Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(=O)Nc1cc(Oc2ccc(NC(=O)Nc3ccccc3)cc2)ncn1
InChiKey
OOEMGFXLIPOANI-UHFFFAOYSA-N
Route Content Hash
ba958376dad5bc1f41e1fb08f16e92d61a2cc0b8cc4e160ac7253b244c1c7142
Route Signature
d5377271986a2c2689bc37c33b01927f64a7da4071e1e8342f007728eae0665f
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": "cmisc00gx034q19dd9sqrlgmw",
"signature": "d5377271986a2c2689bc37c33b01927f64a7da4071e1e8342f007728eae0665f",
"contentHash": "ba958376dad5bc1f41e1fb08f16e92d61a2cc0b8cc4e160ac7253b244c1c7142",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc00gx034p19ddmmhkz4ot",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-01593",
"moleculeId": "p9lkzij3l2ulbni5zi5rg5xx",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "p9lkzij3l2ulbni5zi5rg5xx",
"inchikey": "OOEMGFXLIPOANI-UHFFFAOYSA-N",
"smiles": "CC(=O)Nc1cc(Oc2ccc(NC(=O)Nc3ccccc3)cc2)ncn1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00gy034r19dd2rwe06ve",
"routeId": "cmisc00gx034q19dd9sqrlgmw",
"moleculeId": "p9lkzij3l2ulbni5zi5rg5xx",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100197911A1;2327;923781\",\"rsmi\":\"CC(=O)O[C:2]([CH3:1])=[O:3].[NH2:4][c:5]1[n:6][cH:7][n:8][c:9]([O:10][c:11]2[cH:12][cH:13][c:14]([NH:15][C:16](=[O:17])[NH:18][c:19]3[cH:20][cH:21][cH:22][cH:23][cH:24]3)[cH:25][cH:26]2)[cH:27]1>O.c1ccncc1>[CH3:1][C:2](=[O:3])[NH:4][c:5]1[n:6][cH:7][n:8][c:9]([O:10][c:11]2[cH:12][cH:13][c:14]([NH:15][C:16](=[O:17])[NH:18][c:19]3[cH:20][cH:21][cH:22][cH:23][cH:24]3)[cH:25][cH:26]2)[cH:27]1\"}",
"molecule": {
"id": "p9lkzij3l2ulbni5zi5rg5xx",
"inchikey": "OOEMGFXLIPOANI-UHFFFAOYSA-N",
"smiles": "CC(=O)Nc1cc(Oc2ccc(NC(=O)Nc3ccccc3)cc2)ncn1"
},
"children": [
{
"id": "cmisc00gy034s19ddfhx4kb3g",
"routeId": "cmisc00gx034q19dd9sqrlgmw",
"moleculeId": "m90p2lk96ygqofdrus740mq1",
"parentId": "cmisc00gy034r19dd2rwe06ve",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "m90p2lk96ygqofdrus740mq1",
"inchikey": "WFDIJRYMOXRFFG-UHFFFAOYSA-N",
"smiles": "CC(=O)OC(C)=O"
},
"children": []
},
{
"id": "cmisc00gy034t19ddffmd23zf",
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"moleculeId": "r28o2lwyi7e2timy058z3dro",
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100197911A1;2318;923777\",\"rsmi\":\"[C:11](=[O:12])=[N:13][c:14]1[cH:15][cH:16][cH:17][cH:18][cH:19]1.[NH2:1][c:2]1[cH:3][c:4]([O:5][c:6]2[cH:7][cH:8][c:9]([NH2:10])[cH:20][cH:21]2)[n:22][cH:23][n:24]1>CCCCCC.CCOC(C)=O.CN(C)C=O.O>[NH2:1][c:2]1[cH:3][c:4]([O:5][c:6]2[cH:7][cH:8][c:9]([NH:10][C:11](=[O:12])[NH:13][c:14]3[cH:15][cH:16][cH:17][cH:18][cH:19]3)[cH:20][cH:21]2)[n:22][cH:23][n:24]1\"}",
"molecule": {
"id": "r28o2lwyi7e2timy058z3dro",
"inchikey": "GEIMDAARFDIILI-UHFFFAOYSA-N",
"smiles": "Nc1cc(Oc2ccc(NC(=O)Nc3ccccc3)cc2)ncn1"
},
"children": [
{
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"moleculeId": "ud8ha09fz8kjax60154vt2b3",
