Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)Oc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)ccc2[N+](=O)[O-])n[nH]1
InChiKey
GEDVHKAGHJWJLX-NSHDSACASA-N
Route Content Hash
d2016bf4b09e36481d6aabb2d4727bcd11df065d3c8b7fe377e9513580d55163
Route Signature
ebc9ea809bdf73ff4bc6f2be96ac36f76052057b2f68d982352ca03e5b1a2bf9
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": "cmisc0a6l013j7qddh3nsut3x",
"signature": "ebc9ea809bdf73ff4bc6f2be96ac36f76052057b2f68d982352ca03e5b1a2bf9",
"contentHash": "d2016bf4b09e36481d6aabb2d4727bcd11df065d3c8b7fe377e9513580d55163",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0a6l013i7qddmisnb5jn",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-05572",
"moleculeId": "nbtx11g6dlq154ibeetfm33w",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "nbtx11g6dlq154ibeetfm33w",
"inchikey": "GEDVHKAGHJWJLX-NSHDSACASA-N",
"smiles": "CC(C)Oc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)ccc2[N+](=O)[O-])n[nH]1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a6l013k7qddnj9bo6as",
"routeId": "cmisc0a6l013j7qddh3nsut3x",
"moleculeId": "nbtx11g6dlq154ibeetfm33w",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140155394A1;0231;1531516\",\"rsmi\":\"Cl[c:11]1[n:10][c:9]([NH:8][c:7]2[cH:6][c:5]([O:4][CH:2]([CH3:1])[CH3:3])[nH:29][n:28]2)[c:24]([N+:25](=[O:26])[O-:27])[cH:23][cH:22]1.[NH2:12][C@@H:13]([CH3:14])[c:15]1[n:16][cH:17][c:18]([F:19])[cH:20][cH:21]1>CCCCO.CCN(C(C)C)C(C)C.CCOC(C)=O.Cl>[CH3:1][CH:2]([CH3:3])[O:4][c:5]1[cH:6][c:7]([NH:8][c:9]2[n:10][c:11]([NH:12][C@@H:13]([CH3:14])[c:15]3[n:16][cH:17][c:18]([F:19])[cH:20][cH:21]3)[cH:22][cH:23][c:24]2[N+:25](=[O:26])[O-:27])[n:28][nH:29]1\"}",
"molecule": {
"id": "nbtx11g6dlq154ibeetfm33w",
"inchikey": "GEDVHKAGHJWJLX-NSHDSACASA-N",
"smiles": "CC(C)Oc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)ccc2[N+](=O)[O-])n[nH]1"
},
"children": [
{
"id": "cmisc0a6l013l7qddtaae6mwn",
"routeId": "cmisc0a6l013j7qddh3nsut3x",
"moleculeId": "fmfwds0lo12wtg0ee6vmsm74",
"parentId": "cmisc0a6l013k7qddnj9bo6as",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140155394A1;0230;1531515\",\"rsmi\":\"Cl[c:9]1[n:10][c:11]([Cl:12])[cH:13][cH:14][c:15]1[N+:16](=[O:17])[O-:18].[CH3:1][CH:2]([CH3:3])[O:4][c:5]1[cH:6][c:7]([NH2:8])[n:19][nH:20]1>CC#N.CCN(CC)CC>[CH3:1][CH:2]([CH3:3])[O:4][c:5]1[cH:6][c:7]([NH:8][c:9]2[n:10][c:11]([Cl:12])[cH:13][cH:14][c:15]2[N+:16](=[O:17])[O-:18])[n:19][nH:20]1\"}",
"molecule": {
"id": "fmfwds0lo12wtg0ee6vmsm74",
"inchikey": "RWPMLSUZQVWGST-UHFFFAOYSA-N",
"smiles": "CC(C)Oc1cc(Nc2nc(Cl)ccc2[N+](=O)[O-])n[nH]1"
},
"children": [
{
"id": "cmisc0a6m013n7qdd08wsacex",
"routeId": "cmisc0a6l013j7qddh3nsut3x",
"moleculeId": "lm3vus26mgg9tup3z5jkspm7",
"parentId": "cmisc0a6l013l7qddtaae6mwn",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140155394A1;0229;1531514\",\"rsmi\":\"O[CH:2]([CH3:1])[CH3:3].[OH:4][c:5]1[cH:6][c:7]([NH2:8])[n:9][nH:10]1>CC(C)OC(=O)N=NC(=O)OC(C)C.ClCCl.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][CH:2]([CH3:3])[O:4][c:5]1[cH:6][c:7]([NH2:8])[n:9][nH:10]1\"}",
"molecule": {
"id": "lm3vus26mgg9tup3z5jkspm7",
"inchikey": "BAYGRDORJOSALU-UHFFFAOYSA-N",
"smiles": "CC(C)Oc1cc(N)[nH]n1"
},
"children": [
{
"id": "cmisc0a6m013p7qdd18cdxoxn",
"routeId": "cmisc0a6l013j7qddh3nsut3x",
"moleculeId": "guiq4uormtv4ipif7d8q3r7y",
"parentId": "cmisc0a6m013n7qdd08wsacex",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "guiq4uormtv4ipif7d8q3r7y",
"inchikey": "KFZMGEQAYNKOFK-UHFFFAOYSA-N",
"smiles": "CC(C)O"
},
"children": []
},
{
"id": "cmisc0a6m013q7qddn6fe3818",
"routeId": "cmisc0a6l013j7qddh3nsut3x",
"moleculeId": "emjs2o3ro4pqnkfaerbowd7t",
"parentId": "cmisc0a6m013n7qdd08wsacex",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "emjs2o3ro4pqnkfaerbowd7t",
"inchikey": "QZBGOTVBHYKUDS-UHFFFAOYSA-N",
"smiles": "Nc1cc(O)[nH]n1"
},
"children": []
}
]
},
{
"id": "cmisc0a6m013o7qddlu7prvnv",
"routeId": "cmisc0a6l013j7qddh3nsut3x",
"moleculeId": "dudvgav0etysk4j1s8p2m5n2",
"parentId": "cmisc0a6l013l7qddtaae6mwn",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dudvgav0etysk4j1s8p2m5n2",
"inchikey": "SHCWQWRTKPNTEM-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc(Cl)nc1Cl"
},
"children": []
}
]
},
{
"id": "cmisc0a6m013m7qdd4d8c5vlx",
"routeId": "cmisc0a6l013j7qddh3nsut3x",
"moleculeId": "w3pf6x4gb10i256p2848m14p",
"parentId": "cmisc0a6l013k7qddnj9bo6as",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "w3pf6x4gb10i256p2848m14p",
"inchikey": "KNKRMCSSVBSDNL-YFKPBYRVSA-N",
"smiles": "C[C@H](N)c1ccc(F)cn1"
},
"children": []
}
]
}
}