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 Signature
6ba5a7dbd5c03de031ecec7e288ec3f873cb2bcd135a0691ffda73de73dd9e51
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzt1y00x8xvdd4hy8m6dr",
"signature": "6ba5a7dbd5c03de031ecec7e288ec3f873cb2bcd135a0691ffda73de73dd9e51",
"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,
"reactionStepId": "aoxvh8g1xdffhjkzbfz1u3xl",
"isLeaf": false,
"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"
},
"reactionStep": {
"id": "aoxvh8g1xdffhjkzbfz1u3xl",
"reactionHash": "7131a284f911b0c799627c94929e3d9a451ced80948f7cc07d68c086dc0e4f2b",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt1z00xaxvdd3jtsuy8s",
"routeId": "cmisbzt1y00x8xvdd4hy8m6dr",
"moleculeId": "pap5mom6w3ek5qc4o1ok17nf",
"parentId": "cmisbzt1z00x9xvddgkfmugmt",
"reactionStepId": "fksj0w5zmvr7rq0x57771wbt",
"isLeaf": false,
"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"
},
"reactionStep": {
"id": "fksj0w5zmvr7rq0x57771wbt",
"reactionHash": "daaada5f0666fc731d4bc3715ed6368c1645e1559427b04147476d8f262083ec",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt1z00xcxvddozcigyko",
"routeId": "cmisbzt1y00x8xvdd4hy8m6dr",
"moleculeId": "evt7051runbx2br4l0ki9toc",
"parentId": "cmisbzt1z00xaxvdd3jtsuy8s",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "evt7051runbx2br4l0ki9toc",
"inchikey": "WSFSSNUMVMOOMR-UHFFFAOYSA-N",
"smiles": "C=O"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzt1z00xdxvdd1j9kbigl",
"routeId": "cmisbzt1y00x8xvdd4hy8m6dr",
"moleculeId": "ybh3pg0yu1q8hsgkfao0py0d",
"parentId": "cmisbzt1z00xaxvdd3jtsuy8s",
"reactionStepId": "mbxw7kz2c790voq01c8dm619",
"isLeaf": false,
"molecule": {
"id": "ybh3pg0yu1q8hsgkfao0py0d",
"inchikey": "ZWSUFNTXIHALLB-QHCPKHFHSA-N",
"smiles": "COc1ccc(CN2C(=O)CC[C@H]2Cc2ccc(-c3ccccc3)cc2)cc1"
},
"reactionStep": {
"id": "mbxw7kz2c790voq01c8dm619",
"reactionHash": "3c3cadce9248614ae1799a8f692927282a976591a428856e810c22d635fa7761",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt2000xhxvdduvd5cbfn",
"routeId": "cmisbzt1y00x8xvdd4hy8m6dr",
"moleculeId": "jct4votr32shupkbsggfel6z",
"parentId": "cmisbzt1z00xdxvdd1j9kbigl",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "jct4votr32shupkbsggfel6z",
"inchikey": "MOHYOXXOKFQHDC-UHFFFAOYSA-N",
"smiles": "COc1ccc(CCl)cc1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzt2000xixvddumw0jmp0",
"routeId": "cmisbzt1y00x8xvdd4hy8m6dr",
"moleculeId": "ebq65bm6oaa397zc9iwk57l9",
"parentId": "cmisbzt1z00xdxvdd1j9kbigl",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "ebq65bm6oaa397zc9iwk57l9",
"inchikey": "SOBIWLIICMUXJK-INIZCTEOSA-N",
"smiles": "O=C1CC[C@@H](Cc2ccc(-c3ccccc3)cc2)N1"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisbzt1z00xexvddd8yhdd14",
"routeId": "cmisbzt1y00x8xvdd4hy8m6dr",
"moleculeId": "ubw4bpf4qmrt0k7iiw7sv8pu",
"parentId": "cmisbzt1z00xaxvdd3jtsuy8s",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "ubw4bpf4qmrt0k7iiw7sv8pu",
"inchikey": "XLYOFNOQVPJJNP-UHFFFAOYSA-N",
"smiles": "O"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzt1z00xfxvddy6t9zyhu",
"routeId": "cmisbzt1y00x8xvdd4hy8m6dr",
"moleculeId": "nzasfdca4bxs55h0uuu0l653",
"parentId": "cmisbzt1z00xaxvdd3jtsuy8s",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "nzasfdca4bxs55h0uuu0l653",
"inchikey": "PASDCCFISLVPSO-UHFFFAOYSA-N",
"smiles": "O=C(Cl)c1ccccc1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzt2000xgxvddeqvv7iez",
"routeId": "cmisbzt1y00x8xvdd4hy8m6dr",
"moleculeId": "fmut2ljgaenf72m21u0e6207",
"parentId": "cmisbzt1z00xaxvdd3jtsuy8s",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "fmut2ljgaenf72m21u0e6207",
"inchikey": "XLYOFNOQVPJJNP-UHFFFAOYSA-M",
"smiles": "[OH-]"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisbzt1z00xbxvdd2ljsrgsn",
"routeId": "cmisbzt1y00x8xvdd4hy8m6dr",
"moleculeId": "ys07po5grju8gue9vbw38kci",
"parentId": "cmisbzt1z00x9xvddgkfmugmt",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "ys07po5grju8gue9vbw38kci",
"inchikey": "BVKZGUZCCUSVTD-UHFFFAOYSA-L",
"smiles": "O=C([O-])[O-]"
},
"reactionStep": null,
"children": []
}
]
}
}