Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C=CC[C@@H]1C(=O)N([C@H](C)c2ccccc2)C[C@@]1(C=C)C(=O)OC(C)(C)C
InChiKey
IWBKYIZRIHZKRE-RADWXHQJSA-N
Route Content Hash
71e3949494a3a2287a99b4fc6d5ae96b12e46f5f76248b4d71eddf344331b300
Route Signature
04cbbf8f88e9aa4fd18dfd1b5ce34aabf6db96edb0dbd46542ddeca09c4aa5e6
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": "cmisbzt6m01haxvdd5ohizvbb",
"signature": "04cbbf8f88e9aa4fd18dfd1b5ce34aabf6db96edb0dbd46542ddeca09c4aa5e6",
"contentHash": "71e3949494a3a2287a99b4fc6d5ae96b12e46f5f76248b4d71eddf344331b300",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisbzt6m01h9xvddngl3jjnq",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-126/190",
"moleculeId": "xb3gqd8z4v30hjk0550qxwvb",
"routeLength": 5,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "xb3gqd8z4v30hjk0550qxwvb",
"inchikey": "IWBKYIZRIHZKRE-RADWXHQJSA-N",
"smiles": "C=CC[C@@H]1C(=O)N([C@H](C)c2ccccc2)C[C@@]1(C=C)C(=O)OC(C)(C)C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzt6m01hbxvddmfpb88wy",
"routeId": "cmisbzt6m01haxvdd5ohizvbb",
"moleculeId": "xb3gqd8z4v30hjk0550qxwvb",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "xb3gqd8z4v30hjk0550qxwvb",
"inchikey": "IWBKYIZRIHZKRE-RADWXHQJSA-N",
"smiles": "C=CC[C@@H]1C(=O)N([C@H](C)c2ccccc2)C[C@@]1(C=C)C(=O)OC(C)(C)C"
},
"children": [
{
"id": "cmisbzt6m01hcxvddrb50utgp",
"routeId": "cmisbzt6m01haxvdd5ohizvbb",
"moleculeId": "y1emwo6v6wm7e6nvjq60zpr3",
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"isLeaf": true,
"reactionHash": null,
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"molecule": {
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"inchikey": "BHELZAPQIKSEDF-UHFFFAOYSA-N",
"smiles": "C=CCBr"
},
"children": []
},
{
"id": "cmisbzt6n01hdxvddxmt5030v",
"routeId": "cmisbzt6m01haxvdd5ohizvbb",
"moleculeId": "ao38al68zaiq23coorp855o0",
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"metadata": "{}",
"molecule": {
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"smiles": "C=C[C@]1(C(=O)OC(C)(C)C)CC(=O)N([C@H](C)c2ccccc2)C1"
},
"children": [
{
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"moleculeId": "euyqp5br2eja8p20hheioc90",
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"metadata": "{}",
"molecule": {
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"smiles": "C[C@H](c1ccccc1)N1C[C@@](C=O)(C(=O)OC(C)(C)C)CC1=O"
},
"children": [
{
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"reactionHash": null,
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"metadata": "{}",
"molecule": {
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"smiles": "C[C@H](c1ccccc1)N1C[C@@](CO)(C(=O)OC(C)(C)C)CC1=O"
},
"children": [
{
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"reactionHash": null,
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"metadata": "{}",
"molecule": {
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"smiles": "C[C@H](c1ccccc1)N1CC(C(=O)OC(C)(C)C)CC1=O"
},
"children": [
{
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"molecule": {
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"smiles": "CC(C)(C)O"
},
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},
{
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"molecule": {
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"inchikey": "CFGKWSDAMXTRHE-BFHBGLAWSA-N",
"smiles": "C[C@H](c1ccccc1)N1CC(C(=O)O)CC1=O"
},
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}
]
},
{
"id": "cmisbzt6n01hixvddbnpkttiw",
"routeId": "cmisbzt6m01haxvdd5ohizvbb",
"moleculeId": "nrydrfrxnziqt50w5m0aofwz",
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"isLeaf": true,
"reactionHash": null,
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"molecule": {
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"inchikey": "KRKNYBCHXYNGOX-UHFFFAOYSA-N",
"smiles": "O=C(O)CC(O)(CC(=O)O)C(=O)O"
},
"children": []
}
]
}
]
},
{
"id": "cmisbzt6n01hfxvdd0d3fypiy",
"routeId": "cmisbzt6m01haxvdd5ohizvbb",
"moleculeId": "z5lh3rgoy391hor3rdi1afjh",
"parentId": "cmisbzt6n01hdxvddxmt5030v",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "z5lh3rgoy391hor3rdi1afjh",
"inchikey": "MZRVEZGGRBJDDB-UHFFFAOYSA-N",
"smiles": "[Li][CH2]CCC"
},
"children": []
}
]
}
]
}
}