Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1ccccc1C[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)O
InChiKey
AUBZJNJMXKWNRZ-OBDYRVMHSA-N
Route Content Hash
f81712b0d6bde8a52698eae9b59eb38308a13941e67d1ba04c1e0fcd2f78c6ca
Route Signature
e447c00ce9e3591e8bab43d1f8c1ab607420b8b687540e03053a6cbc49b1d983
Synthesis route with 6 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzsz200lbxvdd1vrf0irt",
"signature": "e447c00ce9e3591e8bab43d1f8c1ab607420b8b687540e03053a6cbc49b1d983",
"contentHash": "f81712b0d6bde8a52698eae9b59eb38308a13941e67d1ba04c1e0fcd2f78c6ca",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisbzsz200laxvddmwhl8lfl",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-050/190",
"moleculeId": "ox1iaensmi82o9auw7kyfk8y",
"routeLength": 6,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "ox1iaensmi82o9auw7kyfk8y",
"inchikey": "AUBZJNJMXKWNRZ-OBDYRVMHSA-N",
"smiles": "COc1ccccc1C[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzsz200lcxvddtklown86",
"routeId": "cmisbzsz200lbxvdd1vrf0irt",
"moleculeId": "ox1iaensmi82o9auw7kyfk8y",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "ox1iaensmi82o9auw7kyfk8y",
"inchikey": "AUBZJNJMXKWNRZ-OBDYRVMHSA-N",
"smiles": "COc1ccccc1C[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)O"
},
"children": [
{
"id": "cmisbzsz200ldxvdd4lqnu9ma",
"routeId": "cmisbzsz200lbxvdd1vrf0irt",
"moleculeId": "h1vo910g8rsbwy8vzys4s9ee",
"parentId": "cmisbzsz200lcxvddtklown86",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "h1vo910g8rsbwy8vzys4s9ee",
"inchikey": "BCNZYOJHNLTNEZ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)Cl"
},
"children": []
},
{
"id": "cmisbzsz300lexvdd1xbv6n46",
"routeId": "cmisbzsz200lbxvdd1vrf0irt",
"moleculeId": "zb5qo08ruf96at1h64ikf1gy",
"parentId": "cmisbzsz200lcxvddtklown86",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "zb5qo08ruf96at1h64ikf1gy",
"inchikey": "YLTJGGCMSCSVMD-HKBOAZHASA-N",
"smiles": "COc1ccccc1C[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)O"
},
"children": [
{
"id": "cmisbzsz300lfxvddu5dt9nq8",
"routeId": "cmisbzsz200lbxvdd1vrf0irt",
"moleculeId": "uw5hhczab54y6167uvm1q4jo",
"parentId": "cmisbzsz300lexvdd1xbv6n46",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "uw5hhczab54y6167uvm1q4jo",
"inchikey": "FANNWQVOEGQBGJ-URVUXULASA-N",
"smiles": "COc1ccccc1C[C@@H]1C[C@@H]([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)OC1=O"
},
"children": [
{
"id": "cmisbzsz300lhxvdd5tduqlhw",
"routeId": "cmisbzsz200lbxvdd1vrf0irt",
"moleculeId": "s3rxtxbdltx0khum0d01e81n",
"parentId": "cmisbzsz300lfxvddu5dt9nq8",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "s3rxtxbdltx0khum0d01e81n",
"inchikey": "YZDUNYUENNWBRE-KBPBESRZSA-N",
"smiles": "CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H]1CCC(=O)O1"
},
"children": [
{
"id": "cmisbzsz300ljxvddpwunu07z",
"routeId": "cmisbzsz200lbxvdd1vrf0irt",
"moleculeId": "z0g6536a74qtfgqa7xuaytjq",
"parentId": "cmisbzsz300lhxvdd5tduqlhw",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "z0g6536a74qtfgqa7xuaytjq",
"inchikey": "NVPOUMXZERMIJK-STQMWFEESA-N",
"smiles": "CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H]1CO1"
},
"children": [
{
"id": "cmisbzsz300llxvdddc40rg6z",
"routeId": "cmisbzsz200lbxvdd1vrf0irt",
"moleculeId": "zrkmx7ipeejklfv7wlwkzxg9",
"parentId": "cmisbzsz300ljxvddpwunu07z",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "zrkmx7ipeejklfv7wlwkzxg9",
"inchikey": "WNAHEVXTGAEKIY-CYBMUJFWSA-N",
"smiles": "C=C[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C"
},
"children": [
{
"id": "cmisbzsz400lnxvddnn8ww9l2",
"routeId": "cmisbzsz200lbxvdd1vrf0irt",
"moleculeId": "h98nm525hjzdvwxo2v7rzrw3",
"parentId": "cmisbzsz300llxvdddc40rg6z",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "h98nm525hjzdvwxo2v7rzrw3",
"inchikey": "ZJTYRNPLVNMVPQ-LBPRGKRZSA-N",
"smiles": "CC(C)(C)OC(=O)N[C@H](C=O)Cc1ccccc1"
},
"children": []
},
{
"id": "cmisbzsz400loxvdd5d5qri1w",
"routeId": "cmisbzsz200lbxvdd1vrf0irt",
"moleculeId": "rbgn69rl0ch1fv2ktqf5n52y",
"parentId": "cmisbzsz300llxvdddc40rg6z",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "rbgn69rl0ch1fv2ktqf5n52y",
"inchikey": "SDTMFDGELKWGFT-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[O-]"
},
"children": []
}
]
},
{
"id": "cmisbzsz400lmxvddjvxhipj5",
"routeId": "cmisbzsz200lbxvdd1vrf0irt",
"moleculeId": "zjl0gr3hld2oe06tv2vsuso6",
"parentId": "cmisbzsz300ljxvddpwunu07z",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "zjl0gr3hld2oe06tv2vsuso6",
"inchikey": "NHQDETIJWKXCTC-UHFFFAOYSA-N",
"smiles": "O=C(OO)c1cccc(Cl)c1"
},
"children": []
}
]
},
{
"id": "cmisbzsz300lkxvddc02gy6bt",
"routeId": "cmisbzsz200lbxvdd1vrf0irt",
"moleculeId": "ec71au9c3ik5c5rrrxlt9j0b",
"parentId": "cmisbzsz300lhxvdd5tduqlhw",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ec71au9c3ik5c5rrrxlt9j0b",
"inchikey": "HHFAWKCIHAUFRX-UHFFFAOYSA-N",
"smiles": "CC[O-]"
},
"children": []
}
]
},
{
"id": "cmisbzsz300lixvddwtlo2fds",
"routeId": "cmisbzsz200lbxvdd1vrf0irt",
"moleculeId": "wovibmn5q8p0kbxa38kqtkye",
"parentId": "cmisbzsz300lfxvddu5dt9nq8",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "wovibmn5q8p0kbxa38kqtkye",
"inchikey": "WUBIORLAMPVGFJ-UHFFFAOYSA-N",
"smiles": "COc1ccccc1CI"
},
"children": []
}
]
},
{
"id": "cmisbzsz300lgxvddw4bzighy",
"routeId": "cmisbzsz200lbxvdd1vrf0irt",
"moleculeId": "fmut2ljgaenf72m21u0e6207",
"parentId": "cmisbzsz300lexvdd1xbv6n46",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "fmut2ljgaenf72m21u0e6207",
"inchikey": "XLYOFNOQVPJJNP-UHFFFAOYSA-M",
"smiles": "[OH-]"
},
"children": []
}
]
}
]
}
}