Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(CC2CC2)c2ccccc2O[C@@H]1c1ccccc1
InChiKey
UGSSEUWKMGBZII-YCTYLWGJSA-N
Route Content Hash
5f3bd30360fcbe1a4ff95623b2e1bd42ec01134aa79e44edc363edef726ec16c
Route Signature
6486023cf24d18e77f9f046ada707ee40d7ff083cdb166c7cd7fa8b736571c43
Synthesis route with 5 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc088902m15iddb4sxeuqn",
"signature": "6486023cf24d18e77f9f046ada707ee40d7ff083cdb166c7cd7fa8b736571c43",
"contentHash": "5f3bd30360fcbe1a4ff95623b2e1bd42ec01134aa79e44edc363edef726ec16c",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisc088802m05iddgq6p1ce8",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-00676",
"moleculeId": "nshu94axh2zpjnzx6yb0u4oq",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "nshu94axh2zpjnzx6yb0u4oq",
"inchikey": "UGSSEUWKMGBZII-YCTYLWGJSA-N",
"smiles": "C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(CC2CC2)c2ccccc2O[C@@H]1c1ccccc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc088902m25iddcyvl1ata",
"routeId": "cmisc088902m15iddb4sxeuqn",
"moleculeId": "nshu94axh2zpjnzx6yb0u4oq",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100160627A1;0644;904491\",\"rsmi\":\"O[C:15]([C@H:2]([CH3:1])[NH:3][C:4](=[O:5])[CH2:6][c:7]1[cH:8][c:9]([F:10])[cH:11][c:12]([F:13])[cH:14]1)=[O:16].[NH2:17][C@@H:18]1[C:19](=[O:20])[N:21]([CH2:22][CH:23]2[CH2:24][CH2:25]2)[c:26]2[c:27]([cH:28][cH:29][cH:30][cH:31]2)[O:32][C@@H:33]1[c:34]1[cH:35][cH:36][cH:37][cH:38][cH:39]1>CCN=C=NCCCN(C)C.CN1CCOCC1.Cl.ClCCl.On1nnc2ccccc21>[CH3:1][C@H:2]([NH:3][C:4](=[O:5])[CH2:6][c:7]1[cH:8][c:9]([F:10])[cH:11][c:12]([F:13])[cH:14]1)[C:15](=[O:16])[NH:17][C@@H:18]1[C:19](=[O:20])[N:21]([CH2:22][CH:23]2[CH2:24][CH2:25]2)[c:26]2[c:27]([cH:28][cH:29][cH:30][cH:31]2)[O:32][C@@H:33]1[c:34]1[cH:35][cH:36][cH:37][cH:38][cH:39]1\"}",
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"smiles": "C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(CC2CC2)c2ccccc2O[C@@H]1c1ccccc1"
},
"children": [
{
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"metadata": "{\"ID\":\"US20100160627A1;0346;904454\",\"rsmi\":\"C[O:17][C:15]([C@H:2]([CH3:1])[NH:3][C:4](=[O:5])[CH2:6][c:7]1[cH:8][c:9]([F:10])[cH:11][c:12]([F:13])[cH:14]1)=[O:16]>C1COCCO1.O.[Li+].O>[CH3:1][C@H:2]([NH:3][C:4](=[O:5])[CH2:6][c:7]1[cH:8][c:9]([F:10])[cH:11][c:12]([F:13])[cH:14]1)[C:15](=[O:16])[OH:17]\"}",
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"smiles": "C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)O"
},
"children": [
{
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"template": null,
"metadata": "{\"ID\":\"US20100160627A1;0346;904453\",\"rsmi\":\"O[C:8](=[O:9])[CH2:10][c:11]1[cH:12][c:13]([F:14])[cH:15][c:16]([F:17])[cH:18]1.[CH3:1][O:2][C:3](=[O:4])[C@H:5]([CH3:6])[NH2:7]>CCN=C=NCCCN(C)C.CCOC(C)=O.CN1CCOCC1.Cl.Cl.ClCCl.On1nnc2ccccc21>[CH3:1][O:2][C:3](=[O:4])[C@H:5]([CH3:6])[NH:7][C:8](=[O:9])[CH2:10][c:11]1[cH:12][c:13]([F:14])[cH:15][c:16]([F:17])[cH:18]1\"}",
"molecule": {
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},
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{
