Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Oc1cccc2ccc(N3CCOCC3)nc12
InChiKey
OBRGWSMLHPWHSI-UHFFFAOYSA-N
Route Content Hash
afa6d7920224406d583c6912cf1742d11ea424eca83fc8b119819c555e7319bb
Route Signature
e1657da1e55e17e30758c37f7c618c8b56757626d8297585ca35e1fb9ea73eaf
Synthesis route with 2 steps
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Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzse00i619dd8bn45at8",
"signature": "e1657da1e55e17e30758c37f7c618c8b56757626d8297585ca35e1fb9ea73eaf",
"contentHash": "afa6d7920224406d583c6912cf1742d11ea424eca83fc8b119819c555e7319bb",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisbzzse00i519ddul8pqtm2",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-08042",
"moleculeId": "j77jo09k0hb3cypeosohtj5z",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "j77jo09k0hb3cypeosohtj5z",
"inchikey": "OBRGWSMLHPWHSI-UHFFFAOYSA-N",
"smiles": "Oc1cccc2ccc(N3CCOCC3)nc12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzse00i719ddpfcdw6s1",
"routeId": "cmisbzzse00i619dd8bn45at8",
"moleculeId": "j77jo09k0hb3cypeosohtj5z",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09266836B2;0399;1728859\",\"rsmi\":\"Cl[c:5]1[n:4][c:3]2[c:2]([OH:1])[cH:17][cH:16][cH:15][c:14]2[cH:13][cH:12]1.[NH:6]1[CH2:7][CH2:8][O:9][CH2:10][CH2:11]1>O>[OH:1][c:2]1[c:3]2[n:4][c:5]([N:6]3[CH2:7][CH2:8][O:9][CH2:10][CH2:11]3)[cH:12][cH:13][c:14]2[cH:15][cH:16][cH:17]1\"}",
"molecule": {
"id": "j77jo09k0hb3cypeosohtj5z",
"inchikey": "OBRGWSMLHPWHSI-UHFFFAOYSA-N",
"smiles": "Oc1cccc2ccc(N3CCOCC3)nc12"
},
"children": [
{
"id": "cmisbzzsf00i819ddqjbryt5x",
"routeId": "cmisbzzse00i619dd8bn45at8",
"moleculeId": "np4o8yh4scy7x9gcx1qgjoz6",
"parentId": "cmisbzzse00i719ddpfcdw6s1",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "np4o8yh4scy7x9gcx1qgjoz6",
"inchikey": "YNAVUWVOSKDBBP-UHFFFAOYSA-N",
"smiles": "C1COCCN1"
},
"children": []
},
{
"id": "cmisbzzsf00i919dd4j467awf",
"routeId": "cmisbzzse00i619dd8bn45at8",
"moleculeId": "gx8vljnwg0xq3vnwnwk9odg6",
"parentId": "cmisbzzse00i719ddpfcdw6s1",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09266836B2;0397;1728858\",\"rsmi\":\"O=P(Cl)(Cl)[Cl:6].O[c:5]1[n:4][c:3]2[c:2]([OH:1])[cH:12][cH:11][cH:10][c:9]2[cH:8][cH:7]1>>[OH:1][c:2]1[c:3]2[n:4][c:5]([Cl:6])[cH:7][cH:8][c:9]2[cH:10][cH:11][cH:12]1\"}",
"molecule": {
"id": "gx8vljnwg0xq3vnwnwk9odg6",
"inchikey": "HNUFDBQIXGQAEX-UHFFFAOYSA-N",
"smiles": "Oc1cccc2ccc(Cl)nc12"
},
"children": [
{
"id": "cmisbzzsg00ia19dd1edbf2iv",
"routeId": "cmisbzzse00i619dd8bn45at8",
"moleculeId": "q8nnro3bc3o13al7hln0cdqd",
"parentId": "cmisbzzsf00i919dd4j467awf",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "q8nnro3bc3o13al7hln0cdqd",
"inchikey": "XHXFXVLFKHQFAL-UHFFFAOYSA-N",
"smiles": "O=P(Cl)(Cl)Cl"
},
"children": []
},
{
"id": "cmisbzzsg00ib19ddzlbr7kdv",
"routeId": "cmisbzzse00i619dd8bn45at8",
"moleculeId": "wlg2zm4j8d6hn2p1su9u1www",
"parentId": "cmisbzzsf00i919dd4j467awf",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "wlg2zm4j8d6hn2p1su9u1www",
"inchikey": "ZXZKYYHTWHJHFT-UHFFFAOYSA-N",
"smiles": "O=c1ccc2cccc(O)c2[nH]1"
},
"children": []
}
]
}
]
}
}