Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOC(=O)CCc1cc2cc(-c3noc(-c4ccc(OC(C)C)c(Cl)c4)n3)ccc2[nH]1
InChiKey
NGTIRBKNJJNXHW-UHFFFAOYSA-N
Route Content Hash
a86abdd96f4f6325b2bf19cadcbb43cd8e36b5bd0cc51f3ba6c1f5bf518cf5cd
Route Signature
8a60f937386f3ee325cab1289146bfacf44316b45912e85b6eb0e799eae0b5cb
Synthesis route with 4 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzta701zbxvddk0th6kxs",
"signature": "8a60f937386f3ee325cab1289146bfacf44316b45912e85b6eb0e799eae0b5cb",
"contentHash": "a86abdd96f4f6325b2bf19cadcbb43cd8e36b5bd0cc51f3ba6c1f5bf518cf5cd",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisbzta701zaxvddry7ffuuy",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-165/190",
"moleculeId": "wghwx2fp2e25ln71ofplkxbg",
"routeLength": 4,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "wghwx2fp2e25ln71ofplkxbg",
"inchikey": "NGTIRBKNJJNXHW-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CCc1cc2cc(-c3noc(-c4ccc(OC(C)C)c(Cl)c4)n3)ccc2[nH]1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzta701zcxvddf14p9wsn",
"routeId": "cmisbzta701zbxvddk0th6kxs",
"moleculeId": "wghwx2fp2e25ln71ofplkxbg",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "wghwx2fp2e25ln71ofplkxbg",
"inchikey": "NGTIRBKNJJNXHW-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CCc1cc2cc(-c3noc(-c4ccc(OC(C)C)c(Cl)c4)n3)ccc2[nH]1"
},
"children": [
{
"id": "cmisbzta801zdxvddudhqeko7",
"routeId": "cmisbzta701zbxvddk0th6kxs",
"moleculeId": "lqcw7elpo8tn4asdktdes98r",
"parentId": "cmisbzta701zcxvddf14p9wsn",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lqcw7elpo8tn4asdktdes98r",
"inchikey": "QXSPLPLQLJAPSM-UHFFFAOYSA-N",
"smiles": "CC(C)Oc1ccc(C(=O)O)cc1Cl"
},
"children": []
},
{
"id": "cmisbzta801zexvddz4c7315b",
"routeId": "cmisbzta701zbxvddk0th6kxs",
"moleculeId": "v7996tducxd4n3x9cnsz752h",
"parentId": "cmisbzta701zcxvddf14p9wsn",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "v7996tducxd4n3x9cnsz752h",
"inchikey": "ZKKLVZVRMXFRDI-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CCc1cc2cc(C(=N)NO)ccc2[nH]1"
},
"children": [
{
"id": "cmisbzta801zfxvddxaqzpsfj",
"routeId": "cmisbzta701zbxvddk0th6kxs",
"moleculeId": "t8jeuywvl57qz4d92q6helos",
"parentId": "cmisbzta801zexvddz4c7315b",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "t8jeuywvl57qz4d92q6helos",
"inchikey": "XKWKAVFPVBNHDO-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CCc1cc2cc(C#N)ccc2[nH]1"
},
"children": [
{
"id": "cmisbzta801zhxvddjmr039lr",
"routeId": "cmisbzta701zbxvddk0th6kxs",
"moleculeId": "wmf6rp5brzh1zakzjtx1hsv6",
"parentId": "cmisbzta801zfxvddxaqzpsfj",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "wmf6rp5brzh1zakzjtx1hsv6",
"inchikey": "WVLULOIBKLNKAX-GQCTYLIASA-N",
"smiles": "CCOC(=O)/C=C/c1cc2cc(C#N)ccc2[nH]1"
},
"children": [
{
"id": "cmisbzta901zixvdd9rp7sa9p",
"routeId": "cmisbzta701zbxvddk0th6kxs",
"moleculeId": "gomcha77t1pv4ftxweyby6rz",
"parentId": "cmisbzta801zhxvddjmr039lr",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "gomcha77t1pv4ftxweyby6rz",
"inchikey": "IIHPVYJPDKJYOU-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1"
},
"children": []
},
{
"id": "cmisbzta901zjxvddxpkmgh03",
"routeId": "cmisbzta701zbxvddk0th6kxs",
"moleculeId": "cuk02b35selh16xr0g6pnnea",
"parentId": "cmisbzta801zhxvddjmr039lr",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "cuk02b35selh16xr0g6pnnea",
"inchikey": "JKTIDDAYCYZLHY-UHFFFAOYSA-N",
"smiles": "N#Cc1ccc2[nH]c(C=O)cc2c1"
},
"children": []
}
]
}
]
},
{
"id": "cmisbzta801zgxvdd4szvwtkf",
"routeId": "cmisbzta701zbxvddk0th6kxs",
"moleculeId": "b3s0omgftr7h7fhmhw87veqp",
"parentId": "cmisbzta801zexvddz4c7315b",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "AVXURJPOCDRRFD-UHFFFAOYSA-N",
"smiles": "NO"
},
"children": []
}
]
}
]
}
}