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 Signature
faa9fea67cbe90b98767386bfcbc2d2c569fad9c0a412943bfb0d019c48f6879
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_8e2fc5a8f94d931122d7a97f",
"signature": "faa9fea67cbe90b98767386bfcbc2d2c569fad9c0a412943bfb0d019c48f6879",
"contentHash": "df8a7825ba0639e1a3115389cf87ef51225a302aaa9f847812fb8187bccdf788",
"length": 4,
"isConvergent": false
},
"target": {
"id": "sa_e74f4c0188c4683781be4906",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-021/190",
"moleculeId": "sa_d595f7a8825e1439afc4157e",
"smiles": "C[Si](C)(C)CCOCn1cc(C2CCc3c(C(=O)O)nn(COCC[Si](C)(C)C)c3C2)cn1",
"routeLength": 4,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_d595f7a8825e1439afc4157e",
"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": "18292",
"routeId": "sa_8e2fc5a8f94d931122d7a97f",
"moleculeId": "sa_d595f7a8825e1439afc4157e",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_d595f7a8825e1439afc4157e",
"inchikey": "AXWITZNPZUYMMK-UHFFFAOYSA-N",
"smiles": "C[Si](C)(C)CCOCn1cc(C2CCc3c(C(=O)O)nn(COCC[Si](C)(C)C)c3C2)cn1"
},
"smiles": "C[Si](C)(C)CCOCn1cc(C2CCc3c(C(=O)O)nn(COCC[Si](C)(C)C)c3C2)cn1",
"reactionStepId": "sa_2f5eff382e17a95a596c2298",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_2f5eff382e17a95a596c2298",
"reactionHash": "77434f2e71f38c64d23053cdaf68895a04fcec3320c8eb9520526450d0fcea99"
},
"children": [
{
"id": "18293",
"routeId": "sa_8e2fc5a8f94d931122d7a97f",
"moleculeId": "sa_5c9565051ace901d743ea3a0",
"parentId": "18292",
"isLeaf": false,
"molecule": {
"id": "sa_5c9565051ace901d743ea3a0",
"inchikey": "ZXBCGXCOSKKKOS-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1nn(COCC[Si](C)(C)C)c2c1CCC(c1cnn(COCC[Si](C)(C)C)c1)C2"
},
"smiles": "CCOC(=O)c1nn(COCC[Si](C)(C)C)c2c1CCC(c1cnn(COCC[Si](C)(C)C)c1)C2",
"reactionStepId": "sa_55d2f3c8e667ab6221d6d583",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_55d2f3c8e667ab6221d6d583",
"reactionHash": "b49abc9eec80c03e81df81be104e2f5f5a351145c0f7f2f50d2f6ba451b01a9f"
},
"children": [
{
"id": "18294",
"routeId": "sa_8e2fc5a8f94d931122d7a97f",
"moleculeId": "sa_57270a1e21fabfe8968ff93f",
"parentId": "18293",
"isLeaf": true,
"molecule": {
"id": "sa_57270a1e21fabfe8968ff93f",
"inchikey": "BPXKZEMBEZGUAH-UHFFFAOYSA-N",
"smiles": "C[Si](C)(C)CCOCCl"
},
"smiles": "C[Si](C)(C)CCOCCl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "18295",
"routeId": "sa_8e2fc5a8f94d931122d7a97f",
"moleculeId": "sa_f450bd63d1731d54a3bb39c9",
"parentId": "18293",
"isLeaf": false,
"molecule": {
"id": "sa_f450bd63d1731d54a3bb39c9",
"inchikey": "UBBLHNGCFUMFAJ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1n[nH]c2c1CCC(c1cnn(COCC[Si](C)(C)C)c1)C2"
},
"smiles": "CCOC(=O)c1n[nH]c2c1CCC(c1cnn(COCC[Si](C)(C)C)c1)C2",
"reactionStepId": "sa_84e0c9825ef041d97da22b30",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_84e0c9825ef041d97da22b30",
"reactionHash": "7eef14e9758ecd9b736db7c87db09d978f00b762725d37aef9e9c6d88bab70af"
},
"children": [
{
"id": "18296",
"routeId": "sa_8e2fc5a8f94d931122d7a97f",
"moleculeId": "sa_4f788b352b4806a6cbf27790",
"parentId": "18295",
"isLeaf": false,
"molecule": {
"id": "sa_4f788b352b4806a6cbf27790",
"inchikey": "SXVULKXHHFHBIA-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(=[N+]=[N-])C1(O)CCC(c2cnn(COCC[Si](C)(C)C)c2)CC1"
},
"smiles": "CCOC(=O)C(=[N+]=[N-])C1(O)CCC(c2cnn(COCC[Si](C)(C)C)c2)CC1",
"reactionStepId": "sa_21e51e9b56c5dc83974cedd0",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_21e51e9b56c5dc83974cedd0",
"reactionHash": "c21d68f744d167855c34a342aeac5898b3ffdbc6d80ab47f94af9649a81032a4"
},
"children": [
{
"id": "18297",
"routeId": "sa_8e2fc5a8f94d931122d7a97f",
"moleculeId": "sa_9c0edd662138810182ff5089",
"parentId": "18296",
"isLeaf": true,
"molecule": {
"id": "sa_9c0edd662138810182ff5089",
"inchikey": "WTWHVRKVESWUOS-UHFFFAOYSA-N",
"smiles": "C[Si](C)(C)CCOCn1cc(C2CCC(=O)CC2)cn1"
},
"smiles": "C[Si](C)(C)CCOCn1cc(C2CCC(=O)CC2)cn1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "18298",
"routeId": "sa_8e2fc5a8f94d931122d7a97f",
"moleculeId": "sa_01f3a467f28d6c336ac11add",
"parentId": "18296",
"isLeaf": true,
"molecule": {
"id": "sa_01f3a467f28d6c336ac11add",
"inchikey": "YVPJCJLMRRTDMQ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C=[N+]=[N-]"
},
"smiles": "CCOC(=O)C=[N+]=[N-]",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
}
}