Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(=O)N1c2ccc(N3CCNCC3)nc2[C@H](Nc2ccccc2)[C@@H](C)[C@@H]1C1CC1
InChiKey
YGUOIKYFZFJZFF-OHOZJJFFSA-N
Route Signature
829767ab7298ed62445bf8b31a1ae7a54a241d03cfbc255e751d2db0773480f1
Synthesis route with 8 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzt2m0100xvdd8zwqilip",
"signature": "829767ab7298ed62445bf8b31a1ae7a54a241d03cfbc255e751d2db0773480f1",
"length": 8,
"isConvergent": false
},
"target": {
"id": "cmisbzt2m00zzxvddopwvjtf2",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-086/190",
"moleculeId": "uytufbheclp3zluazsq1tqb2",
"routeLength": 8,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "uytufbheclp3zluazsq1tqb2",
"inchikey": "YGUOIKYFZFJZFF-OHOZJJFFSA-N",
"smiles": "CC(=O)N1c2ccc(N3CCNCC3)nc2[C@H](Nc2ccccc2)[C@@H](C)[C@@H]1C1CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzt2n0101xvddtikezy4v",
"routeId": "cmisbzt2m0100xvdd8zwqilip",
"moleculeId": "uytufbheclp3zluazsq1tqb2",
"parentId": null,
"reactionStepId": "cjv4686m4e2wcepw28d9ez7u",
"isLeaf": false,
"molecule": {
"id": "uytufbheclp3zluazsq1tqb2",
"inchikey": "YGUOIKYFZFJZFF-OHOZJJFFSA-N",
"smiles": "CC(=O)N1c2ccc(N3CCNCC3)nc2[C@H](Nc2ccccc2)[C@@H](C)[C@@H]1C1CC1"
},
"reactionStep": {
"id": "cjv4686m4e2wcepw28d9ez7u",
"reactionHash": "2a410feeb4de5922d71ba494d5534c025172d143e6c69c225564d600b2e1c079",
"template": null,
"metadata": "{}"
},
"children": [
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"isLeaf": false,
"molecule": {
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"inchikey": "YZTZEOZMYYOMGM-DSSGHVNRSA-N",
"smiles": "CC(=O)N1c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)nc2[C@H](Nc2ccccc2)[C@@H](C)[C@@H]1C1CC1"
},
"reactionStep": {
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"template": null,
"metadata": "{}"
},
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"isLeaf": false,
"molecule": {
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"inchikey": "RZGMLGHUIUWSOG-UHFFFAOYSA-N",
"smiles": "CC(=O)N1c2ccc(OS(=O)(=O)C(F)(F)F)nc2C(Nc2ccccc2)C(C)C1C1CC1"
},
"reactionStep": {
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},
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"molecule": {
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"smiles": "CC(=O)N1c2ccc(=O)[nH]c2C(Nc2ccccc2)C(C)C1C1CC1"
},
"reactionStep": {
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"metadata": "{}"
},
"children": [
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"molecule": {
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},
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"molecule": {
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"smiles": "Brc1ccccc1"
},
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"children": []
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{
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"molecule": {
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"smiles": "COc1ccc2c(n1)[C@H](N)[C@@H](C)[C@H](C1CC1)N2C(C)=O"
},
"reactionStep": {
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"reactionHash": "19fe2bcc71b0a8e6aa100627beac8cb323ae8db3c388bc24779d17ef9baae096",
"template": null,
"metadata": "{}"
},
"children": [
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"moleculeId": "yr4gqjfwzy3c5lo920wm0899",
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"isLeaf": false,
"molecule": {
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"inchikey": "DAFPLGXHTRJLNH-JEWAVWJGSA-N",
"smiles": "COc1ccc2c(n1)[C@H](NC(=O)OCc1ccccc1)[C@@H](C)[C@H](C1CC1)N2C(C)=O"
},
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"children": [
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"molecule": {
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"smiles": "CC(=O)Cl"
},
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"children": []
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{
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"smiles": "COc1ccc2c(n1)[C@H](NC(=O)OCc1ccccc1)[C@@H](C)[C@H](C1CC1)N2"
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"children": [
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"smiles": "C/C=C/NC(=O)OCc1ccccc1"
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{
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"smiles": "COc1ccc(N)cn1"
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{
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"smiles": "O=CC1CC1"
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{
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}
]
}
]
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{
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{
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]
}
]
}
}