Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Oc1ccc2c(c1)[C@H](c1ccc(OCCN3CCCC3)cc1)[C@H](c1ccccc1)CO2
InChiKey
QRXWEZWALGJSQO-BDYUSTAISA-N
Route Signature
82e6ae18060aa1581888c1ba0b4a88c6cf4612c65792d128e63a6c57e56ea681
Synthesis route with 5 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_4acfd176c02d6b4248036cee",
"signature": "82e6ae18060aa1581888c1ba0b4a88c6cf4612c65792d128e63a6c57e56ea681",
"contentHash": "6b4d2759b266b38adc587ce2c9560a7722b1747b25a1e1ad792e3f8b8338ea98",
"length": 5,
"isConvergent": true
},
"target": {
"id": "sa_57a844cdc0766269b610a9a4",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-190/190",
"moleculeId": "sa_2420a1bf65669e20f4871767",
"smiles": "Oc1ccc2c(c1)[C@H](c1ccc(OCCN3CCCC3)cc1)[C@H](c1ccccc1)CO2",
"routeLength": 5,
"isConvergent": true,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_2420a1bf65669e20f4871767",
"inchikey": "QRXWEZWALGJSQO-BDYUSTAISA-N",
"smiles": "Oc1ccc2c(c1)[C@H](c1ccc(OCCN3CCCC3)cc1)[C@H](c1ccccc1)CO2"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "20411",
"routeId": "sa_4acfd176c02d6b4248036cee",
"moleculeId": "sa_2420a1bf65669e20f4871767",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_2420a1bf65669e20f4871767",
"inchikey": "QRXWEZWALGJSQO-BDYUSTAISA-N",
"smiles": "Oc1ccc2c(c1)[C@H](c1ccc(OCCN3CCCC3)cc1)[C@H](c1ccccc1)CO2"
},
"smiles": "Oc1ccc2c(c1)[C@H](c1ccc(OCCN3CCCC3)cc1)[C@H](c1ccccc1)CO2",
"reactionStepId": "sa_fc15d9e4ca5ae2008ae6cf7c",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_fc15d9e4ca5ae2008ae6cf7c",
"reactionHash": "b8699ea04d25958d75cff66bdf21cc8f793298e15b5eadf6b00a56300ec648ac"
},
"children": [
{
"id": "20412",
"routeId": "sa_4acfd176c02d6b4248036cee",
"moleculeId": "sa_a932869611edf161ba8eed70",
"parentId": "20411",
"isLeaf": false,
"molecule": {
"id": "sa_a932869611edf161ba8eed70",
"inchikey": "VSOUJZJZNAEOMO-XCZPVHLTSA-N",
"smiles": "COc1ccc2c(c1)[C@H](c1ccc(OCCN3CCCC3)cc1)[C@H](c1ccccc1)CO2"
},
"smiles": "COc1ccc2c(c1)[C@H](c1ccc(OCCN3CCCC3)cc1)[C@H](c1ccccc1)CO2",
"reactionStepId": "sa_37ed47f527b4e1a6f23918eb",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_37ed47f527b4e1a6f23918eb",
"reactionHash": "b72168363a92d4a838375bcb82df205e558dfb619dae7f0b5dd47a9a4dfb1667"
},
"children": [
{
"id": "20413",
"routeId": "sa_4acfd176c02d6b4248036cee",
"moleculeId": "sa_75ada2ce70c32f566f044fa5",
"parentId": "20412",
"isLeaf": false,
"molecule": {
"id": "sa_75ada2ce70c32f566f044fa5",
"inchikey": "PLLFSDMXBJVTNT-UHFFFAOYSA-N",
"smiles": "COc1ccc2oc(=O)c(-c3ccccc3)c(-c3ccc(OC(C)=O)cc3)c2c1"
},
"smiles": "COc1ccc2oc(=O)c(-c3ccccc3)c(-c3ccc(OC(C)=O)cc3)c2c1",
"reactionStepId": "sa_1ac98a79662e4aa1bafe935b",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_1ac98a79662e4aa1bafe935b",
"reactionHash": "cb7d24c9a971432a46b100dcebdb0e236f55a948ef31ffb7214aae0680357c8a"
},
"children": [
{
"id": "20414",
"routeId": "sa_4acfd176c02d6b4248036cee",
"moleculeId": "sa_fe128eedeb15f611f2072f80",
"parentId": "20413",
"isLeaf": false,
"molecule": {
"id": "sa_fe128eedeb15f611f2072f80",
"inchikey": "JJCMYAOYXKKELK-UHFFFAOYSA-N",
"smiles": "COc1ccc(O)c(C(=O)c2ccc(O)cc2)c1"
},
"smiles": "COc1ccc(O)c(C(=O)c2ccc(O)cc2)c1",
"reactionStepId": "sa_f91961bf5929c0b75b2ece5d",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_f91961bf5929c0b75b2ece5d",
"reactionHash": "7824ca6c1706836d19f8da68172cb8a6ad2497f3e3cddd4444466a250218f85f"
},
"children": [
{
"id": "20415",
"routeId": "sa_4acfd176c02d6b4248036cee",
"moleculeId": "sa_1913bd750bfd71bd1f7d9cb9",
"parentId": "20414",
"isLeaf": false,
"molecule": {
