Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Nc1nc(Cl)c(NC=O)c(NCc2cccc(CO[C@H]3CCOC3)n2)n1
InChiKey
MYJSTKWRJAFOEP-LBPRGKRZSA-N
Route Content Hash
c65a95243ba5963ea6bbd86e9a30334fab202d8fc624bd4eb298bb2dfb244ea9
Route Signature
ecbc43a5947ebf7204b4bff80224444a655ea0eccc14db121a9129f35ae3558d
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": "cmisc0ao402wp7qddi6dmubm3",
"signature": "ecbc43a5947ebf7204b4bff80224444a655ea0eccc14db121a9129f35ae3558d",
"contentHash": "c65a95243ba5963ea6bbd86e9a30334fab202d8fc624bd4eb298bb2dfb244ea9",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0ao302wo7qddior3sf5m",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-01047",
"moleculeId": "ked3zdjksc4uu1e39wfq2wm0",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "ked3zdjksc4uu1e39wfq2wm0",
"inchikey": "MYJSTKWRJAFOEP-LBPRGKRZSA-N",
"smiles": "Nc1nc(Cl)c(NC=O)c(NCc2cccc(CO[C@H]3CCOC3)n2)n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0ao402wq7qddwleu27ea",
"routeId": "cmisc0ao402wp7qddi6dmubm3",
"moleculeId": "ked3zdjksc4uu1e39wfq2wm0",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09376443B2;0208;1777145\",\"rsmi\":\"Cl[c:4]1[n:3][c:2]([NH2:1])[n:26][c:24]([Cl:25])[c:20]1[NH:21][CH:22]=[O:23].[NH2:5][CH2:6][c:7]1[n:8][c:9]([CH2:10][O:11][C@H:12]2[CH2:13][CH2:14][O:15][CH2:16]2)[cH:17][cH:18][cH:19]1>CC(C)O.CCN(CC)CC>[NH2:1][c:2]1[n:3][c:4]([NH:5][CH2:6][c:7]2[n:8][c:9]([CH2:10][O:11][C@H:12]3[CH2:13][CH2:14][O:15][CH2:16]3)[cH:17][cH:18][cH:19]2)[c:20]([NH:21][CH:22]=[O:23])[c:24]([Cl:25])[n:26]1\"}",
"molecule": {
"id": "ked3zdjksc4uu1e39wfq2wm0",
"inchikey": "MYJSTKWRJAFOEP-LBPRGKRZSA-N",
"smiles": "Nc1nc(Cl)c(NC=O)c(NCc2cccc(CO[C@H]3CCOC3)n2)n1"
},
"children": [
{
"id": "cmisc0ao402wr7qddb1d9azbs",
"routeId": "cmisc0ao402wp7qddi6dmubm3",
"moleculeId": "y39lao9z2bkfyn2chinlksx8",
"parentId": "cmisc0ao402wq7qddwleu27ea",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09376443B2;0187;1777141\",\"rsmi\":\"[N:1]#[C:2][c:3]1[n:4][c:5]([CH2:6][O:7][C@H:8]2[CH2:9][CH2:10][O:11][CH2:12]2)[cH:13][cH:14][cH:15]1>B>[NH2:1][CH2:2][c:3]1[n:4][c:5]([CH2:6][O:7][C@H:8]2[CH2:9][CH2:10][O:11][CH2:12]2)[cH:13][cH:14][cH:15]1\"}",
"molecule": {
"id": "y39lao9z2bkfyn2chinlksx8",
"inchikey": "BBKGPBZDHDBSSO-NSHDSACASA-N",
"smiles": "NCc1cccc(CO[C@H]2CCOC2)n1"
},
"children": [
{
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"moleculeId": "qc2fccked3cavp07df4c7csn",
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09376443B2;0186;1777140\",\"rsmi\":\"C[Si](C)(C)[C:2]#[N:1].[O-][n+:4]1[cH:3][cH:15][cH:14][cH:13][c:5]1[CH2:6][O:7][C@H:8]1[CH2:9][CH2:10][O:11][CH2:12]1>CCOC(C)=O.CN(C)C(=O)Cl.ClCCl.O=C(O)O.[Na+].[Na+]>[N:1]#[C:2][c:3]1[n:4][c:5]([CH2:6][O:7][C@H:8]2[CH2:9][CH2:10][O:11][CH2:12]2)[cH:13][cH:14][cH:15]1\"}",
"molecule": {
"id": "qc2fccked3cavp07df4c7csn",
"inchikey": "VRTAMKWPTWMVBS-NSHDSACASA-N",
