Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN1C(=O)CC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CC1=O
InChiKey
ZJESLKXOBQREAT-UHFFFAOYSA-N
Route Content Hash
8541781deee1a9e48ff6a92b68898569aca63179e54ffd87ebc9decee03183ce
Route Signature
94c05c539cf8e03d688a8013383e43c45dafbae9956bb00d960af631fc659bde
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": "cmisc0amh02q37qdda37ihg3k",
"signature": "94c05c539cf8e03d688a8013383e43c45dafbae9956bb00d960af631fc659bde",
"contentHash": "8541781deee1a9e48ff6a92b68898569aca63179e54ffd87ebc9decee03183ce",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0amh02q27qddtllo1d42",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-04339",
"moleculeId": "aczn9094thxlk9w8xryxmyui",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "aczn9094thxlk9w8xryxmyui",
"inchikey": "ZJESLKXOBQREAT-UHFFFAOYSA-N",
"smiles": "CN1C(=O)CC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CC1=O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0amh02q47qddu06xcezs",
"routeId": "cmisc0amh02q37qdda37ihg3k",
"moleculeId": "aczn9094thxlk9w8xryxmyui",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140243382A1;0296;1572165\",\"rsmi\":\"C[Si](C)(C)CCOC[n:26]1[c:20]([C:18]([NH:17][c:16]2[c:9]([C:10]3=[CH:11][CH2:12][CH2:13][CH2:14][CH2:15]3)[cH:8][c:7]([CH:6]3[CH2:5][C:3](=[O:4])[N:2]([CH3:1])[C:30](=[O:31])[CH2:29]3)[cH:28][cH:27]2)=[O:19])[n:21][c:22]([C:23]#[N:24])[cH:25]1>CO.ClCCl.O=C(O)C(F)(F)F>[CH3:1][N:2]1[C:3](=[O:4])[CH2:5][CH:6]([c:7]2[cH:8][c:9]([C:10]3=[CH:11][CH2:12][CH2:13][CH2:14][CH2:15]3)[c:16]([NH:17][C:18](=[O:19])[c:20]3[n:21][c:22]([C:23]#[N:24])[cH:25][nH:26]3)[cH:27][cH:28]2)[CH2:29][C:30]1=[O:31]\"}",
"molecule": {
"id": "aczn9094thxlk9w8xryxmyui",
"inchikey": "ZJESLKXOBQREAT-UHFFFAOYSA-N",
"smiles": "CN1C(=O)CC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CC1=O"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140243382A1;0295;1572164\",\"rsmi\":\"[CH3:1][N:2]1[C:3](=[O:4])[CH2:5][CH:6]([c:7]2[cH:8][c:9]([C:10]3=[CH:11][CH2:12][CH2:13][CH2:14][CH2:15]3)[c:16]([NH2:17])[cH:35][cH:36]2)[CH2:37][C:38]1=[O:39].O[C:18](=[O:19])[c:20]1[n:21][c:22]([C:23]#[N:24])[cH:25][n:26]1[CH2:27][O:28][CH2:29][CH2:30][Si:31]([CH3:32])([CH3:33])[CH3:34]>Br[P+](N1CCCC1)(N1CCCC1)N1CCCC1.CCN(C(C)C)C(C)C.ClCCl.F[PH](F)(F)(F)(F)F.[K+]>[CH3:1][N:2]1[C:3](=[O:4])[CH2:5][CH:6]([c:7]2[cH:8][c:9]([C:10]3=[CH:11][CH2:12][CH2:13][CH2:14][CH2:15]3)[c:16]([NH:17][C:18](=[O:19])[c:20]3[n:21][c:22]([C:23]#[N:24])[cH:25][n:26]3[CH2:27][O:28][CH2:29][CH2:30][Si:31]([CH3:32])([CH3:33])[CH3:34])[cH:35][cH:36]2)[CH2:37][C:38]1=[O:39]\"}",
"molecule": {
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"inchikey": "IRLYOMTVUXYIIV-UHFFFAOYSA-N",
"smiles": "CN1C(=O)CC(c2ccc(NC(=O)c3nc(C#N)cn3COCC[Si](C)(C)C)c(C3=CCCCC3)c2)CC1=O"
},
"children": [
{
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"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140243382A1;0293;1572163\",\"rsmi\":\"Br[c:9]1[cH:8][c:7]([CH:6]2[CH2:5][C:3](=[O:4])[N:2]([CH3:1])[C:21](=[O:22])[CH2:20]2)[cH:19][cH:18][c:16]1[NH2:17].OB(O)[C:10]1=[CH:11][CH2:12][CH2:13][CH2:14][CH2:15]1>C1COCCO1.CC(=O)O.CC(=O)O.CCOC(C)=O.Cc1ccccc1.O=P(O)(O)O.[K+].[K+].[K+].[Pd+2].c1ccc(-c2ccccc2P(C2CCCCC2)C2CCCCC2)cc1>[CH3:1][N:2]1[C:3](=[O:4])[CH2:5][CH:6]([c:7]2[cH:8][c:9]([C:10]3=[CH:11][CH2:12][CH2:13][CH2:14][CH2:15]3)[c:16]([NH2:17])[cH:18][cH:19]2)[CH2:20][C:21]1=[O:22]\"}",
"molecule": {
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"smiles": "CN1C(=O)CC(c2ccc(N)c(C3=CCCCC3)c2)CC1=O"
},
"children": [
{
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"metadata": "{\"ID\":\"US20140243382A1;0291;1572162\",\"rsmi\":\"O=C1CCC(=O)N1[Br:10].[CH3:1][N:2]1[C:3](=[O:4])[CH2:5][CH:6]([c:7]2[cH:8][cH:9][c:11]([NH2:12])[cH:13][cH:14]2)[CH2:15][C:16]1=[O:17]>ClCCl>[CH3:1][N:2]1[C:3](=[O:4])[CH2:5][CH:6]([c:7]2[cH:8][c:9]([Br:10])[c:11]([NH2:12])[cH:13][cH:14]2)[CH2:15][C:16]1=[O:17]\"}",
"molecule": {
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"inchikey": "RBDOGCCROYAPSW-UHFFFAOYSA-N",
"smiles": "CN1C(=O)CC(c2ccc(N)c(Br)c2)CC1=O"
},
"children": [
{
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"metadata": "{\"ID\":\"US20140243382A1;0289;1572161\",\"rsmi\":\"O=[N+:11]([O-])[c:10]1[cH:9][cH:8][c:7]([CH:6]2[CH2:5][C:3](=[O:4])[N:2]([CH3:1])[C:15](=[O:16])[CH2:14]2)[cH:13][cH:12]1>CO.[Pd]>[CH3:1][N:2]1[C:3](=[O:4])[CH2:5][CH:6]([c:7]2[cH:8][cH:9][c:10]([NH2:11])[cH:12][cH:13]2)[CH2:14][C:15]1=[O:16]\"}",
"molecule": {
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},
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"molecule": {
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"smiles": "CN1C(=O)CC(c2ccc([N+](=O)[O-])cc2)CC1=O"
},
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}
]
},
{
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"molecule": {
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"smiles": "O=C1CCC(=O)N1Br"
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{
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"molecule": {
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"smiles": "OB(O)C1=CCCCC1"
},
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}
]
},
{
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},
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}
]
}
]
}
}