Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1ccc2nc(Cl)[nH]c2c1
InChiKey
KBSHNSLMNALPCU-UHFFFAOYSA-N
Route Content Hash
4ed05c435a314d97206984e0c88ed6dd8f6b824cce575a7c5af044617f2aa8dd
Route Signature
ab6e1f1cfff40587ad02ac52f632fbe7f3ca37b5722d90eb782cecd4603f4707
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": "cmisbzzsq00jk19ddhrm9mflh",
"signature": "ab6e1f1cfff40587ad02ac52f632fbe7f3ca37b5722d90eb782cecd4603f4707",
"contentHash": "4ed05c435a314d97206984e0c88ed6dd8f6b824cce575a7c5af044617f2aa8dd",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0cs500c0a8dd5qrzlq6x",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-09069",
"moleculeId": "el64yq58mqs8tcfq3jr7rr4x",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "el64yq58mqs8tcfq3jr7rr4x",
"inchikey": "KBSHNSLMNALPCU-UHFFFAOYSA-N",
"smiles": "Cc1ccc2nc(Cl)[nH]c2c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisbzzsq00jl19ddvlq6pxi3",
"routeId": "cmisbzzsq00jk19ddhrm9mflh",
"moleculeId": "el64yq58mqs8tcfq3jr7rr4x",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150011600A1;0103;1636890\",\"rsmi\":\"O=P(Cl)(Cl)[Cl:10].O=[c:9]1[nH:8][c:5]2[c:4]([cH:3][c:2]([CH3:1])[cH:7][cH:6]2)[nH:11]1>ClC(Cl)Cl>[CH3:1][c:2]1[cH:3][c:4]2[c:5]([cH:6][cH:7]1)[nH:8][c:9]([Cl:10])[n:11]2\"}",
"molecule": {
"id": "el64yq58mqs8tcfq3jr7rr4x",
"inchikey": "KBSHNSLMNALPCU-UHFFFAOYSA-N",
"smiles": "Cc1ccc2nc(Cl)[nH]c2c1"
},
"children": [
{
"id": "cmisbzzsq00jm19ddgx7p54ud",
"routeId": "cmisbzzsq00jk19ddhrm9mflh",
"moleculeId": "emlaifv6rvivnrkw5u5py8tu",
"parentId": "cmisbzzsq00jl19ddvlq6pxi3",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150011600A1;0100;1636889\",\"rsmi\":\"[CH3:1][c:2]1[cH:3][c:4]([NH2:11])[c:5]([NH2:8])[cH:6][cH:7]1.c1cn([C:9](n2ccnc2)=[O:10])cn1>C1CCOC1.CC(C)OC(C)C.ClCCl>[CH3:1][c:2]1[cH:3][c:4]2[c:5]([cH:6][cH:7]1)[nH:8][c:9](=[O:10])[nH:11]2\"}",
"molecule": {
"id": "emlaifv6rvivnrkw5u5py8tu",
"inchikey": "CTCHXZUMFHNSHM-UHFFFAOYSA-N",
"smiles": "Cc1ccc2[nH]c(=O)[nH]c2c1"
},
"children": [
{
"id": "cmisbzzsq00jo19dd62qreu04",
"routeId": "cmisbzzsq00jk19ddhrm9mflh",
"moleculeId": "qw3fmauia032a49r6qs5aw7h",
"parentId": "cmisbzzsq00jm19ddgx7p54ud",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qw3fmauia032a49r6qs5aw7h",
"inchikey": "DGRGLKZMKWPMOH-UHFFFAOYSA-N",
"smiles": "Cc1ccc(N)c(N)c1"
},
"children": []
},
{
"id": "cmisbzzsr00jp19dd2lw3voip",
"routeId": "cmisbzzsq00jk19ddhrm9mflh",
"moleculeId": "yvng3agfpklq6vokgqad9bx1",
"parentId": "cmisbzzsq00jm19ddgx7p54ud",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "yvng3agfpklq6vokgqad9bx1",
"inchikey": "PFKFTWBEEFSNDU-UHFFFAOYSA-N",
"smiles": "O=C(n1ccnc1)n1ccnc1"
},
"children": []
}
]
},
{
"id": "cmisbzzsq00jn19ddrir0figz",
"routeId": "cmisbzzsq00jk19ddhrm9mflh",
"moleculeId": "q8nnro3bc3o13al7hln0cdqd",
"parentId": "cmisbzzsq00jl19ddvlq6pxi3",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "q8nnro3bc3o13al7hln0cdqd",
"inchikey": "XHXFXVLFKHQFAL-UHFFFAOYSA-N",
"smiles": "O=P(Cl)(Cl)Cl"
},
"children": []
}
]
}
}