"id": "sa_1913bd750bfd71bd1f7d9cb9",
"inchikey": "VHIAUFSBFMAZMF-UHFFFAOYSA-N",
"smiles": "COc1ccc(OC)c(C(=O)c2ccc(OCc3ccccc3)cc2)c1"
},
"smiles": "COc1ccc(OC)c(C(=O)c2ccc(OCc3ccccc3)cc2)c1",
"reactionStepId": "sa_2edfd70490310c624c830776",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_2edfd70490310c624c830776",
"reactionHash": "0519399cf390193bb1ec5b59d5cee8246b65cbedfb419348bd5a8c3259a2b688"
},
"children": [
{
"id": "20416",
"routeId": "sa_4acfd176c02d6b4248036cee",
"moleculeId": "sa_d7626d7fa4a9a5810b1f377a",
"parentId": "20415",
"isLeaf": true,
"molecule": {
"id": "sa_d7626d7fa4a9a5810b1f377a",
"inchikey": "ODRCQFDKAPYCDV-UHFFFAOYSA-N",
"smiles": "COc1ccc(OC)c(C(=O)N(C)C)c1"
},
"smiles": "COc1ccc(OC)c(C(=O)N(C)C)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "20417",
"routeId": "sa_4acfd176c02d6b4248036cee",
"moleculeId": "sa_7e66779a1fba8902db5bd8f8",
"parentId": "20415",
"isLeaf": true,
"molecule": {
"id": "sa_7e66779a1fba8902db5bd8f8",
"inchikey": "OUQSGILAXUXMGI-UHFFFAOYSA-N",
"smiles": "Brc1ccc(OCc2ccccc2)cc1"
},
"smiles": "Brc1ccc(OCc2ccccc2)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "20418",
"routeId": "sa_4acfd176c02d6b4248036cee",
"moleculeId": "sa_a7893fcf81826693d9b4bed4",
"parentId": "20413",
"isLeaf": false,
"molecule": {
"id": "sa_a7893fcf81826693d9b4bed4",
"inchikey": "WFDIJRYMOXRFFG-UHFFFAOYSA-N",
"smiles": "CC(=O)OC(C)=O"
},
"smiles": "CC(=O)OC(C)=O",
"reactionStepId": "sa_78e09fc76b7094a01cb237e9",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_78e09fc76b7094a01cb237e9",
"reactionHash": "953ec97e47c3aef8c1394ce00bc21ffdb57c1f3ab6a19381ab01e40eafe751a6"
},
"children": [
{
"id": "20419",
"routeId": "sa_4acfd176c02d6b4248036cee",
"moleculeId": "sa_88fde26d3849574155770f90",
"parentId": "20418",
"isLeaf": true,
"molecule": {
"id": "sa_88fde26d3849574155770f90",
"inchikey": "UERPUZBSSSAZJE-UHFFFAOYSA-N",
"smiles": "O=C1OC(=O)c2c(Cl)cccc21"
},
"smiles": "O=C1OC(=O)c2c(Cl)cccc21",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "20420",
"routeId": "sa_4acfd176c02d6b4248036cee",
"moleculeId": "sa_316c69cc72e7b5bf2d6e7feb",
"parentId": "20413",
"isLeaf": false,
"molecule": {
"id": "sa_316c69cc72e7b5bf2d6e7feb",
"inchikey": "WLJVXDMOQOGPHL-UHFFFAOYSA-N",
"smiles": "O=C(O)Cc1ccccc1"
},
"smiles": "O=C(O)Cc1ccccc1",
"reactionStepId": "sa_c6c8d044bb45cfece4f57ab2",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_c6c8d044bb45cfece4f57ab2",
"reactionHash": "1c823cb17248ed6e33b70a6524e90bca3c963e01fc0c93a033d70fad73f0f74b"
},
"children": [
{
"id": "20421",
"routeId": "sa_4acfd176c02d6b4248036cee",
"moleculeId": "sa_1251ba51e6591c9bed1438fe",
"parentId": "20420",
"isLeaf": true,
"molecule": {
"id": "sa_1251ba51e6591c9bed1438fe",
"inchikey": "FPYJFEHAWHCUMM-UHFFFAOYSA-N",
"smiles": "O=C1C=CC(=O)O1"
},
"smiles": "O=C1C=CC(=O)O1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "20422",
"routeId": "sa_4acfd176c02d6b4248036cee",
"moleculeId": "sa_d985530c12d5bb0a08b80f02",
"parentId": "20420",
"isLeaf": true,
"molecule": {
"id": "sa_d985530c12d5bb0a08b80f02",
"inchikey": "IISBACLAFKSPIT-UHFFFAOYSA-N",
"smiles": "CC(C)(c1ccc(O)cc1)c1ccc(O)cc1"
},
"smiles": "CC(C)(c1ccc(O)cc1)c1ccc(O)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "20423",
"routeId": "sa_4acfd176c02d6b4248036cee",
"moleculeId": "sa_d768e914263ab759a3d938e1",
"parentId": "20412",
"isLeaf": true,
"molecule": {
"id": "sa_d768e914263ab759a3d938e1",
"inchikey": "RMGFLMXDCGQKPS-UHFFFAOYSA-N",
"smiles": "ClCCN1CCCC1"
},
"smiles": "ClCCN1CCCC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}