Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Nc1ccc(OC2(S(=O)(=O)c3ccccc3)CC2)nc1Cl
InChiKey
UUXUDIXPHHRPBY-UHFFFAOYSA-N
Route Content Hash
38e3b47b8021f128ed8af99960f958cf9bf7ce918646ef5e59f99aea44c7e078
Route Signature
baba68cc8036f840d880e71bf41452be9923cec57209426d3f25b748c03cbe9d
Synthesis route with 4 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzt6s01igxvddixf4h5n4",
"signature": "baba68cc8036f840d880e71bf41452be9923cec57209426d3f25b748c03cbe9d",
"contentHash": "38e3b47b8021f128ed8af99960f958cf9bf7ce918646ef5e59f99aea44c7e078",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisbzt6s01ifxvdddveh0xdf",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-128/190",
"moleculeId": "e0d37fab9az2awi03fljaqac",
"routeLength": 4,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "e0d37fab9az2awi03fljaqac",
"inchikey": "UUXUDIXPHHRPBY-UHFFFAOYSA-N",
"smiles": "Nc1ccc(OC2(S(=O)(=O)c3ccccc3)CC2)nc1Cl"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzt6t01ihxvddimjlqmy4",
"routeId": "cmisbzt6s01igxvddixf4h5n4",
"moleculeId": "e0d37fab9az2awi03fljaqac",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "e0d37fab9az2awi03fljaqac",
"inchikey": "UUXUDIXPHHRPBY-UHFFFAOYSA-N",
"smiles": "Nc1ccc(OC2(S(=O)(=O)c3ccccc3)CC2)nc1Cl"
},
"children": [
{
"id": "cmisbzt6t01iixvdd349gca2y",
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"moleculeId": "vxaofhwejq4h2wbgoyidnk4f",
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "vxaofhwejq4h2wbgoyidnk4f",
"inchikey": "WRHQUABEKNTDOV-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc(OC2(S(=O)(=O)c3ccccc3)CC2)nc1Cl"
},
"children": [
{
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"isLeaf": true,
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"molecule": {
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"inchikey": "XLYOFNOQVPJJNP-UHFFFAOYSA-N",
"smiles": "O"
},
"children": []
},
{
"id": "cmisbzt6t01ikxvddbac9jw3p",
"routeId": "cmisbzt6s01igxvddixf4h5n4",
"moleculeId": "zjl0gr3hld2oe06tv2vsuso6",
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"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "zjl0gr3hld2oe06tv2vsuso6",
"inchikey": "NHQDETIJWKXCTC-UHFFFAOYSA-N",
"smiles": "O=C(OO)c1cccc(Cl)c1"
},
"children": []
},
{
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"metadata": "{}",
"molecule": {
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"inchikey": "PKHQNXVDRMHGPI-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc(OC2(Sc3ccccc3)CC2)nc1Cl"
},
"children": [
{
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"moleculeId": "k6c6cmdoshly08w71j6fen7u",
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"isLeaf": false,
"reactionHash": null,
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"metadata": "{}",
"molecule": {
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"inchikey": "AYRKHOMHAFKXFZ-UHFFFAOYSA-N",
"smiles": "IC1(Sc2ccccc2)CC1"
},
"children": [
{
"id": "cmisbzt6u01ioxvddb07624fd",
"routeId": "cmisbzt6s01igxvddixf4h5n4",
"moleculeId": "dndux6eniva25g9lmb531lmq",
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"molecule": {
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"inchikey": "LQZMLBORDGWNPD-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1I"
},
"children": []
},
{
"id": "cmisbzt6u01ipxvdd8d9o32sq",
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"molecule": {
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"smiles": "c1ccc(SC2CC2)cc1"
},
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}
]
},
{
"id": "cmisbzt6t01inxvdddsfx023w",
"routeId": "cmisbzt6s01igxvddixf4h5n4",
"moleculeId": "nh5hw7bep1w43q986vuc8aeu",
"parentId": "cmisbzt6t01ilxvddvge5mzer",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "nh5hw7bep1w43q986vuc8aeu",
"inchikey": "DOWNGLMVNBZIBG-UHFFFAOYSA-N",
"smiles": "O=c1ccc([N+](=O)[O-])c(Cl)[nH]1"
},
"children": []
}
]
}
]
}
]
}
}