Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1ccn2cc(CO)n(-c3ccccc3)c(=O)c12
InChiKey
OFCYCVMJJLUXPZ-UHFFFAOYSA-N
Route Signature
6188ec503404e27f864a72cce6ffecbb1f151e3948b875ad6fab7854d43251ce
Synthesis route with 8 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzt7g01lfxvdd3j6o41y5",
"signature": "6188ec503404e27f864a72cce6ffecbb1f151e3948b875ad6fab7854d43251ce",
"length": 8,
"isConvergent": false
},
"target": {
"id": "cmisbzt7g01lexvdd6iyd8cec",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-136/190",
"moleculeId": "xo3bpcnodaeam5ve9q4b3419",
"routeLength": 8,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "xo3bpcnodaeam5ve9q4b3419",
"inchikey": "OFCYCVMJJLUXPZ-UHFFFAOYSA-N",
"smiles": "Cc1ccn2cc(CO)n(-c3ccccc3)c(=O)c12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"routeId": "cmisbzt7g01lfxvdd3j6o41y5",
"moleculeId": "xo3bpcnodaeam5ve9q4b3419",
"parentId": null,
"reactionStepId": "d2nu4mldt3mrte8s16xt429i",
"isLeaf": false,
"molecule": {
"id": "xo3bpcnodaeam5ve9q4b3419",
"inchikey": "OFCYCVMJJLUXPZ-UHFFFAOYSA-N",
"smiles": "Cc1ccn2cc(CO)n(-c3ccccc3)c(=O)c12"
},
"reactionStep": {
"id": "d2nu4mldt3mrte8s16xt429i",
"reactionHash": "e43a55d6c77a83f0308e52a165776dbc2cc58ccd32d22af6f8fc62d0702131ae",
"template": null,
"metadata": "{}"
},
"children": [
{
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"isLeaf": false,
"molecule": {
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"inchikey": "RJHFUTVNDYHNJD-UHFFFAOYSA-N",
"smiles": "Cc1ccn2cc(CO[Si](C)(C)C(C)(C)C)n(-c3ccccc3)c(=O)c12"
},
"reactionStep": {
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"metadata": "{}"
},
"children": [
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"moleculeId": "t6ejlq1wefbf57e6wov8y4fg",
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"molecule": {
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"inchikey": "JNNYMIDSFGQLGL-UHFFFAOYSA-N",
"smiles": "Cc1ccn2cc(CO[Si](C)(C)C(C)(C)C)[nH]c(=O)c12"
},
"reactionStep": {
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"template": null,
"metadata": "{}"
},
"children": [
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"isLeaf": true,
"molecule": {
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"inchikey": "BCNZYOJHNLTNEZ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)Cl"
},
"reactionStep": null,
"children": []
},
{
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"isLeaf": false,
"molecule": {
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"inchikey": "ZKKJJEGRDAAICB-UHFFFAOYSA-N",
"smiles": "Cc1ccn2cc(CO)[nH]c(=O)c12"
},
"reactionStep": {
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"reactionHash": "d66f908090d31d2a2211317c8990b5445587cf39cfb2ef925bb96d1f7654ea53",
"template": null,
"metadata": "{}"
},
"children": [
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"molecule": {
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"smiles": "CCOC(=O)c1cn2ccc(C)c2c(=O)[nH]1"
},
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"isLeaf": false,
"molecule": {
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"smiles": "CCOC(=O)C1NC(=O)c2c(C)ccn2C1OCC"
},
"reactionStep": {
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"template": null,
"metadata": "{}"
},
"children": [
{
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"moleculeId": "zy0939lac4morw4x9w2sx1l1",
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"isLeaf": false,
"molecule": {
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"inchikey": "ZLNMSHBIULVQPG-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(N)C(OCC)n1ccc(C)c1C(=O)OC"
},
"reactionStep": {
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"template": null,
"metadata": "{}"
},
"children": [
{
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"molecule": {
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"inchikey": "BEZCEEYJNWFHEW-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(C(OCC)n1ccc(C)c1C(=O)OC)[N+](=O)[O-]"
},
"reactionStep": {
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"smiles": "CCO/C=C(/C(=O)OCC)[N+](=O)[O-]"
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{
"id": "cmisbzt7j01lrxvdd1vdt48yf",
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"molecule": {
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"inchikey": "YYBQAWKPLZMZEU-UHFFFAOYSA-N",
"smiles": "COC(=O)c1[nH]ccc1C"
},
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}
]
}
]
}
]
}
]
}
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}
]
},
{
"id": "cmisbzt7i01ljxvddizo3iu27",
"routeId": "cmisbzt7g01lfxvdd3j6o41y5",
"moleculeId": "wyu0ac67w7zr1yrh8gd7rvdj",
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"isLeaf": true,
"molecule": {
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"inchikey": "HXITXNWTGFUOAU-UHFFFAOYSA-N",
"smiles": "OB(O)c1ccccc1"
},
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]
}
]
}
}