "OACWEINCSHTDMF-PMACEKPBSA-N",
"smiles": "CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)N1CCN(C(=O)[C@H](CO)NC(=O)OC(C)(C)C)CC1"
},
"children": [
{
"id": "cmisc00g7032219ddlpmiipne",
"routeId": "cmisc00g7032019ddt4qekf7r",
"moleculeId": "l14dzwbipfy5e4mmdyncjjok",
"parentId": "cmisc00g7032119ddrhk9m4qz",
"isLeaf": true,
"reactionHash": null,
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"molecule": {
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"smiles": "CC(C)(C)OC(=O)N[C@@H](CO)C(=O)O"
},
"children": []
},
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080318945A1;0172;648598\",\"rsmi\":\"O=C(OCc1ccccc1)[N:23]1[CH2:22][CH2:21][N:20]([C:18]([C@H:5]([CH2:4][CH:2]([CH3:1])[CH3:3])[NH:6][C:7](=[O:8])[c:9]2[cH:10][c:11]3[c:12]([cH:13][cH:14][cH:15][cH:16]3)[s:17]2)=[O:19])[CH2:25][CH2:24]1>CCO.[Pd]>[CH3:1][CH:2]([CH3:3])[CH2:4][C@H:5]([NH:6][C:7](=[O:8])[c:9]1[cH:10][c:11]2[c:12]([cH:13][cH:14][cH:15][cH:16]2)[s:17]1)[C:18](=[O:19])[N:20]1[CH2:21][CH2:22][NH:23][CH2:24][CH2:25]1\"}",
"molecule": {
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"inchikey": "GBTVGOWZRWEVRL-HNNXBMFYSA-N",
"smiles": "CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)N1CCNCC1"
},
"children": [
{
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"template": null,
"metadata": "{\"ID\":\"US20080318945A1;0171;648597\",\"rsmi\":\"O[C:7](=[O:8])[c:9]1[cH:10][c:11]2[c:12]([cH:13][cH:14][cH:15][cH:16]2)[s:17]1.[CH3:1][CH:2]([CH3:3])[CH2:4][C@H:5]([NH2:6])[C:18](=[O:19])[N:20]1[CH2:21][CH2:22][N:23]([C:24](=[O:25])[O:26][CH2:27][c:28]2[cH:29][cH:30][cH:31][cH:32][cH:33]2)[CH2:34][CH2:35]1>CCCCCC.CCOC(C)=O.CN1CCOCC1.ClCCCl.ClCCl.O=c1c2ccccc2nnn1O>[CH3:1][CH:2]([CH3:3])[CH2:4][C@H:5]([NH:6][C:7](=[O:8])[c:9]1[cH:10][c:11]2[c:12]([cH:13][cH:14][cH:15][cH:16]2)[s:17]1)[C:18](=[O:19])[N:20]1[CH2:21][CH2:22][N:23]([C:24](=[O:25])[O:26][CH2:27][c:28]2[cH:29][cH:30][cH:31][cH:32][cH:33]2)[CH2:34][CH2:35]1\"}",
"molecule": {
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"smiles": "CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)N1CCN(C(=O)OCc2ccccc2)CC1"
},
"children": [
{
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"moleculeId": "b0ycfva4i9t3h9w0sc6hyrbj",
"parentId": "cmisc00g8032419ddn4e3u94l",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080318945A1;0170;648596\",\"rsmi\":\"CC(C)(C)OC(=O)[NH:6][C@@H:5]([CH2:4][CH:2]([CH3:1])[CH3:3])[C:7](=[O:8])[N:9]1[CH2:10][CH2:11][N:12]([C:13](=[O:14])[O:15][CH2:16][c:17]2[cH:18][cH:19][cH:20][cH:21][cH:22]2)[CH2:23][CH2:24]1>CO.Cl>[CH3:1][CH:2]([CH3:3])[CH2:4][C@H:5]([NH2:6])[C:7](=[O:8])[N:9]1[CH2:10][CH2:11][N:12]([C:13](=[O:14])[O:15][CH2:16][c:17]2[cH:18][cH:19][cH:20][cH:21][cH:22]2)[CH2:23][CH2:24]1\"}",
"molecule": {
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"inchikey": "OGQDQXUIZFUZJC-INIZCTEOSA-N",
"smiles": "CC(C)C[C@H](N)C(=O)N1CCN(C(=O)OCc2ccccc2)CC1"
},
"children": [
{
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"metadata": "{\"ID\":\"US20080318945A1;0169;648595\",\"rsmi\":\"O[C:14]([C@H:5]([CH2:4][CH:2]([CH3:1])[CH3:3])[NH:6][C:7](=[O:8])[O:9][C:10]([CH3:11])([CH3:12])[CH3:13])=[O:15].[NH:16]1[CH2:17][CH2:18][N:19]([C:20](=[O:21])[O:22][CH2:23][c:24]2[cH:25][cH:26][cH:27][cH:28][cH:29]2)[CH2:30][CH2:31]1>CCCCCC.CCOC(C)=O.CN1CCOCC1.ClCCCl.ClCCl.O=c1c2ccccc2nnn1O>[CH3:1][CH:2]([CH3:3])[CH2:4][C@H:5]([NH:6][C:7](=[O:8])[O:9][C:10]([CH3:11])([CH3:12])[CH3:13])[C:14](=[O:15])[N:16]1[CH2:17][CH2:18][N:19]([C:20](=[O:21])[O:22][CH2:23][c:24]2[cH:25][cH:26][cH:27][cH:28][cH:29]2)[CH2:30][CH2:31]1\"}",
"molecule": {
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"smiles": "CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCN(C(=O)OCc2ccccc2)CC1"
},
"children": [
{
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{
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}
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},
{
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}
]
}
]
}
}