Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)c1nc(NC2CC2)c2cc(I)ccc2n1
InChiKey
SKPJQKKRQYJRTM-UHFFFAOYSA-N
Route Content Hash
0bc44f0ddb6cd89b729ae10d97be1061627bcb26e57aed89a9688d8ad19e8e93
Route Signature
3c7c9d9ff3897502348223074bede66cd24ec671f7745604065cbef2f608130b
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": "cmisc0a4i00vy7qdd1obw9xyp",
"signature": "3c7c9d9ff3897502348223074bede66cd24ec671f7745604065cbef2f608130b",
"contentHash": "0bc44f0ddb6cd89b729ae10d97be1061627bcb26e57aed89a9688d8ad19e8e93",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0a4i00vx7qddithowz37",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-09529",
"moleculeId": "yy20dk4260tjjic80w29qozl",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "yy20dk4260tjjic80w29qozl",
"inchikey": "SKPJQKKRQYJRTM-UHFFFAOYSA-N",
"smiles": "CC(C)(C)c1nc(NC2CC2)c2cc(I)ccc2n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a4j00vz7qdd59mbffae",
"routeId": "cmisc0a4i00vy7qdd1obw9xyp",
"moleculeId": "yy20dk4260tjjic80w29qozl",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090069320A1;1217;678167\",\"rsmi\":\"Cl[c:14]1[c:13]2[c:7]([n:6][c:5]([C:2]([CH3:1])([CH3:3])[CH3:4])[n:19]1)[cH:8][cH:9][c:10]([I:11])[cH:12]2.[NH2:15][CH:16]1[CH2:17][CH2:18]1>C1COCCO1.ClC(Cl)Cl>[CH3:1][C:2]([CH3:3])([CH3:4])[c:5]1[n:6][c:7]2[cH:8][cH:9][c:10]([I:11])[cH:12][c:13]2[c:14]([NH:15][CH:16]2[CH2:17][CH2:18]2)[n:19]1\"}",
"molecule": {
"id": "yy20dk4260tjjic80w29qozl",
"inchikey": "SKPJQKKRQYJRTM-UHFFFAOYSA-N",
"smiles": "CC(C)(C)c1nc(NC2CC2)c2cc(I)ccc2n1"
},
"children": [
{
"id": "cmisc0a4j00w07qddr16cl1uq",
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"moleculeId": "zt0b2kf7zsqz1qj7373l34ls",
"parentId": "cmisc0a4j00vz7qdd59mbffae",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090069320A1;1216;678166\",\"rsmi\":\"O=P(Cl)(Cl)[Cl:15].O=[c:14]1[c:13]2[c:7]([n:6][c:5]([C:2]([CH3:1])([CH3:3])[CH3:4])[nH:16]1)[cH:8][cH:9][c:10]([I:11])[cH:12]2>C1CCC2=NCCCN2CC1.O=C(O)O.O=C(O)O.[Na+].[Na+].[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[c:5]1[n:6][c:7]2[cH:8][cH:9][c:10]([I:11])[cH:12][c:13]2[c:14]([Cl:15])[n:16]1\"}",
"molecule": {
"id": "zt0b2kf7zsqz1qj7373l34ls",
"inchikey": "KRKILLHMSNUGRU-UHFFFAOYSA-N",
"smiles": "CC(C)(C)c1nc(Cl)c2cc(I)ccc2n1"
},
"children": [
{
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"moleculeId": "x0hx1lgik3wemmzied2th9a2",
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090069320A1;1215;678165\",\"rsmi\":\"[NH3:16].o1[c:5]([C:2]([CH3:1])([CH3:3])[CH3:4])[n:6][c:7]2[cH:8][cH:9][c:10]([I:11])[cH:12][c:13]2[c:14]1=[O:15]>>[CH3:1][C:2]([CH3:3])([CH3:4])[c:5]1[n:6][c:7]2[cH:8][cH:9][c:10]([I:11])[cH:12][c:13]2[c:14](=[O:15])[nH:16]1\"}",
"molecule": {
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"inchikey": "QGMCXJLZWLJASW-UHFFFAOYSA-N",
"smiles": "CC(C)(C)c1nc2ccc(I)cc2c(=O)[nH]1"
},
"children": [
{
"id": "cmisc0a4j00w47qddbiqov79e",
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"reactionHash": null,
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"metadata": null,
"molecule": {
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"inchikey": "LHVZVHPXJVMTSY-UHFFFAOYSA-N",
"smiles": "CC(C)(C)c1nc2ccc(I)cc2c(=O)o1"
},
"children": []
},
{
"id": "cmisc0a4j00w57qdd3bzjog5b",
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"moleculeId": "f8e2zb4tye7yqtxjpdjfu06c",
"parentId": "cmisc0a4j00w27qddnank6nht",
"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
"id": "f8e2zb4tye7yqtxjpdjfu06c",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"children": []
}
]
},
{
"id": "cmisc0a4j00w37qdda7s6sw3a",
"routeId": "cmisc0a4i00vy7qdd1obw9xyp",
"moleculeId": "q8nnro3bc3o13al7hln0cdqd",
"parentId": "cmisc0a4j00w07qddr16cl1uq",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "q8nnro3bc3o13al7hln0cdqd",
"inchikey": "XHXFXVLFKHQFAL-UHFFFAOYSA-N",
"smiles": "O=P(Cl)(Cl)Cl"
},
"children": []
}
]
},
{
"id": "cmisc0a4j00w17qdddgv22aux",
"routeId": "cmisc0a4i00vy7qdd1obw9xyp",
"moleculeId": "ya6eumjyrku4e3b8ymv16cax",
"parentId": "cmisc0a4j00vz7qdd59mbffae",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ya6eumjyrku4e3b8ymv16cax",
"inchikey": "HTJDQJBWANPRPF-UHFFFAOYSA-N",
"smiles": "NC1CC1"
},
"children": []
}
]
}
}