Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
c1ccc(-c2ccn3cnnc3c2)nc1
InChiKey
DBMUWLUYYLQBIA-UHFFFAOYSA-N
Route Content Hash
ad72b6df4c188bfe1ad7ca8f52fe2496cdbcee7a756bb06514edeac6f1ecf61b
Route Signature
e1a308e8b2a668cd999ff20a79febddcf1d418eed827ceb62ab0a7066a7a12b3
Synthesis route with 2 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc09wl004k7qddgtjnpndu",
"signature": "e1a308e8b2a668cd999ff20a79febddcf1d418eed827ceb62ab0a7066a7a12b3",
"contentHash": "ad72b6df4c188bfe1ad7ca8f52fe2496cdbcee7a756bb06514edeac6f1ecf61b",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc09wl004j7qddmfbe58ea",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-09743",
"moleculeId": "g1leuocd17im1nx59aey8dzh",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "g1leuocd17im1nx59aey8dzh",
"inchikey": "DBMUWLUYYLQBIA-UHFFFAOYSA-N",
"smiles": "c1ccc(-c2ccn3cnnc3c2)nc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc09wl004l7qdd13kstk15",
"routeId": "cmisc09wl004k7qddgtjnpndu",
"moleculeId": "g1leuocd17im1nx59aey8dzh",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04550166;;138513\",\"rsmi\":\"CCO[CH:10](OCC)OCC.[cH:1]1[cH:2][n:3][c:4](-[c:5]2[cH:6][c:7]([NH:8][NH2:9])[n:11][cH:12][cH:13]2)[cH:14][cH:15]1>>[cH:1]1[cH:2][n:3][c:4](-[c:5]2[cH:6][c:7]3[n:8][n:9][cH:10][n:11]3[cH:12][cH:13]2)[cH:14][cH:15]1\"}",
"molecule": {
"id": "g1leuocd17im1nx59aey8dzh",
"inchikey": "DBMUWLUYYLQBIA-UHFFFAOYSA-N",
"smiles": "c1ccc(-c2ccn3cnnc3c2)nc1"
},
"children": [
{
"id": "cmisc09wm004m7qddgpcvjwg8",
"routeId": "cmisc09wl004k7qddgtjnpndu",
"moleculeId": "vldc024hwp2zyr0atmuxbcc9",
"parentId": "cmisc09wl004l7qdd13kstk15",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "vldc024hwp2zyr0atmuxbcc9",
"inchikey": "GKASDNZWUGIAMG-UHFFFAOYSA-N",
"smiles": "CCOC(OCC)OCC"
},
"children": []
},
{
"id": "cmisc09wm004n7qdd5vymbbos",
"routeId": "cmisc09wl004k7qddgtjnpndu",
"moleculeId": "xhwr007b7ub1w37anptegw14",
"parentId": "cmisc09wl004l7qdd13kstk15",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04550166;;138511\",\"rsmi\":\"Cl[c:3]1[n:4][cH:5][cH:6][c:7](-[c:8]2[n:9][cH:10][cH:11][cH:12][cH:13]2)[cH:14]1.[NH2:1][NH2:2]>c1ccncc1>[NH2:1][NH:2][c:3]1[n:4][cH:5][cH:6][c:7](-[c:8]2[n:9][cH:10][cH:11][cH:12][cH:13]2)[cH:14]1\"}",
"molecule": {
"id": "xhwr007b7ub1w37anptegw14",
"inchikey": "RTGKHAYBBWFHKK-UHFFFAOYSA-N",
"smiles": "NNc1cc(-c2ccccn2)ccn1"
},
"children": [
{
"id": "cmisc09wm004o7qdd393s4ts6",
"routeId": "cmisc09wl004k7qddgtjnpndu",
"moleculeId": "bzez5io6e42ag56losvz8k9x",
"parentId": "cmisc09wm004n7qdd5vymbbos",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "bzez5io6e42ag56losvz8k9x",
"inchikey": "NOCHWFIBGJHUFF-UHFFFAOYSA-N",
"smiles": "Clc1cc(-c2ccccn2)ccn1"
},
"children": []
},
{
"id": "cmisc09wm004p7qdduw1v1tvf",
"routeId": "cmisc09wl004k7qddgtjnpndu",
"moleculeId": "l80gvzmyjlvitqhtjl91wsm1",
"parentId": "cmisc09wm004n7qdd5vymbbos",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "l80gvzmyjlvitqhtjl91wsm1",
"inchikey": "OAKJQQAXSVQMHS-UHFFFAOYSA-N",
"smiles": "NN"
},
"children": []
}
]
}
]
}
}