"parentId": "cmisc00gy034t19ddffmd23zf",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100197911A1;2325;923780\",\"rsmi\":\"O=[N+:1]([O-])[c:2]1[cH:3][cH:4][c:5]([O:6][c:7]2[cH:8][c:9]([NH2:10])[n:11][cH:12][n:13]2)[cH:14][cH:15]1>CCO.O.Cl.[Fe].N>[NH2:1][c:2]1[cH:3][cH:4][c:5]([O:6][c:7]2[cH:8][c:9]([NH2:10])[n:11][cH:12][n:13]2)[cH:14][cH:15]1\"}",
"molecule": {
"id": "ud8ha09fz8kjax60154vt2b3",
"inchikey": "KVLGPVUVQGKLDH-UHFFFAOYSA-N",
"smiles": "Nc1ccc(Oc2cc(N)ncn2)cc1"
},
"children": [
{
"id": "cmisc00gz034w19dd8gf8i6ym",
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"metadata": "{\"ID\":\"US20100197911A1;2323;923779\",\"rsmi\":\"Cl[c:2]1[n:3][cH:4][n:5][c:6]([O:7][c:8]2[cH:9][cH:10][c:11]([N+:12](=[O:13])[O-:14])[cH:15][cH:16]2)[cH:17]1.[NH3:1]>CCCCCC.CCO.CCOC(C)=O.O>[NH2:1][c:2]1[n:3][cH:4][n:5][c:6]([O:7][c:8]2[cH:9][cH:10][c:11]([N+:12](=[O:13])[O-:14])[cH:15][cH:16]2)[cH:17]1\"}",
"molecule": {
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"inchikey": "ASLMCNIFOSOQPE-UHFFFAOYSA-N",
"smiles": "Nc1cc(Oc2ccc([N+](=O)[O-])cc2)ncn1"
},
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{
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"isLeaf": true,
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"metadata": null,
"molecule": {
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"smiles": "N"
},
"children": []
},
{
"id": "cmisc00gz034y19ddm2sblpk4",
"routeId": "cmisc00gx034q19dd9sqrlgmw",
"moleculeId": "f6uepfhb47xiwka5yc2rglf9",
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100197911A1;0471;923494\",\"rsmi\":\"Cl[c:9]1[n:10][cH:11][n:12][c:13]([Cl:14])[cH:15]1.[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][cH:6][c:7]([OH:8])[cH:16][cH:17]1>O.Cl.[HH].[Na+].[Na+]>[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][cH:6][c:7]([O:8][c:9]2[n:10][cH:11][n:12][c:13]([Cl:14])[cH:15]2)[cH:16][cH:17]1\"}",
"molecule": {
"id": "f6uepfhb47xiwka5yc2rglf9",
"inchikey": "TZXIWIUCQFFQDT-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc(Oc2cc(Cl)ncn2)cc1"
},
"children": [
{
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"molecule": {
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"inchikey": "XJPZKYIHCLDXST-UHFFFAOYSA-N",
"smiles": "Clc1cc(Cl)ncn1"
},
"children": []
},
{
"id": "cmisc00gz035019ddt88igg1u",
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"reactionHash": null,
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"metadata": null,
"molecule": {
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"smiles": "O=[N+]([O-])c1ccc(O)cc1"
},
"children": []
}
]
}
]
}
]
},
{
"id": "cmisc00gy034v19ddnyic2wdl",
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"metadata": null,
"molecule": {
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"smiles": "O=C=Nc1ccccc1"
},
"children": []
}
]
}
]
}
}