Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1ccc2nccc(C(N)CC[C@@H]3CCN(CCSc4cccs4)C[C@@H]3C(=O)O)c2c1
InChiKey
YYZWBWXUIYJNMQ-HWWMDGIVSA-N
Route Signature
4c6699defd28f6364b240d901e53e3c2685ea06bad081764cda6f91147ea1dca
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_f7c450bef0adf6d029bf033a",
"signature": "4c6699defd28f6364b240d901e53e3c2685ea06bad081764cda6f91147ea1dca",
"contentHash": "626c5dd115c6be27cfa4c4b6c7a160bdd33538015be84f1ba488c34f0c1b19dd",
"length": 4,
"isConvergent": false
},
"target": {
"id": "sa_643b145dd0d525bcdd821946",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-031/190",
"moleculeId": "sa_a9e58ebe2a804b6c1e805416",
"smiles": "COc1ccc2nccc(C(N)CC[C@@H]3CCN(CCSc4cccs4)C[C@@H]3C(=O)O)c2c1",
"routeLength": 4,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_a9e58ebe2a804b6c1e805416",
"inchikey": "YYZWBWXUIYJNMQ-HWWMDGIVSA-N",
"smiles": "COc1ccc2nccc(C(N)CC[C@@H]3CCN(CCSc4cccs4)C[C@@H]3C(=O)O)c2c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "18421",
"routeId": "sa_f7c450bef0adf6d029bf033a",
"moleculeId": "sa_a9e58ebe2a804b6c1e805416",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_a9e58ebe2a804b6c1e805416",
"inchikey": "YYZWBWXUIYJNMQ-HWWMDGIVSA-N",
"smiles": "COc1ccc2nccc(C(N)CC[C@@H]3CCN(CCSc4cccs4)C[C@@H]3C(=O)O)c2c1"
},
"smiles": "COc1ccc2nccc(C(N)CC[C@@H]3CCN(CCSc4cccs4)C[C@@H]3C(=O)O)c2c1",
"reactionStepId": "sa_c8628a8ac0782b4032f3a654",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_c8628a8ac0782b4032f3a654",
"reactionHash": "a991cfd444f979ed79a7851b440e3bf3339103cf8996f80b8efe6aee675e0269"
},
"children": [
{
"id": "18422",
"routeId": "sa_f7c450bef0adf6d029bf033a",
"moleculeId": "sa_c3fb5ea727975f11b7ec525c",
"parentId": "18421",
"isLeaf": false,
"molecule": {
"id": "sa_c3fb5ea727975f11b7ec525c",
"inchikey": "WATMDVKCPWPHMS-QLJVCMTQSA-N",
"smiles": "COC(=O)[C@H]1CN(CCSc2cccs2)CC[C@H]1CCC(N)c1ccnc2ccc(OC)cc12"
},
"smiles": "COC(=O)[C@H]1CN(CCSc2cccs2)CC[C@H]1CCC(N)c1ccnc2ccc(OC)cc12",
"reactionStepId": "sa_15770c89c042d4709b4d2f3e",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_15770c89c042d4709b4d2f3e",
"reactionHash": "4ddb75bb3fe0650506c274000b21a02049ab7cd9d91b20172c0793ea7bdfb2ba"
},
"children": [
{
"id": "18423",
"routeId": "sa_f7c450bef0adf6d029bf033a",
"moleculeId": "sa_336904c3a1d67cce4d6ebf0b",
"parentId": "18422",
"isLeaf": false,
"molecule": {
"id": "sa_336904c3a1d67cce4d6ebf0b",
"inchikey": "KQWSNQIEKDGDAA-GCJKJVERSA-N",
"smiles": "COC(=O)[C@H]1CN(CCSc2cccs2)CC[C@H]1CCC(=NO)c1ccnc2ccc(OC)cc12"
},
"smiles": "COC(=O)[C@H]1CN(CCSc2cccs2)CC[C@H]1CCC(=NO)c1ccnc2ccc(OC)cc12",
"reactionStepId": "sa_518fa15ffe25bd05a6080421",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_518fa15ffe25bd05a6080421",
"reactionHash": "fb86a3fc493824be4fbc3196aef5a24906dd6efa4eb618da1bc59c4b2ded51dd"
},
"children": [
{
"id": "18424",
"routeId": "sa_f7c450bef0adf6d029bf033a",
"moleculeId": "sa_04a18e3f07bde82ca29399ee",
"parentId": "18423",
"isLeaf": true,
"molecule": {
"id": "sa_04a18e3f07bde82ca29399ee",
"inchikey": "AVXURJPOCDRRFD-UHFFFAOYSA-N",
"smiles": "NO"
},
"smiles": "NO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "18425",
"routeId": "sa_f7c450bef0adf6d029bf033a",
"moleculeId": "sa_64cd0edaf37bb654313ae167",
"parentId": "18423",
"isLeaf": false,
"molecule": {
"id": "sa_64cd0edaf37bb654313ae167",
"inchikey": "WLAWPCSMKRSEEU-GCJKJVERSA-N",
"smiles": "COC(=O)[C@H]1CN(CCSc2cccs2)CC[C@H]1CCC(=O)c1ccnc2ccc(OC)cc12"
},
"smiles": "COC(=O)[C@H]1CN(CCSc2cccs2)CC[C@H]1CCC(=O)c1ccnc2ccc(OC)cc12",
"reactionStepId": "sa_1c91fed9a4618297a1f7c152",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_1c91fed9a4618297a1f7c152",
"reactionHash": "2bd9b1bae98a9eafcc09e2993fde2de833e989981f1226567cf03264e0e1b330"
},
"children": [
{
"id": "18426",
"routeId": "sa_f7c450bef0adf6d029bf033a",
"moleculeId": "sa_10499b25891c15ce8c78da2e",
"parentId": "18425",
"isLeaf": true,
"molecule": {
"id": "sa_10499b25891c15ce8c78da2e",
"inchikey": "ODLUBLURAWVYJD-UHFFFAOYSA-N",
"smiles": "BrCCSc1cccs1"
},
"smiles": "BrCCSc1cccs1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "18427",
"routeId": "sa_f7c450bef0adf6d029bf033a",
"moleculeId": "sa_7f793e8569702fa8e71bf8c6",
"parentId": "18425",
"isLeaf": true,
"molecule": {
"id": "sa_7f793e8569702fa8e71bf8c6",
"inchikey": "SGFHXWJMYMNURF-DYVFJYSZSA-N",
"smiles": "COC(=O)[C@H]1CNCC[C@H]1CCC(=O)c1ccnc2ccc(OC)cc12"
},
"smiles": "COC(=O)[C@H]1CNCC[C@H]1CCC(=O)c1ccnc2ccc(OC)cc12",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
}
}