Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C[Si](C)(C)CCOCn1cc(C2CCc3c(C(=O)O)nn(COCC[Si](C)(C)C)c3C2)cn1
InChiKey
AXWITZNPZUYMMK-UHFFFAOYSA-N
Route Content Hash
50d98ec130e87eb574ec251fb2b1661ade1a2946e5363d91d50f2bf5910ebb9b
Route Signature
7822f614ef6cfcefe01f6c3dd3b316665c0c0a2e7f49c585cd364eeece13f122
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": "cmisbzsvr008axvdd1lc966a0",
"signature": "7822f614ef6cfcefe01f6c3dd3b316665c0c0a2e7f49c585cd364eeece13f122",
"contentHash": "50d98ec130e87eb574ec251fb2b1661ade1a2946e5363d91d50f2bf5910ebb9b",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisbzsvq0089xvdduavooq4x",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-021/190",
"moleculeId": "rzz734jwof6915voh0uges18",
"routeLength": 4,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "rzz734jwof6915voh0uges18",
"inchikey": "AXWITZNPZUYMMK-UHFFFAOYSA-N",
"smiles": "C[Si](C)(C)CCOCn1cc(C2CCc3c(C(=O)O)nn(COCC[Si](C)(C)C)c3C2)cn1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzsvs008bxvdd5faltptr",
"routeId": "cmisbzsvr008axvdd1lc966a0",
"moleculeId": "rzz734jwof6915voh0uges18",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "rzz734jwof6915voh0uges18",
"inchikey": "AXWITZNPZUYMMK-UHFFFAOYSA-N",
"smiles": "C[Si](C)(C)CCOCn1cc(C2CCc3c(C(=O)O)nn(COCC[Si](C)(C)C)c3C2)cn1"
},
"children": [
{
"id": "cmisbzsvs008cxvdd4w0isp3a",
"routeId": "cmisbzsvr008axvdd1lc966a0",
"moleculeId": "y80iyqyvabf2bqes4cswcsl9",
"parentId": "cmisbzsvs008bxvdd5faltptr",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "y80iyqyvabf2bqes4cswcsl9",
"inchikey": "ZXBCGXCOSKKKOS-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1nn(COCC[Si](C)(C)C)c2c1CCC(c1cnn(COCC[Si](C)(C)C)c1)C2"
},
"children": [
{
"id": "cmisbzsvs008dxvddqsc3vv2p",
"routeId": "cmisbzsvr008axvdd1lc966a0",
"moleculeId": "art0dsolwrels3odcdbc052i",
"parentId": "cmisbzsvs008cxvdd4w0isp3a",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "art0dsolwrels3odcdbc052i",
"inchikey": "UBBLHNGCFUMFAJ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1n[nH]c2c1CCC(c1cnn(COCC[Si](C)(C)C)c1)C2"
},
"children": [
{
"id": "cmisbzsvs008fxvdd263hc6zm",
"routeId": "cmisbzsvr008axvdd1lc966a0",
"moleculeId": "j9xmyc7cz1pibmijeaqkeq9a",
"parentId": "cmisbzsvs008dxvddqsc3vv2p",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "j9xmyc7cz1pibmijeaqkeq9a",
"inchikey": "SXVULKXHHFHBIA-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(=[N+]=[N-])C1(O)CCC(c2cnn(COCC[Si](C)(C)C)c2)CC1"
},
"children": [
{
"id": "cmisbzsvs008gxvdd7uhhtxst",
"routeId": "cmisbzsvr008axvdd1lc966a0",
"moleculeId": "x82vawy9ptssq74l74349vk9",
"parentId": "cmisbzsvs008fxvdd263hc6zm",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "x82vawy9ptssq74l74349vk9",
"inchikey": "YVPJCJLMRRTDMQ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C=[N+]=[N-]"
},
"children": []
},
{
"id": "cmisbzsvt008hxvdd8kqcqfdl",
"routeId": "cmisbzsvr008axvdd1lc966a0",
"moleculeId": "qvm74nb7jg9mpqjiwpg67cf5",
"parentId": "cmisbzsvs008fxvdd263hc6zm",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qvm74nb7jg9mpqjiwpg67cf5",
"inchikey": "WTWHVRKVESWUOS-UHFFFAOYSA-N",
"smiles": "C[Si](C)(C)CCOCn1cc(C2CCC(=O)CC2)cn1"
},
"children": []
}
]
}
]
},
{
"id": "cmisbzsvs008exvdd7d4d913z",
"routeId": "cmisbzsvr008axvdd1lc966a0",
"moleculeId": "k2f21ng76sl1n7wgze2cepa2",
"parentId": "cmisbzsvs008cxvdd4w0isp3a",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "k2f21ng76sl1n7wgze2cepa2",
"inchikey": "BPXKZEMBEZGUAH-UHFFFAOYSA-N",
"smiles": "C[Si](C)(C)CCOCCl"
},
"children": []
}
]
}
]
}
}