Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
N#Cc1cc(Cl)cc(Oc2c(Cl)ccc3[nH]cnc23)c1
InChiKey
DJEGBPYPWMKTHF-UHFFFAOYSA-N
Route Content Hash
59c68f9e0721f35835836f9ecc66fba450a3011197cf48d07ffce4d96a4747aa
Route Signature
6138606940d9f2b28c216e661a196b0858a33c4239dfb47f8bd1c621ae048c80
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": "cmisc00bq02jy19ddgtr7d2bi",
"signature": "6138606940d9f2b28c216e661a196b0858a33c4239dfb47f8bd1c621ae048c80",
"contentHash": "59c68f9e0721f35835836f9ecc66fba450a3011197cf48d07ffce4d96a4747aa",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0ajn02ew7qdd50nc8y3h",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00423",
"moleculeId": "m9q9xyx16c7q4f12n7gntlpc",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "m9q9xyx16c7q4f12n7gntlpc",
"inchikey": "DJEGBPYPWMKTHF-UHFFFAOYSA-N",
"smiles": "N#Cc1cc(Cl)cc(Oc2c(Cl)ccc3[nH]cnc23)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00br02jz19ddpos1q45q",
"routeId": "cmisc00bq02jy19ddgtr7d2bi",
"moleculeId": "m9q9xyx16c7q4f12n7gntlpc",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100286192A1;0661;971675\",\"rsmi\":\"Br[c:3]1[cH:4][c:5]([Cl:6])[cH:7][c:8]([O:9][c:10]2[c:11]([Cl:12])[cH:13][cH:14][c:15]3[c:16]2[n:17][cH:18][nH:19]3)[cH:20]1.[N:1]#[CH:2]>CN(C)C=O.C#N.[Zn+2]>[N:1]#[C:2][c:3]1[cH:4][c:5]([Cl:6])[cH:7][c:8]([O:9][c:10]2[c:11]([Cl:12])[cH:13][cH:14][c:15]3[c:16]2[n:17][cH:18][nH:19]3)[cH:20]1\"}",
"molecule": {
"id": "m9q9xyx16c7q4f12n7gntlpc",
"inchikey": "DJEGBPYPWMKTHF-UHFFFAOYSA-N",
"smiles": "N#Cc1cc(Cl)cc(Oc2c(Cl)ccc3[nH]cnc23)c1"
},
"children": [
{
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"moleculeId": "uv4qslbqo8dw8dzw5wytn3fr",
"parentId": "cmisc00br02jz19ddpos1q45q",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "uv4qslbqo8dw8dzw5wytn3fr",
"inchikey": "LELOWRISYMNNSU-UHFFFAOYSA-N",
"smiles": "C#N"
},
"children": []
},
{
"id": "cmisc00br02k119ddbkj6919w",
"routeId": "cmisc00bq02jy19ddgtr7d2bi",
"moleculeId": "vp06utblr8ncmoc4cvezjc3d",
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100286192A1;0660;971674\",\"rsmi\":\"O=[CH:14]O.[Cl:1][c:2]1[cH:3][c:4]([O:5][c:6]2[c:7]([Cl:8])[cH:9][cH:10][c:11]([NH2:15])[c:12]2[NH2:13])[cH:16][c:17]([Br:18])[cH:19]1>>[Cl:1][c:2]1[cH:3][c:4]([O:5][c:6]2[c:7]([Cl:8])[cH:9][cH:10][c:11]3[c:12]2[n:13][cH:14][nH:15]3)[cH:16][c:17]([Br:18])[cH:19]1\"}",
"molecule": {
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"inchikey": "UZCPNZFOEFSAOY-UHFFFAOYSA-N",
"smiles": "Clc1cc(Br)cc(Oc2c(Cl)ccc3[nH]cnc23)c1"
},
"children": [
{
"id": "cmisc00br02k219ddog48i7l8",
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"moleculeId": "g1mts5whtommujicjoa7d8eo",
"parentId": "cmisc00br02k119ddbkj6919w",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100286192A1;0647;971666\",\"rsmi\":\"O=[N+:18]([O-])[c:17]1[c:2]([NH2:1])[cH:3][cH:4][c:5]([Cl:6])[c:7]1[O:8][c:9]1[cH:10][c:11]([Br:12])[cH:13][c:14]([Cl:15])[cH:16]1>CO.Cl[Sn]Cl.N#N.O.O>[NH2:1][c:2]1[cH:3][cH:4][c:5]([Cl:6])[c:7]([O:8][c:9]2[cH:10][c:11]([Br:12])[cH:13][c:14]([Cl:15])[cH:16]2)[c:17]1[NH2:18]\"}",
"molecule": {
