Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=S(=O)(C#Cc1ccc(Cl)cc1)N1CCNCC1
InChiKey
LABGUSBSVXFLOY-UHFFFAOYSA-N
Route Signature
0e69f06092f166e8100cb3c6c0460ac5609085f5cfd7c4ab48633406fa9a834f
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_6108a3ca715a3eeebb587caf",
"signature": "0e69f06092f166e8100cb3c6c0460ac5609085f5cfd7c4ab48633406fa9a834f",
"contentHash": "3b128de755d9e8bdb2a042c8b9b9584adf8d027e67722e978db055ab9f8e2feb",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_75903fd9c3d5981d13dde924",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-081/190",
"moleculeId": "sa_8e7cd5bbf974a38b659363ee",
"smiles": "O=S(=O)(C#Cc1ccc(Cl)cc1)N1CCNCC1",
"routeLength": 3,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_8e7cd5bbf974a38b659363ee",
"inchikey": "LABGUSBSVXFLOY-UHFFFAOYSA-N",
"smiles": "O=S(=O)(C#Cc1ccc(Cl)cc1)N1CCNCC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "19035",
"routeId": "sa_6108a3ca715a3eeebb587caf",
"moleculeId": "sa_8e7cd5bbf974a38b659363ee",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_8e7cd5bbf974a38b659363ee",
"inchikey": "LABGUSBSVXFLOY-UHFFFAOYSA-N",
"smiles": "O=S(=O)(C#Cc1ccc(Cl)cc1)N1CCNCC1"
},
"smiles": "O=S(=O)(C#Cc1ccc(Cl)cc1)N1CCNCC1",
"reactionStepId": "sa_7ea013193693e10b1f9673db",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_7ea013193693e10b1f9673db",
"reactionHash": "5bc1748876999064104f8d93f64fe5f61956bfc98bd0402f2195cb134d3b6019"
},
"children": [
{
"id": "19036",
"routeId": "sa_6108a3ca715a3eeebb587caf",
"moleculeId": "sa_0178b8fcbec2f47b086a8e43",
"parentId": "19035",
"isLeaf": false,
"molecule": {
"id": "sa_0178b8fcbec2f47b086a8e43",
"inchikey": "NXZZTTITOWGKTO-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCN(S(=O)(=O)C#Cc2ccc(Cl)cc2)CC1"
},
"smiles": "CC(C)(C)OC(=O)N1CCN(S(=O)(=O)C#Cc2ccc(Cl)cc2)CC1",
"reactionStepId": "sa_28f3c0c13eaf3e81765b7eaf",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_28f3c0c13eaf3e81765b7eaf",
"reactionHash": "5a6518344c25ac7c05c18592be803859644a1ffa5d13fba9650432b3f5485911"
},
"children": [
{
"id": "19037",
"routeId": "sa_6108a3ca715a3eeebb587caf",
"moleculeId": "sa_c25743c06b6f92937fb56379",
"parentId": "19036",
"isLeaf": false,
"molecule": {
"id": "sa_c25743c06b6f92937fb56379",
"inchikey": "TZRCKEJBCNIYST-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCN(S(=O)(=O)CC(=O)c2ccc(Cl)cc2)CC1"
},
"smiles": "CC(C)(C)OC(=O)N1CCN(S(=O)(=O)CC(=O)c2ccc(Cl)cc2)CC1",
"reactionStepId": "sa_238d8ef016c6761b1e8790b3",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_238d8ef016c6761b1e8790b3",
"reactionHash": "976795f14c0dd71197bdf9e80a5f8121e716d6d7a55f7781e1dac292ea85053a"
},
"children": [
{
"id": "19038",
"routeId": "sa_6108a3ca715a3eeebb587caf",
"moleculeId": "sa_1495c4348dfc6ae7f8a5b455",
"parentId": "19037",
"isLeaf": true,
"molecule": {
"id": "sa_1495c4348dfc6ae7f8a5b455",
"inchikey": "KEVJRVHXORTWTR-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCN(S(C)(=O)=O)CC1"
},
"smiles": "CC(C)(C)OC(=O)N1CCN(S(C)(=O)=O)CC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19039",
"routeId": "sa_6108a3ca715a3eeebb587caf",
"moleculeId": "sa_dc722f6b2b5d6f1725490791",
"parentId": "19037",
"isLeaf": true,
"molecule": {
"id": "sa_dc722f6b2b5d6f1725490791",
"inchikey": "LXNFVVDCCWUUKC-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(Cl)cc1"
},
"smiles": "COC(=O)c1ccc(Cl)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}