Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOC(=O)c1ncc(Nc2nccc(N3C[C@H]4CC[C@@H](C3)N4C(=O)OC(C)(C)C)n2)cc1C
InChiKey
QWHMLKAMDHDWBM-HDICACEKSA-N
Route Content Hash
4df4ff1563bc83ce5b9633079cf11979bac2bf03405fed493d7254058dbe76a4
Route Signature
06d9bb3d244763496ddf8a45768f48fd8641fc69e7642b1403f61029db04c80a
Synthesis route with 3 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzwrs00d7zfdd1wtlrt9y",
"signature": "06d9bb3d244763496ddf8a45768f48fd8641fc69e7642b1403f61029db04c80a",
"contentHash": "4df4ff1563bc83ce5b9633079cf11979bac2bf03405fed493d7254058dbe76a4",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisbzwrs00d6zfddj72ochp5",
"benchmarkSetId": "cmisbzwn80000zfdd10l1xe0k",
"targetId": "n5-01194",
"moleculeId": "v64v826fao7znz73czkvc9z3",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "v64v826fao7znz73czkvc9z3",
"inchikey": "QWHMLKAMDHDWBM-HDICACEKSA-N",
"smiles": "CCOC(=O)c1ncc(Nc2nccc(N3C[C@H]4CC[C@@H](C3)N4C(=O)OC(C)(C)C)n2)cc1C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzwrt00d8zfdd7yt8kre5",
"routeId": "cmisbzwrs00d7zfdd1wtlrt9y",
"moleculeId": "v64v826fao7znz73czkvc9z3",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160052930A1;0601;1843548\",\"rsmi\":\"Cl[c:12]1[n:13][cH:14][cH:15][c:16]([N:17]2[CH2:18][C@H:19]3[CH2:20][CH2:21][C@@H:22]([CH2:23]2)[N:24]3[C:25](=[O:26])[O:27][C:28]([CH3:29])([CH3:30])[CH3:31])[n:32]1.[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([CH3:8])[cH:9][c:10]([NH2:11])[cH:33][n:34]1>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([CH3:8])[cH:9][c:10]([NH:11][c:12]2[n:13][cH:14][cH:15][c:16]([N:17]3[CH2:18][C@@H:19]4[CH2:20][CH2:21][C@H:22]([CH2:23]3)[N:24]4[C:25](=[O:26])[O:27][C:28]([CH3:29])([CH3:30])[CH3:31])[n:32]2)[cH:33][n:34]1\"}",
"molecule": {
"id": "v64v826fao7znz73czkvc9z3",
"inchikey": "QWHMLKAMDHDWBM-HDICACEKSA-N",
"smiles": "CCOC(=O)c1ncc(Nc2nccc(N3C[C@H]4CC[C@@H](C3)N4C(=O)OC(C)(C)C)n2)cc1C"
},
"children": [
{
"id": "cmisbzwrt00d9zfdd1f2sn2pa",
"routeId": "cmisbzwrs00d7zfdd1wtlrt9y",
"moleculeId": "ett0y6q0sfd68nzv87doih71",
"parentId": "cmisbzwrt00d8zfdd7yt8kre5",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160052930A1;0602;1843549\",\"rsmi\":\"Cl[c:15]1[n:16][c:17]([Cl:18])[n:19][cH:20][cH:21]1.[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[C@H:9]2[CH2:10][CH2:11][C@@H:12]1[CH2:13][NH:14][CH2:22]2>CO>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[C@H:9]2[CH2:10][CH2:11][C@@H:12]1[CH2:13][N:14]([c:15]1[n:16][c:17]([Cl:18])[n:19][cH:20][cH:21]1)[CH2:22]2\"}",
"molecule": {
"id": "ett0y6q0sfd68nzv87doih71",
"inchikey": "OECIBZZKIXVOKZ-PHIMTYICSA-N",
"smiles": "CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CN(c1ccnc(Cl)n1)C2"
},
"children": [
{
"id": "cmisbzwrt00dbzfddeb7b7hnl",
"routeId": "cmisbzwrs00d7zfdd1wtlrt9y",
"moleculeId": "yzpre4z3fzdh8vecuwtud2qk",
"parentId": "cmisbzwrt00d9zfdd1f2sn2pa",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160052930A1;0605;1843550\",\"rsmi\":\"c1ccc(C[N:14]2[CH2:13][C@@H:12]3[N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[C@@H:9]([CH2:10][CH2:11]3)[CH2:15]2)cc1>CO.[Pd]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[C@H:9]2[CH2:10][CH2:11][C@@H:12]1[CH2:13][NH:14][CH2:15]2\"}",