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"isLeaf": true,
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"molecule": {
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"inchikey": "DWKPPFQULDPWHX-VKHMYHEASA-N",
"smiles": "COC(=O)[C@H](C)N"
},
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},
{
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"molecule": {
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"smiles": "O=C(O)Cc1cc(F)cc(F)c1"
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}
]
}
]
},
{
"id": "cmisc088a02m45idd18n7y89j",
"routeId": "cmisc088902m15iddb4sxeuqn",
"moleculeId": "gxummtovggjb231f1jomne89",
"parentId": "cmisc088902m25iddcyvl1ata",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100160627A1;0647;904493\",\"rsmi\":\"CC(C)(C)OC(=O)[NH:1][C@@H:2]1[C:3](=[O:4])[N:5]([CH2:6][CH:7]2[CH2:8][CH2:9]2)[c:10]2[c:11]([cH:12][cH:13][cH:14][cH:15]2)[O:16][C@@H:17]1[c:18]1[cH:19][cH:20][cH:21][cH:22][cH:23]1>ClCCl.O=C(O)C(F)(F)F>[NH2:1][C@@H:2]1[C:3](=[O:4])[N:5]([CH2:6][CH:7]2[CH2:8][CH2:9]2)[c:10]2[c:11]([cH:12][cH:13][cH:14][cH:15]2)[O:16][C@@H:17]1[c:18]1[cH:19][cH:20][cH:21][cH:22][cH:23]1\"}",
"molecule": {
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"smiles": "N[C@@H]1C(=O)N(CC2CC2)c2ccccc2O[C@@H]1c1ccccc1"
},
"children": [
{
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"metadata": "{\"ID\":\"US20100160627A1;0646;904492\",\"rsmi\":\"Br[CH2:13][CH:14]1[CH2:15][CH2:16]1.[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][C@@H:9]1[C:10](=[O:11])[NH:12][c:17]2[c:18]([cH:19][cH:20][cH:21][cH:22]2)[O:23][C@@H:24]1[c:25]1[cH:26][cH:27][cH:28][cH:29][cH:30]1>CN(C)C=O.O.O=C(O)O.[Cs+].[Cs+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][C@@H:9]1[C:10](=[O:11])[N:12]([CH2:13][CH:14]2[CH2:15][CH2:16]2)[c:17]2[c:18]([cH:19][cH:20][cH:21][cH:22]2)[O:23][C@@H:24]1[c:25]1[cH:26][cH:27][cH:28][cH:29][cH:30]1\"}",
"molecule": {
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{
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"molecule": {
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{
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"metadata": "{\"ID\":\"US20100160627A1;0625;904482\",\"rsmi\":\"CC(C)(C)OC(=O)O[C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7].[NH2:8][C@@H:9]1[C:10](=[O:11])[NH:12][c:13]2[c:14]([cH:15][cH:16][cH:17][cH:18]2)[O:19][C@@H:20]1[c:21]1[cH:22][cH:23][cH:24][cH:25][cH:26]1>CCN(CC)CC.ClCCl>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][C@@H:9]1[C:10](=[O:11])[NH:12][c:13]2[c:14]([cH:15][cH:16][cH:17][cH:18]2)[O:19][C@@H:20]1[c:21]1[cH:22][cH:23][cH:24][cH:25][cH:26]1\"}",
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{
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"metadata": "{\"ID\":\"US20100160627A1;0615;904477\",\"rsmi\":\"[N-]=[N+]=[N:1][C@@H:2]1[C:3](=[O:4])[NH:5][c:6]2[c:7]([cH:8][cH:9][cH:10][cH:11]2)[O:12][C@@H:13]1[c:14]1[cH:15][cH:16][cH:17][cH:18][cH:19]1>CCO.Cl.[Pd]>[NH2:1][C@@H:2]1[C:3](=[O:4])[NH:5][c:6]2[c:7]([cH:8][cH:9][cH:10][cH:11]2)[O:12][C@@H:13]1[c:14]1[cH:15][cH:16][cH:17][cH:18][cH:19]1\"}",
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}
}