Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@@]2(C)N=C(N)[C@@](C)(F)CC2(F)F)c1
InChiKey
YQEYIBBJTJIMBM-VQTJNVASSA-N
Route Signature
a45c9a0338ebcc8243e85d9c81bb652fa2984c3092d04e3f924bd5712ec2fef8
Synthesis route with 7 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzszn00nqxvddnj2lmdpz",
"signature": "a45c9a0338ebcc8243e85d9c81bb652fa2984c3092d04e3f924bd5712ec2fef8",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisbzszn00npxvdddkdhac79",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-055/190",
"moleculeId": "esrpdrg6rhrvddml5fyljqtw",
"routeLength": 7,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "esrpdrg6rhrvddml5fyljqtw",
"inchikey": "YQEYIBBJTJIMBM-VQTJNVASSA-N",
"smiles": "Cc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@@]2(C)N=C(N)[C@@](C)(F)CC2(F)F)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzszo00nrxvdd7fn1pzym",
"routeId": "cmisbzszn00nqxvddnj2lmdpz",
"moleculeId": "esrpdrg6rhrvddml5fyljqtw",
"parentId": null,
"reactionStepId": "vdxkgo9pvjeulo64nqxav1rb",
"isLeaf": false,
"molecule": {
"id": "esrpdrg6rhrvddml5fyljqtw",
"inchikey": "YQEYIBBJTJIMBM-VQTJNVASSA-N",
"smiles": "Cc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@@]2(C)N=C(N)[C@@](C)(F)CC2(F)F)c1"
},
"reactionStep": {
"id": "vdxkgo9pvjeulo64nqxav1rb",
"reactionHash": "335891c489e9796547e2d6546920b2d475de117003924fc3286b4e243f3cdc09",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzszo00nsxvdd39ukzovm",
"routeId": "cmisbzszn00nqxvddnj2lmdpz",
"moleculeId": "am3alxe5th9patenjqvhbsr4",
"parentId": "cmisbzszo00nrxvdd7fn1pzym",
"reactionStepId": "ox9sxl0v0hrhlw4rjt6q9u0g",
"isLeaf": false,
"molecule": {
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"inchikey": "PRUQDTDRXAJTPT-NWDGAFQWSA-N",
"smiles": "C[C@]1(F)CC(F)(F)[C@@](C)(c2cc(N)ccc2F)N=C1N"
},
"reactionStep": {
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"reactionHash": "7b9e4383bfcbc5047f478861e023867594121a1cee9e72cabfb5ee8768286b86",
"template": null,
"metadata": "{}"
},
"children": [
{
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"moleculeId": "ble9i372wpil0yvxf3pt2hts",
"parentId": "cmisbzszo00nsxvdd39ukzovm",
"reactionStepId": "v84osls63h1h3w7909vr3c1p",
"isLeaf": false,
"molecule": {
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"inchikey": "QJHKMXQSAYGCIJ-NWDGAFQWSA-N",
"smiles": "C[C@]1(F)CC(F)(F)[C@@](C)(c2cc(N)ccc2F)NC1=S"
},
"reactionStep": {
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"reactionHash": "e877aea350ecef49eef9261673bf1ccef4fa9529240d000cba91834aca2e0d60",
"template": null,
"metadata": "{}"
},
"children": [
{
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"parentId": "cmisbzszp00nuxvddbu39bhm3",
"reactionStepId": "lhi7qdivtqds6cxmcvd9h7hm",
"isLeaf": false,
"molecule": {
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"inchikey": "BMMMHIUHYZZBFK-DLBZAZTESA-N",
"smiles": "CC(C)(C)OC(=O)Nc1ccc(F)c([C@@]2(C)NC(=S)[C@@](C)(F)CC2(F)F)c1"
},
"reactionStep": {
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"template": null,
"metadata": "{}"
},
"children": [
{
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"moleculeId": "v4gir3c2spolgzlt0o3rmp04",
"parentId": "cmisbzszp00nwxvddej044wz6",
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"isLeaf": false,
"molecule": {
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"inchikey": "FVQQBTQDMQIGHL-ZYMOGRSISA-N",
"smiles": "CC(C)(C)OC(=O)Nc1ccc(F)c([C@@]2(C)NC(=O)C(C)(F)CC2(F)F)c1"
},
"reactionStep": {
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"template": null,
"metadata": "{}"
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"children": [
{
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"isLeaf": true,
"molecule": {
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"smiles": "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C"
},
"reactionStep": null,
"children": []
},
{
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"moleculeId": "w7xhrlcdbnxlbjx7ukmpl430",
"parentId": "cmisbzszp00nxxvddugxftrur",
"reactionStepId": "uhc2c0cvbwzzfcd23vcpres6",
"isLeaf": false,
"molecule": {
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"inchikey": "IZMSNSNDXWJXIH-PIJUOVFKSA-N",
"smiles": "CC1(F)CC(F)(F)[C@@](C)(c2cc(N)ccc2F)NC1=O"
},
"reactionStep": {
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"template": null,
"metadata": "{}"
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"children": [
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"moleculeId": "r4rmcfoez00fkq0qynoha2gg",
"parentId": "cmisbzszq00o0xvddmtf27ce4",
"reactionStepId": "tftz22khpy0p00tte3a97x7l",
"isLeaf": false,
"molecule": {
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"inchikey": "HBTPCQBCZDHGDH-PIJUOVFKSA-N",
"smiles": "CC1(F)CC(F)(F)[C@@](C)(c2cc([N+](=O)[O-])ccc2F)NC1=O"
},
"reactionStep": {
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"template": null,
"metadata": "{}"
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"children": [
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"smiles": "CC1(F)CC(F)(F)[C@@](C)(c2ccccc2F)NC1=O"
},
"reactionStep": null,
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{
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"molecule": {
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"inchikey": "GRYLNZFGIOXLOG-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])O"
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]
}
]
}
]
},
{
"id": "cmisbzszp00nyxvdduy5p78zx",
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"moleculeId": "zjekodfsed5v9biubn64b6dh",
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"molecule": {
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"inchikey": "CFHGBZLNZZVTAY-UHFFFAOYSA-N",
"smiles": "COc1ccc(P2(=S)SP(=S)(c3ccc(OC)cc3)S2)cc1"
},
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]
}
]
},
{
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"smiles": "N"
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{
"id": "cmisbzszo00ntxvddci22led7",
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"molecule": {
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"smiles": "Cc1cc(C#N)cnc1C(=O)O"
},
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"children": []
}
]
}
}