Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(=O)OC1CCC2C(CO)CCC12
InChiKey
NFFWAUONZFDLNM-UHFFFAOYSA-N
Route Signature
1549e797eb18ec41c91ed40a85f9b13be8da328c2cbd9985ba530ec995f91b70
Synthesis route with 6 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "cmisbztbo0262xvddm3rfzgfn",
"signature": "1549e797eb18ec41c91ed40a85f9b13be8da328c2cbd9985ba530ec995f91b70",
"length": 6,
"isConvergent": true
},
"target": {
"id": "cmisbztbo0261xvddw6lw56ou",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-183/190",
"moleculeId": "hl2q7xrqg6stn5mqix68tpzb",
"routeLength": 6,
"isConvergent": true,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "hl2q7xrqg6stn5mqix68tpzb",
"inchikey": "NFFWAUONZFDLNM-UHFFFAOYSA-N",
"smiles": "CC(=O)OC1CCC2C(CO)CCC12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbztbp0263xvddxsg8loc3",
"routeId": "cmisbztbo0262xvddm3rfzgfn",
"moleculeId": "hl2q7xrqg6stn5mqix68tpzb",
"parentId": null,
"reactionStepId": "o8b90zmk0nlakl0rfrbd3jwh",
"isLeaf": false,
"molecule": {
"id": "hl2q7xrqg6stn5mqix68tpzb",
"inchikey": "NFFWAUONZFDLNM-UHFFFAOYSA-N",
"smiles": "CC(=O)OC1CCC2C(CO)CCC12"
},
"reactionStep": {
"id": "o8b90zmk0nlakl0rfrbd3jwh",
"reactionHash": "1cc5039ca029bc6dac6a94989b9bc8e214af023c554554ce3c6e68f126aeb0a7",
"template": null,
"metadata": "{}"
},
"children": [
{
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"routeId": "cmisbztbo0262xvddm3rfzgfn",
"moleculeId": "rhboe9ry2txoz90g87s5u3tv",
"parentId": "cmisbztbp0263xvddxsg8loc3",
"reactionStepId": "qzjzo1hewquwh2d95mevxxxv",
"isLeaf": false,
"molecule": {
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"inchikey": "PCPHGSPHIDFZGD-UHFFFAOYSA-N",
"smiles": "CC(=O)OC1CCC2C(C(=O)O)CCC12"
},
"reactionStep": {
"id": "qzjzo1hewquwh2d95mevxxxv",
"reactionHash": "20a761adc18f6931c4470c5cff38f35687a6ab6fe9ce1a5d5f4cdb2c33b2f9f4",
"template": null,
"metadata": "{}"
},
"children": [
{
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"moleculeId": "l9orwdvlezo8dbc3c9wnucm2",
"parentId": "cmisbztbp0264xvdd4wv52cz5",
"reactionStepId": "pkgkzvcxfrkpnmxloyhvl6xl",
"isLeaf": false,
"molecule": {
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"inchikey": "YIORLTKEPLJAQS-UHFFFAOYSA-N",
"smiles": "CC(=O)OC1CCC2CC(=O)CCC21"
},
"reactionStep": {
"id": "pkgkzvcxfrkpnmxloyhvl6xl",
"reactionHash": "25912c7044b9d12e49661a6c331915f7d4347e9ed2cb1ddaa00d0a89cbd1436e",
"template": null,
"metadata": "{}"
},
"children": [
{
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"moleculeId": "vu8skkjdgqg03jln8y3le21g",
"parentId": "cmisbztbp0265xvddk1nvxemb",
"reactionStepId": "rcwe7dajnnxjvg6nqlpzru6c",
"isLeaf": false,
"molecule": {
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"inchikey": "CZKVJWJIZCCNKK-UHFFFAOYSA-N",
"smiles": "COC1=CCC2C(CCC2OC(C)=O)C1"
},
"reactionStep": {
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"reactionHash": "b1e07ce986470b0e9fd796b5f78aaee5916940a843911c7ff52e7d0c5eb50993",
"template": null,
"metadata": "{}"
},
"children": [
{
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"moleculeId": "m90p2lk96ygqofdrus740mq1",