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"inchikey": "XPQQSMRRLRIVFS-UHFFFAOYSA-N",
"smiles": "Nc1ccc(Cl)c(Oc2cc(Cl)cc(Br)c2)c1N"
},
"children": [
{
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"parentId": "cmisc00br02k219ddog48i7l8",
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"reactionHash": null,
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"metadata": "{\"ID\":\"US20100286192A1;0646;971665\",\"rsmi\":\"C[N+](C)(C)[NH2:1].[cH:2]1[c:3]([N+:4](=[O:5])[O-:6])[c:7]([O:8][c:9]2[cH:10][c:11]([Br:12])[cH:13][c:14]([Cl:15])[cH:16]2)[c:17]([Cl:18])[cH:19][cH:20]1>CC(C)(C)O.CN(C)C=O.Cl[Cu].I.[K+]>[NH2:1][c:2]1[c:3]([N+:4](=[O:5])[O-:6])[c:7]([O:8][c:9]2[cH:10][c:11]([Br:12])[cH:13][c:14]([Cl:15])[cH:16]2)[c:17]([Cl:18])[cH:19][cH:20]1\"}",
"molecule": {
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"inchikey": "DZNKJRQCMXHKHU-UHFFFAOYSA-N",
"smiles": "Nc1ccc(Cl)c(Oc2cc(Cl)cc(Br)c2)c1[N+](=O)[O-]"
},
"children": [
{
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"moleculeId": "mx2md59xase3grnogdfvgu0z",
"parentId": "cmisc00bs02k419ddqlf04dxv",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "mx2md59xase3grnogdfvgu0z",
"inchikey": "ZSXLAJUILPSSLE-UHFFFAOYSA-N",
"smiles": "C[N+](C)(C)N"
},
"children": []
},
{
"id": "cmisc00bs02k619ddh1zewkpc",
"routeId": "cmisc00bq02jy19ddgtr7d2bi",
"moleculeId": "nzfqhyp0ze74gjcisie9i4bu",
"parentId": "cmisc00bs02k419ddqlf04dxv",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100286192A1;0645;971664\",\"rsmi\":\"Cl[c:10]1[c:4]([N+:2](=[O:1])[O-:3])[cH:5][cH:6][cH:7][c:8]1[Cl:9].[OH:11][c:12]1[cH:13][c:14]([Br:15])[cH:16][c:17]([Cl:18])[cH:19]1>CN1CCCC1=O.O=C(O)O.Cl.[K+].[K+].N>[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][cH:6][cH:7][c:8]([Cl:9])[c:10]1[O:11][c:12]1[cH:13][c:14]([Br:15])[cH:16][c:17]([Cl:18])[cH:19]1\"}",
"molecule": {
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"inchikey": "AETWZMQAYAKLNR-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1cccc(Cl)c1Oc1cc(Cl)cc(Br)c1"
},
"children": [
{
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"molecule": {
"id": "q1c0fnnlg7v98hxv1sddwq8p",
"inchikey": "CMVQZRLQEOAYSW-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1cccc(Cl)c1Cl"
},
"children": []
},
{
"id": "cmisc00bs02k819ddaexs89lq",
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"moleculeId": "kiqnxu226yzteot680m5x41h",
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"molecule": {
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"inchikey": "GMGWXLPFRHYWAS-UHFFFAOYSA-N",
"smiles": "Oc1cc(Cl)cc(Br)c1"
},
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}
]
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]
}
]
},
{
"id": "cmisc00br02k319dd60mkj4i8",
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"moleculeId": "dyeojncnbz3zhmr7p10rfdd4",
"parentId": "cmisc00br02k119ddbkj6919w",
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"reactionHash": null,
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"molecule": {
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"inchikey": "BDAGIHXWWSANSR-UHFFFAOYSA-N",
"smiles": "O=CO"
},
"children": []
}
]
}
]
}
}