"molecule": {
"id": "yzpre4z3fzdh8vecuwtud2qk",
"inchikey": "HNINFCBLGHCFOJ-DTORHVGOSA-N",
"smiles": "CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CNC2"
},
"children": [
{
"id": "cmisbzwru00dezfddagmd7xx2",
"routeId": "cmisbzwrs00d7zfdd1wtlrt9y",
"moleculeId": "pineja8w6f1dlm2wsjjrdhol",
"parentId": "cmisbzwrt00dbzfddeb7b7hnl",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "pineja8w6f1dlm2wsjjrdhol",
"inchikey": "IOPMFGUNMBWHIS-IYBDPMFKSA-N",
"smiles": "CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CN(Cc1ccccc1)C2"
},
"children": []
}
]
},
{
"id": "cmisbzwru00dczfddrhv54bjg",
"routeId": "cmisbzwrs00d7zfdd1wtlrt9y",
"moleculeId": "qjtwukkrny5wal6i480tkaj9",
"parentId": "cmisbzwrt00d9zfdd1f2sn2pa",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qjtwukkrny5wal6i480tkaj9",
"inchikey": "BTTNYQZNBZNDOR-UHFFFAOYSA-N",
"smiles": "Clc1ccnc(Cl)n1"
},
"children": []
}
]
},
{
"id": "cmisbzwrt00dazfdd6ok10qdp",
"routeId": "cmisbzwrs00d7zfdd1wtlrt9y",
"moleculeId": "rs3ogzxh50025ryt1wkjbtgp",
"parentId": "cmisbzwrt00d8zfdd7yt8kre5",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160052930A1;0612;1843552\",\"rsmi\":\"O=[N+:10]([O-])[c:9]1[cH:8][n:7][c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[c:12]([CH3:13])[cH:11]1>CCO.[Pd]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[n:7][cH:8][c:9]([NH2:10])[cH:11][c:12]1[CH3:13]\"}",
"molecule": {
"id": "rs3ogzxh50025ryt1wkjbtgp",
"inchikey": "LILIXCUOLXPXGC-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1ncc(N)cc1C"
},
"children": [
{
"id": "cmisbzwru00ddzfddfykwh906",
"routeId": "cmisbzwrs00d7zfdd1wtlrt9y",
"moleculeId": "p9fpeu26pc3bm0qn15od7t5t",
"parentId": "cmisbzwrt00dazfdd6ok10qdp",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160052930A1;0624;1843557\",\"rsmi\":\"N#[C:4][c:6]1[n:7][cH:8][c:9]([N+:10](=[O:11])[O-:12])[cH:13][c:14]1[CH3:15].O=S(O)(O)=[O:5].[CH3:1][CH2:2][OH:3]>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[n:7][cH:8][c:9]([N+:10](=[O:11])[O-:12])[cH:13][c:14]1[CH3:15]\"}",
"molecule": {
"id": "p9fpeu26pc3bm0qn15od7t5t",
"inchikey": "NFNYNFQPOYCXBK-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1ncc([N+](=O)[O-])cc1C"
},
"children": [
{
"id": "cmisbzwru00dfzfdd1kqe4qg8",
"routeId": "cmisbzwrs00d7zfdd1wtlrt9y",
"moleculeId": "i509yw5f6p415a6f7h630qex",
"parentId": "cmisbzwru00ddzfddfykwh906",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "i509yw5f6p415a6f7h630qex",
"inchikey": "LFQSCWFLJHTTHZ-UHFFFAOYSA-N",
"smiles": "CCO"
},
"children": []
},
{
"id": "cmisbzwru00dgzfddp7jzedxb",
"routeId": "cmisbzwrs00d7zfdd1wtlrt9y",
"moleculeId": "zc6cdcvw4m8797jr33a8wyj6",
"parentId": "cmisbzwru00ddzfddfykwh906",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "zc6cdcvw4m8797jr33a8wyj6",
"inchikey": "KMSQJNWARXZFII-UHFFFAOYSA-N",
"smiles": "Cc1cc([N+](=O)[O-])cnc1C#N"
},
"children": []
},
{
"id": "cmisbzwru00dhzfddyjwx3gif",
"routeId": "cmisbzwrs00d7zfdd1wtlrt9y",
"moleculeId": "en60sugxvljwzuvowb7ulln3",
"parentId": "cmisbzwru00ddzfddfykwh906",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "en60sugxvljwzuvowb7ulln3",
"inchikey": "QAOWNCQODCNURD-UHFFFAOYSA-N",
"smiles": "O=S(=O)(O)O"
},
"children": []
}
]
}
]
}
]
}
}