Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C=C(C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)OC
InChiKey
WEOZVICTYHDMAR-NRFANRHFSA-N
Route Content Hash
135349127d531bb07e5f4928e5508ad92b334cdf0c917eb319259f6fe1afacb1
Route Signature
6ba5a7dbd5c03de031ecec7e288ec3f873cb2bcd135a0691ffda73de73dd9e51
Synthesis route with 3 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzt1y00x8xvdd4hy8m6dr",
"signature": "6ba5a7dbd5c03de031ecec7e288ec3f873cb2bcd135a0691ffda73de73dd9e51",
"contentHash": "135349127d531bb07e5f4928e5508ad92b334cdf0c917eb319259f6fe1afacb1",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisbzt1y00x7xvdda7shuqle",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-079/190",
"moleculeId": "cg6hvwijn42pkjbigixa7le9",
"routeLength": 3,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "cg6hvwijn42pkjbigixa7le9",
"inchikey": "WEOZVICTYHDMAR-NRFANRHFSA-N",
"smiles": "C=C(C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)OC"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzt1z00x9xvddgkfmugmt",
"routeId": "cmisbzt1y00x8xvdd4hy8m6dr",
"moleculeId": "cg6hvwijn42pkjbigixa7le9",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "cg6hvwijn42pkjbigixa7le9",
"inchikey": "WEOZVICTYHDMAR-NRFANRHFSA-N",
"smiles": "C=C(C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)OC"
},
"children": [
{
"id": "cmisbzt1z00xaxvdd3jtsuy8s",
"routeId": "cmisbzt1y00x8xvdd4hy8m6dr",
"moleculeId": "pap5mom6w3ek5qc4o1ok17nf",
"parentId": "cmisbzt1z00x9xvddgkfmugmt",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "pap5mom6w3ek5qc4o1ok17nf",
"inchikey": "BZZCYOUFFDJTBH-FQEVSTJZSA-N",
"smiles": "C=C(C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)O"
},
"children": [
{
"id": "cmisbzt1z00xcxvddozcigyko",
"routeId": "cmisbzt1y00x8xvdd4hy8m6dr",
"moleculeId": "evt7051runbx2br4l0ki9toc",
"parentId": "cmisbzt1z00xaxvdd3jtsuy8s",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "evt7051runbx2br4l0ki9toc",
"inchikey": "WSFSSNUMVMOOMR-UHFFFAOYSA-N",
"smiles": "C=O"
},
"children": []
},
{
"id": "cmisbzt1z00xdxvdd1j9kbigl",
"routeId": "cmisbzt1y00x8xvdd4hy8m6dr",
"moleculeId": "ybh3pg0yu1q8hsgkfao0py0d",
"parentId": "cmisbzt1z00xaxvdd3jtsuy8s",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "ybh3pg0yu1q8hsgkfao0py0d",
"inchikey": "ZWSUFNTXIHALLB-QHCPKHFHSA-N",
"smiles": "COc1ccc(CN2C(=O)CC[C@H]2Cc2ccc(-c3ccccc3)cc2)cc1"
},
"children": [
{
"id": "cmisbzt2000xhxvdduvd5cbfn",
"routeId": "cmisbzt1y00x8xvdd4hy8m6dr",
"moleculeId": "jct4votr32shupkbsggfel6z",
"parentId": "cmisbzt1z00xdxvdd1j9kbigl",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "jct4votr32shupkbsggfel6z",
"inchikey": "MOHYOXXOKFQHDC-UHFFFAOYSA-N",
"smiles": "COc1ccc(CCl)cc1"
},
"children": []
},
{
"id": "cmisbzt2000xixvddumw0jmp0",
"routeId": "cmisbzt1y00x8xvdd4hy8m6dr",
"moleculeId": "ebq65bm6oaa397zc9iwk57l9",
"parentId": "cmisbzt1z00xdxvdd1j9kbigl",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ebq65bm6oaa397zc9iwk57l9",
"inchikey": "SOBIWLIICMUXJK-INIZCTEOSA-N",
"smiles": "O=C1CC[C@@H](Cc2ccc(-c3ccccc3)cc2)N1"
},
"children": []
}
]
},
{
"id": "cmisbzt1z00xexvddd8yhdd14",
"routeId": "cmisbzt1y00x8xvdd4hy8m6dr",
"moleculeId": "ubw4bpf4qmrt0k7iiw7sv8pu",
"parentId": "cmisbzt1z00xaxvdd3jtsuy8s",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ubw4bpf4qmrt0k7iiw7sv8pu",
"inchikey": "XLYOFNOQVPJJNP-UHFFFAOYSA-N",
"smiles": "O"
},
"children": []
},
{
"id": "cmisbzt1z00xfxvddy6t9zyhu",
"routeId": "cmisbzt1y00x8xvdd4hy8m6dr",
"moleculeId": "nzasfdca4bxs55h0uuu0l653",
"parentId": "cmisbzt1z00xaxvdd3jtsuy8s",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "nzasfdca4bxs55h0uuu0l653",
"inchikey": "PASDCCFISLVPSO-UHFFFAOYSA-N",
"smiles": "O=C(Cl)c1ccccc1"
},
"children": []
},
{
"id": "cmisbzt2000xgxvddeqvv7iez",
"routeId": "cmisbzt1y00x8xvdd4hy8m6dr",
"moleculeId": "fmut2ljgaenf72m21u0e6207",
"parentId": "cmisbzt1z00xaxvdd3jtsuy8s",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "fmut2ljgaenf72m21u0e6207",
"inchikey": "XLYOFNOQVPJJNP-UHFFFAOYSA-M",
"smiles": "[OH-]"
},
"children": []
}
]
},
{
"id": "cmisbzt1z00xbxvdd2ljsrgsn",
"routeId": "cmisbzt1y00x8xvdd4hy8m6dr",
"moleculeId": "ys07po5grju8gue9vbw38kci",
"parentId": "cmisbzt1z00x9xvddgkfmugmt",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ys07po5grju8gue9vbw38kci",
"inchikey": "BVKZGUZCCUSVTD-UHFFFAOYSA-L",
"smiles": "O=C([O-])[O-]"
},
"children": []
}
]
}
}