"parentId": "cmisbztbq0267xvdddtzttb1w",
"reactionStepId": "msng8zbgxhhg3ce5pzknw4uz",
"isLeaf": false,
"molecule": {
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"inchikey": "WFDIJRYMOXRFFG-UHFFFAOYSA-N",
"smiles": "CC(=O)OC(C)=O"
},
"reactionStep": {
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"reactionHash": "953ec97e47c3aef8c1394ce00bc21ffdb57c1f3ab6a19381ab01e40eafe751a6",
"template": null,
"metadata": "{}"
},
"children": [
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"routeId": "cmisbztbo0262xvddm3rfzgfn",
"moleculeId": "xl5fohes695rot0m8eo89w66",
"parentId": "cmisbztbq0268xvddv145vqou",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
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"inchikey": "UERPUZBSSSAZJE-UHFFFAOYSA-N",
"smiles": "O=C1OC(=O)c2c(Cl)cccc21"
},
"reactionStep": null,
"children": []
}
]
},
{
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"moleculeId": "za7y836hfh87nadot72psjcc",
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"isLeaf": false,
"molecule": {
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"inchikey": "OZYXJZDQDFYNKS-UHFFFAOYSA-N",
"smiles": "COC1=CCC2C(O)CCC2C1"
},
"reactionStep": {
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"reactionHash": "940e16abbd821b07018491640b6f3bcb8c1f5d8ffd3cd978aaeedfacc7112703",
"template": null,
"metadata": "{}"
},
"children": [
{
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"routeId": "cmisbztbo0262xvddm3rfzgfn",
"moleculeId": "lik6u36dalv6l7yxj67p8u0t",
"parentId": "cmisbztbq0269xvdd8n7o2sjm",
"reactionStepId": "f271k7jqth63rrl6ckfg7eqh",
"isLeaf": false,
"molecule": {
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"inchikey": "ASEKSZLFLXQGBG-UHFFFAOYSA-N",
"smiles": "COC1=CCC2C(=O)CCC2C1"
},
"reactionStep": {
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"reactionHash": "2100798655d43e60469972b1d0df1cb95c8af1e8eb57a85519f66e200d69b669",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbztbq026cxvdd3j5cmfx8",
"routeId": "cmisbztbo0262xvddm3rfzgfn",
"moleculeId": "xbb2xiv7xs6gcowhswtgub3f",
"parentId": "cmisbztbq026bxvddtxg3vbyf",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "xbb2xiv7xs6gcowhswtgub3f",
"inchikey": "LYGKSUOGJYYSOI-UHFFFAOYSA-N",
"smiles": "C=CC(=C)OC"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbztbq026dxvddu9p2zw7c",
"routeId": "cmisbztbo0262xvddm3rfzgfn",
"moleculeId": "rg0q6hz34rkhs7lciaium9a4",
"parentId": "cmisbztbq026bxvddtxg3vbyf",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "rg0q6hz34rkhs7lciaium9a4",
"inchikey": "BZKFMUIJRXWWQK-UHFFFAOYSA-N",
"smiles": "O=C1C=CCC1"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
},
{
"id": "cmisbztbq0266xvddemt3hjl2",
"routeId": "cmisbztbo0262xvddm3rfzgfn",
"moleculeId": "ubw4bpf4qmrt0k7iiw7sv8pu",
"parentId": "cmisbztbp0264xvdd4wv52cz5",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "ubw4bpf4qmrt0k7iiw7sv8pu",
"inchikey": "XLYOFNOQVPJJNP-UHFFFAOYSA-N",
"smiles": "O"
},
"reactionStep": null,
"children": []
}
]
}
]
}
}