Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(O)CCNC(=O)c1nc(-c2ccncc2)c2c(cc(-c3ccccc3)c(=O)n2CC2CCCCC2)c1O
InChiKey
RFVNQAMOYXFKFN-UHFFFAOYSA-N
Route Content Hash
948dc74bacc38696775b62a12e8260b2a3258876b2f68c2b6d061a6ed8c980f3
Route Signature
566fdf28faac1d9dd7894688e2d9dc88f4faf6873e8a7e870ee2342a9bad7643
Synthesis route with 8 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc03zu000j3odd1ilo0zyu",
"signature": "566fdf28faac1d9dd7894688e2d9dc88f4faf6873e8a7e870ee2342a9bad7643",
"contentHash": "948dc74bacc38696775b62a12e8260b2a3258876b2f68c2b6d061a6ed8c980f3",
"length": 8,
"isConvergent": false
},
"target": {
"id": "cmisc03zu000i3odd2p5wkmla",
"benchmarkSetId": "cmisc03z600003oddt8xnrkvq",
"targetId": "n5-00005",
"moleculeId": "ysfofd2uz43j4wlxp78qpmkh",
"routeLength": 8,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "ysfofd2uz43j4wlxp78qpmkh",
"inchikey": "RFVNQAMOYXFKFN-UHFFFAOYSA-N",
"smiles": "O=C(O)CCNC(=O)c1nc(-c2ccncc2)c2c(cc(-c3ccccc3)c(=O)n2CC2CCCCC2)c1O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc03zx000k3oddxdtbreyq",
"routeId": "cmisc03zu000j3odd1ilo0zyu",
"moleculeId": "ysfofd2uz43j4wlxp78qpmkh",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08921389B2;0883;1560159\",\"rsmi\":\"CO[C:7](=[O:8])[c:9]1[n:10][c:11](-[c:12]2[cH:13][cH:14][n:15][cH:16][cH:17]2)[c:18]2[c:19]([c:20]1[OH:21])[cH:22][c:23](-[c:24]1[cH:25][cH:26][cH:27][cH:28][cH:29]1)[c:30](=[O:31])[n:32]2[CH2:33][CH:34]1[CH2:35][CH2:36][CH2:37][CH2:38][CH2:39]1.[O:1]=[C:2]([OH:3])[CH2:4][CH2:5][NH2:6]>CO.O=C(O)O.[Na+].[Na+]>[O:1]=[C:2]([OH:3])[CH2:4][CH2:5][NH:6][C:7](=[O:8])[c:9]1[n:10][c:11](-[c:12]2[cH:13][cH:14][n:15][cH:16][cH:17]2)[c:18]2[c:19]([c:20]1[OH:21])[cH:22][c:23](-[c:24]1[cH:25][cH:26][cH:27][cH:28][cH:29]1)[c:30](=[O:31])[n:32]2[CH2:33][CH:34]1[CH2:35][CH2:36][CH2:37][CH2:38][CH2:39]1\"}",
"molecule": {
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"smiles": "O=C(O)CCNC(=O)c1nc(-c2ccncc2)c2c(cc(-c3ccccc3)c(=O)n2CC2CCCCC2)c1O"
},
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"metadata": "{\"ID\":\"US08921389B2;0882;1560158\",\"rsmi\":\"Br[c:7]1[n:6][c:5]([C:3]([O:2][CH3:1])=[O:4])[c:16]([OH:17])[c:15]2[c:14]1[n:28]([CH2:29][CH:30]1[CH2:31][CH2:32][CH2:33][CH2:34][CH2:35]1)[c:26](=[O:27])[c:19](-[c:20]1[cH:21][cH:22][cH:23][cH:24][cH:25]1)[cH:18]2.CCCC[Sn](CCCC)(CCCC)[c:8]1[cH:9][cH:10][n:11][cH:12][cH:13]1>CCOC(C)=O.CN(C)C=O.Cl.Cl[Pd](Cl)([PH](c1ccccc1)(c1ccccc1)c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1.O.Cl.[Na+]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[n:6][c:7](-[c:8]2[cH:9][cH:10][n:11][cH:12][cH:13]2)[c:14]2[c:15]([c:16]1[OH:17])[cH:18][c:19](-[c:20]1[cH:21][cH:22][cH:23][cH:24][cH:25]1)[c:26](=[O:27])[n:28]2[CH2:29][CH:30]1[CH2:31][CH2:32][CH2:33][CH2:34][CH2:35]1\"}",
"molecule": {
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},
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{
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},
"children": [
{
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"metadata": "{\"ID\":\"US08921389B2;0772;1560054\",\"rsmi\":\"Br[c:13]1[cH:12][c:9]2[c:8]([cH:7][n:6][c:5]([C:3]([O:2][CH3:1])=[O:4])[c:10]2[OH:11])[n:22]([CH2:23][CH:24]2[CH2:25][CH2:26][CH2:27][CH2:28][CH2:29]2)[c:20]1=[O:21].CCCC[Sn](CCCC)(CCCC)[c:14]1[cH:15][cH:16][cH:17][cH:18][cH:19]1>CCOC(C)=O.CN(C)C=O.Cl.Cl[Pd](Cl)([PH](c1ccccc1)(c1ccccc1)c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1.O>[CH3:1][O:2][C:3](=[O:4])[c:5]1[n:6][cH:7][c:8]2[c:9]([c:10]1[OH:11])[cH:12][c:13](-[c:14]1[cH:15][cH:16][cH:17][cH:18][cH:19]1)[c:20](=[O:21])[n:22]2[CH2:23][CH:24]1[CH2:25][CH2:26][CH2:27][CH2:28][CH2:29]1\"}",
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{
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}