Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCN1CCN(CCCCCCOc2c(OC)ccc3c(Nc4c(Cl)cncc4Cl)cc(=O)[nH]c23)CC1
InChiKey
UVWVIVCSYLBEIQ-UHFFFAOYSA-N
Route Signature
cc60a446da2d0b6e622710a640c874a83c07c5905dd668693cfb823ce490ab99
Synthesis route with 9 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzsx700dhxvdd43ty6q9v",
"signature": "cc60a446da2d0b6e622710a640c874a83c07c5905dd668693cfb823ce490ab99",
"length": 9,
"isConvergent": true
},
"target": {
"id": "cmisbzsx700dgxvddhc9l0mdm",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-033/190",
"moleculeId": "otivdhxmr5k2n5os3b4srv5x",
"routeLength": 9,
"isConvergent": true,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "otivdhxmr5k2n5os3b4srv5x",
"inchikey": "UVWVIVCSYLBEIQ-UHFFFAOYSA-N",
"smiles": "CCN1CCN(CCCCCCOc2c(OC)ccc3c(Nc4c(Cl)cncc4Cl)cc(=O)[nH]c23)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzsx800dixvdduuaoceq8",
"routeId": "cmisbzsx700dhxvdd43ty6q9v",
"moleculeId": "otivdhxmr5k2n5os3b4srv5x",
"parentId": null,
"reactionStepId": "brq53mimdhvwjjbxs12rx8pc",
"isLeaf": false,
"molecule": {
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"inchikey": "UVWVIVCSYLBEIQ-UHFFFAOYSA-N",
"smiles": "CCN1CCN(CCCCCCOc2c(OC)ccc3c(Nc4c(Cl)cncc4Cl)cc(=O)[nH]c23)CC1"
},
"reactionStep": {
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"reactionHash": "4350eb8aaf70ced3576225be98c1777a5436c6141c1bda77e43383086e49741f",
"template": null,
"metadata": "{}"
},
"children": [
{
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"isLeaf": true,
"molecule": {
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"smiles": "CCN1CCNCC1"
},
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"children": []
},
{
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"molecule": {
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"inchikey": "BEPIGNUIPKFPLJ-UHFFFAOYSA-N",
"smiles": "COc1ccc2c(Nc3c(Cl)cncc3Cl)cc(=O)[nH]c2c1OCCCCCCCl"
},
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"template": null,
"metadata": "{}"
},
"children": [
{
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"smiles": "COc1ccc2c(Nc3c(Cl)cncc3Cl)cc(=O)[nH]c2c1O"
},
"reactionStep": {
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},
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"smiles": "COc1ccc2c(Nc3c(Cl)cncc3Cl)cc(=O)[nH]c2c1OCC1CC1"
},
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},
"children": [
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"molecule": {
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"smiles": "COc1ccc2c(N)cc(=O)[nH]c2c1OCC1CC1"
},
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"isLeaf": false,
"molecule": {
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"inchikey": "NTONLSDYSKFLKO-UHFFFAOYSA-N",
"smiles": "COc1ccc2c(O)cc(=O)[nH]c2c1OCC1CC1"
},
"reactionStep": {
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"template": null,
"metadata": "{}"
},
"children": [
{
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"parentId": "cmisbzsx900dqxvdddjoejr7n",
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"isLeaf": false,
"molecule": {
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"inchikey": "CWKHZIRBUSMCMT-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(OC)c(OCC2CC2)c1NC(C)=O"
},
"reactionStep": {
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"template": null,
"metadata": "{}"
},
"children": [
{
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"moleculeId": "m90p2lk96ygqofdrus740mq1",
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"isLeaf": false,
"molecule": {
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"inchikey": "WFDIJRYMOXRFFG-UHFFFAOYSA-N",
"smiles": "CC(=O)OC(C)=O"
},
"reactionStep": {
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"reactionHash": "953ec97e47c3aef8c1394ce00bc21ffdb57c1f3ab6a19381ab01e40eafe751a6",
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"metadata": "{}"
},
"children": [
{
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"smiles": "O=C1OC(=O)c2c(Cl)cccc21"
},
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"children": []
}
]
},
{
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"molecule": {
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"smiles": "COC(=O)c1ccc(OC)c(OCC2CC2)c1N"
},
"reactionStep": {
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"template": null,
"metadata": "{}"
},
"children": [
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},
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"smiles": "BrCC1CC1"
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{
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{
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{
"id": "cmisbzsx900dpxvddneb5v6a0",
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"smiles": "Clc1cncc(Cl)c1Cl"
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{
"id": "cmisbzsx800dmxvddftmmwca9",
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"smiles": "ClCCCCCCBr"
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}
]
}
]
}
}