Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=S(=O)(c1cc(C(F)(F)F)ccc1Br)C1CCOC(c2ccc(Cl)cc2)C1
InChiKey
QYXDBFAZBVZWHB-UHFFFAOYSA-N
Route Content Hash
a360a04573d7da0d0b7a6b8768c109dae2bf7e49c61af99154d754e9471e23fa
Route Signature
cd7454165454fedc2a67f79911d5a6620f0e5a63c36b16ec93e4d9d0b7e8ce3f
Synthesis route with 4 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzt8801otxvdd5fgz93en",
"signature": "cd7454165454fedc2a67f79911d5a6620f0e5a63c36b16ec93e4d9d0b7e8ce3f",
"contentHash": "a360a04573d7da0d0b7a6b8768c109dae2bf7e49c61af99154d754e9471e23fa",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisbzt8801osxvdd16c7rfq9",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-145/190",
"moleculeId": "aju6gf3nu76fk3on254k07af",
"routeLength": 4,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "aju6gf3nu76fk3on254k07af",
"inchikey": "QYXDBFAZBVZWHB-UHFFFAOYSA-N",
"smiles": "O=S(=O)(c1cc(C(F)(F)F)ccc1Br)C1CCOC(c2ccc(Cl)cc2)C1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzt8801ouxvdd75wa3h8p",
"routeId": "cmisbzt8801otxvdd5fgz93en",
"moleculeId": "aju6gf3nu76fk3on254k07af",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "aju6gf3nu76fk3on254k07af",
"inchikey": "QYXDBFAZBVZWHB-UHFFFAOYSA-N",
"smiles": "O=S(=O)(c1cc(C(F)(F)F)ccc1Br)C1CCOC(c2ccc(Cl)cc2)C1"
},
"children": [
{
"id": "cmisbzt8801ovxvddxpiiari4",
"routeId": "cmisbzt8801otxvdd5fgz93en",
"moleculeId": "m6c914ohitvt3ewmfylpulss",
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
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"inchikey": "ZSOJXMPHZONUCE-UHFFFAOYSA-N",
"smiles": "FC(F)(F)c1ccc(Br)c(SC2CCOC(c3ccc(Cl)cc3)C2)c1"
},
"children": [
{
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"reactionHash": null,
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"inchikey": "JQCUGOGTRJTGNS-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)OC1CCOC(c2ccc(Cl)cc2)C1"
},
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{
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"smiles": "CS(=O)(=O)Cl"
},
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},
{
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"molecule": {
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"inchikey": "SMDAPVBKEBEABV-UHFFFAOYSA-N",
"smiles": "OC1CCOC(c2ccc(Cl)cc2)C1"
},
"children": [
{
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"isLeaf": true,
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"molecule": {
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"inchikey": "ZSPTYLOMNJNZNG-UHFFFAOYSA-N",
"smiles": "C=CCCO"
},
"children": []
},
{
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"molecule": {
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"smiles": "O=C([O-])O"
},
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},
{
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"smiles": "O=Cc1ccc(Cl)cc1"
},
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}
]
}
]
},
{
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"isLeaf": true,
"reactionHash": null,
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"molecule": {
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"smiles": "FC(F)(F)c1ccc(Br)c(S)c1"
},
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}
]
},
{
"id": "cmisbzt8901owxvddxmjo4etb",
"routeId": "cmisbzt8801otxvdd5fgz93en",
"moleculeId": "ubw4bpf4qmrt0k7iiw7sv8pu",
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"reactionHash": null,
"template": null,
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"molecule": {
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"inchikey": "XLYOFNOQVPJJNP-UHFFFAOYSA-N",
"smiles": "O"
},
"children": []
},
{
"id": "cmisbzt8901oxxvdd11l2w0r9",
"routeId": "cmisbzt8801otxvdd5fgz93en",
"moleculeId": "c6dlgqpypzltcoyenr9wdsjw",
"parentId": "cmisbzt8801ouxvdd75wa3h8p",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "c6dlgqpypzltcoyenr9wdsjw",
"inchikey": "XOYUQZOQLOSQSZ-UHFFFAOYSA-N",
"smiles": "[O-][I+3]([O-])([O-])[O-]"
},
"children": []
}
]
}
}