"smiles": "N#Cc1cccc(CO[C@H]2CCOC2)n1"
},
"children": [
{
"id": "cmisc0ao502wu7qddpm1j1bg1",
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"parentId": "cmisc0ao502wt7qddzr248r71",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "LEIMLDGFXIOXMT-UHFFFAOYSA-N",
"smiles": "C[Si](C)(C)C#N"
},
"children": []
},
{
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"routeId": "cmisc0ao402wp7qddi6dmubm3",
"moleculeId": "l1okkqnvccp8zxsts0l5ehhe",
"parentId": "cmisc0ao502wt7qddzr248r71",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09376443B2;0185;1777139\",\"rsmi\":\"O=C(O[OH:1])c1cccc(Cl)c1.[n:2]1[c:3]([CH2:4][O:5][C@H:6]2[CH2:7][CH2:8][O:9][CH2:10]2)[cH:11][cH:12][cH:13][cH:14]1>ClCCl.O=C(O)O.[K+].[K+]>[O-:1][n+:2]1[c:3]([CH2:4][O:5][C@H:6]2[CH2:7][CH2:8][O:9][CH2:10]2)[cH:11][cH:12][cH:13][cH:14]1\"}",
"molecule": {
"id": "l1okkqnvccp8zxsts0l5ehhe",
"inchikey": "VESFYGOXGYREOK-JTQLQIEISA-N",
"smiles": "[O-][n+]1ccccc1CO[C@H]1CCOC1"
},
"children": [
{
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"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "zjl0gr3hld2oe06tv2vsuso6",
"inchikey": "NHQDETIJWKXCTC-UHFFFAOYSA-N",
"smiles": "O=C(OO)c1cccc(Cl)c1"
},
"children": []
},
{
"id": "cmisc0ao502wx7qdd3ydw0u32",
"routeId": "cmisc0ao402wp7qddi6dmubm3",
"moleculeId": "o9ng61l6z066pnru622cxlin",
"parentId": "cmisc0ao502wv7qdd76impgjj",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09376443B2;0184;1777138\",\"rsmi\":\"Cl[CH2:5][c:4]1[n:3][cH:2][cH:1][cH:13][cH:12]1.[OH:6][C@H:7]1[CH2:8][CH2:9][O:10][CH2:11]1>C1CCOC1.[HH].[Na+]>[cH:1]1[cH:2][n:3][c:4]([CH2:5][O:6][C@H:7]2[CH2:8][CH2:9][O:10][CH2:11]2)[cH:12][cH:13]1\"}",
"molecule": {
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"inchikey": "XPBMPKIFSUBHDG-JTQLQIEISA-N",
"smiles": "c1ccc(CO[C@H]2CCOC2)nc1"
},
"children": [
{
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"routeId": "cmisc0ao402wp7qddi6dmubm3",
"moleculeId": "evfsbcgpy2zum7b5odcqi24m",
"parentId": "cmisc0ao502wx7qdd3ydw0u32",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "evfsbcgpy2zum7b5odcqi24m",
"inchikey": "NJWIMFZLESWFIM-UHFFFAOYSA-N",
"smiles": "ClCc1ccccn1"
},
"children": []
},
{
"id": "cmisc0ao502wz7qddcm2ifgjk",
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"parentId": "cmisc0ao502wx7qdd3ydw0u32",
"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
"id": "k8o8bu5l26qcglio6xbwec2g",
"inchikey": "XDPCNPCKDGQBAN-BYPYZUCNSA-N",
"smiles": "O[C@H]1CCOC1"
},
"children": []
}
]
}
]
}
]
}
]
},
{
"id": "cmisc0ao402ws7qddjhllfkzl",
"routeId": "cmisc0ao402wp7qddi6dmubm3",
"moleculeId": "vmg7g9vzdtg6hio4xvdba8om",
"parentId": "cmisc0ao402wq7qddwleu27ea",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "vmg7g9vzdtg6hio4xvdba8om",
"inchikey": "XYWHZUCZNRMJGO-UHFFFAOYSA-N",
"smiles": "Nc1nc(Cl)c(NC=O)c(Cl)n1"
},
"children": []
}
]
}
}