Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC1(C)OCC(C)(C=O)N(Cc2ccccc2)C1=O
InChiKey
FVCYKGAHIHDQBF-UHFFFAOYSA-N
Route Content Hash
d4d61d1b58946eb5be22bbc6bcea6bff88923736f75b2112b4c2298e2a5007bb
Route Signature
7fc1f1d4153dbb96aba2d27df827e4ae279d6d5673f8b7a53484cff0e0086bb4
Synthesis route with 6 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzt4t018uxvddsc8ykpzi",
"signature": "7fc1f1d4153dbb96aba2d27df827e4ae279d6d5673f8b7a53484cff0e0086bb4",
"contentHash": "d4d61d1b58946eb5be22bbc6bcea6bff88923736f75b2112b4c2298e2a5007bb",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisbzt4s018txvddaezccbdv",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-105/190",
"moleculeId": "kloi7xf41p2rfheyqjl8sd86",
"routeLength": 6,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "kloi7xf41p2rfheyqjl8sd86",
"inchikey": "FVCYKGAHIHDQBF-UHFFFAOYSA-N",
"smiles": "CC1(C)OCC(C)(C=O)N(Cc2ccccc2)C1=O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzt4t018vxvdd1rge50cj",
"routeId": "cmisbzt4t018uxvddsc8ykpzi",
"moleculeId": "kloi7xf41p2rfheyqjl8sd86",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "kloi7xf41p2rfheyqjl8sd86",
"inchikey": "FVCYKGAHIHDQBF-UHFFFAOYSA-N",
"smiles": "CC1(C)OCC(C)(C=O)N(Cc2ccccc2)C1=O"
},
"children": [
{
"id": "cmisbzt4t018wxvddi3pxxid9",
"routeId": "cmisbzt4t018uxvddsc8ykpzi",
"moleculeId": "i8fxnqw2zw5hn1zlnurslpw6",
"parentId": "cmisbzt4t018vxvdd1rge50cj",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
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"inchikey": "VOJPIYVLPMOMDM-UHFFFAOYSA-N",
"smiles": "CC1(C)OCC(C)(CO)N(Cc2ccccc2)C1=O"
},
"children": [
{
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"moleculeId": "gfgnewmzjpmvg5tx58qnyybz",
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"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
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"inchikey": "XVOYNMPCGUWWCH-UHFFFAOYSA-N",
"smiles": "CC1(C)OCC(C)(CO[Si](C)(C)C(C)(C)C)N(Cc2ccccc2)C1=O"
},
"children": [
{
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"moleculeId": "axydde6v5xvk7zfsl8jox1g8",
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"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
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"inchikey": "PBGGNZZGJIKBMJ-UHFFFAOYSA-N",
"smiles": "CC(C)[N-]C(C)C"
},
"children": []
},
{
"id": "cmisbzt4t018zxvddt8mv681v",
"routeId": "cmisbzt4t018uxvddsc8ykpzi",
"moleculeId": "hfbxyrb0eifcmolnmemuydma",
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"reactionHash": null,
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"metadata": "{}",
"molecule": {
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"inchikey": "JIKXVUZPGSFIIY-UHFFFAOYSA-N",
"smiles": "CC1OCC(C)(CO[Si](C)(C)C(C)(C)C)N(Cc2ccccc2)C1=O"
},
"children": [
{
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"moleculeId": "h1vo910g8rsbwy8vzys4s9ee",
"parentId": "cmisbzt4t018zxvddt8mv681v",
"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
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"inchikey": "BCNZYOJHNLTNEZ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)Cl"
},
"children": []
},
{
"id": "cmisbzt4u0191xvddkpwic6rg",
"routeId": "cmisbzt4t018uxvddsc8ykpzi",
"moleculeId": "vsletrxziv3hocdwswhl3x18",
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"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
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"smiles": "CC1OCC(C)(CO)N(Cc2ccccc2)C1=O"
},
"children": [
{
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"reactionHash": null,
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"metadata": "{}",
"molecule": {
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"inchikey": "PCSGPEJDTQHOOQ-UHFFFAOYSA-N",
"smiles": "CC(Cl)C(=O)N(Cc1ccccc1)C(C)(CO)CO"
},
"children": [
{
"id": "cmisbzt4u0193xvddmpux34q4",
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"moleculeId": "hyed1o2b5x38duacn2m5v5ih",
"parentId": "cmisbzt4u0192xvdddccd49me",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "KKZVNNFFJBMXGC-UHFFFAOYSA-N",
"smiles": "CC(CO)(CO)NCc1ccccc1"
},
"children": []
},
{
"id": "cmisbzt4u0194xvdd5qc8dmgd",
"routeId": "cmisbzt4t018uxvddsc8ykpzi",
"moleculeId": "e0f7rqd61gcto0dxyhhmem3x",
"parentId": "cmisbzt4u0192xvdddccd49me",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "JEQDSBVHLKBEIZ-UHFFFAOYSA-N",
"smiles": "CC(Cl)C(=O)Cl"
},
"children": []
}
]
}
]
}
]
}
]
}
]
}
]
}
}