Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1ccc(C(N)=S)s1
InChiKey
XDQJZGFICZDEGM-UHFFFAOYSA-N
Route Signature
0195340a31849020f5ec17ae150eb85baa01917ea44a9ab3f3ed1e5b43b23d20
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_6c719041d66eeac7d54459f3",
"signature": "0195340a31849020f5ec17ae150eb85baa01917ea44a9ab3f3ed1e5b43b23d20",
"contentHash": "61022bbbc819df603a6f268900b629d707ca11bce94bb75e8f6e9197f0ddc2f5",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_b1b70dfce1ae7cce4cca4f26",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-09880",
"moleculeId": "sa_f736c2166c27a5a8b2e755a5",
"smiles": "Cc1ccc(C(N)=S)s1",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_f736c2166c27a5a8b2e755a5",
"inchikey": "XDQJZGFICZDEGM-UHFFFAOYSA-N",
"smiles": "Cc1ccc(C(N)=S)s1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "9125",
"routeId": "sa_6c719041d66eeac7d54459f3",
"moleculeId": "sa_f736c2166c27a5a8b2e755a5",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_f736c2166c27a5a8b2e755a5",
"inchikey": "XDQJZGFICZDEGM-UHFFFAOYSA-N",
"smiles": "Cc1ccc(C(N)=S)s1"
},
"smiles": "Cc1ccc(C(N)=S)s1",
"reactionStepId": "sa_f1929caa34036f9f324026ea",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20090036450A1;0368;663852\",\"rsmi\":\"COc1ccc(P2(=S)SP(c3ccc(OC)cc3)(=[S:8])S2)cc1.O=[C:6]([c:5]1[cH:4][cH:3][c:2]([CH3:1])[s:9]1)[NH2:7]>C1CCOC1.O=C(O)O.[Na+]>[CH3:1][c:2]1[cH:3][cH:4][c:5]([C:6]([NH2:7])=[S:8])[s:9]1\"},\"mapped_reaction_smiles\":\"COc1ccc(P2(=S)SP(c3ccc(OC)cc3)(=[S:8])S2)cc1.O=[C:6]([c:5]1[cH:4][cH:3][c:2]([CH3:1])[s:9]1)[NH2:7]>C1CCOC1.O=C(O)O.[Na+]>[CH3:1][c:2]1[cH:3][cH:4][c:5]([C:6]([NH2:7])=[S:8])[s:9]1\"}",
"reactionStep": {
"id": "sa_f1929caa34036f9f324026ea",
"reactionHash": "c71508b14a1759458086d36f1f69324bf9643a24057aeba145f81b05f9c228b7"
},
"children": [
{
"id": "9126",
"routeId": "sa_6c719041d66eeac7d54459f3",
"moleculeId": "sa_fec89fa580d2d7c82276231c",
"parentId": "9125",
"isLeaf": true,
"molecule": {
"id": "sa_fec89fa580d2d7c82276231c",
"inchikey": "CFHGBZLNZZVTAY-UHFFFAOYSA-N",
"smiles": "COc1ccc(P2(=S)SP(=S)(c3ccc(OC)cc3)S2)cc1"
},
"smiles": "COc1ccc(P2(=S)SP(=S)(c3ccc(OC)cc3)S2)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "9127",
"routeId": "sa_6c719041d66eeac7d54459f3",
"moleculeId": "sa_28b35f3b7c5b8cc92bdb50b1",
"parentId": "9125",
"isLeaf": false,
"molecule": {
"id": "sa_28b35f3b7c5b8cc92bdb50b1",
"inchikey": "HKKCYMCHJZENJO-UHFFFAOYSA-N",
"smiles": "Cc1ccc(C(N)=O)s1"
},
"smiles": "Cc1ccc(C(N)=O)s1",
"reactionStepId": "sa_695ee4aa832b0e31a0d1ce7b",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20090036450A1;0366;663851\",\"rsmi\":\"O[C:6]([c:5]1[cH:4][cH:3][c:2]([CH3:1])[s:9]1)=[O:8].[NH3:7]>CN(C)C=O.COCCOC.O.O=C(Cl)C(=O)Cl>[CH3:1][c:2]1[cH:3][cH:4][c:5]([C:6]([NH2:7])=[O:8])[s:9]1\"},\"mapped_reaction_smiles\":\"O[C:6]([c:5]1[cH:4][cH:3][c:2]([CH3:1])[s:9]1)=[O:8].[NH3:7]>CN(C)C=O.COCCOC.O.O=C(Cl)C(=O)Cl>[CH3:1][c:2]1[cH:3][cH:4][c:5]([C:6]([NH2:7])=[O:8])[s:9]1\"}",
"reactionStep": {
"id": "sa_695ee4aa832b0e31a0d1ce7b",
"reactionHash": "edb45fbd4879e538e39188163e627adb77800568bcf99d032978406eee273cc5"
},
"children": [
{
"id": "9128",
"routeId": "sa_6c719041d66eeac7d54459f3",
"moleculeId": "sa_c9679fdd876f32f86b77fb69",
"parentId": "9127",
"isLeaf": true,
"molecule": {
"id": "sa_c9679fdd876f32f86b77fb69",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"smiles": "N",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "9129",
"routeId": "sa_6c719041d66eeac7d54459f3",
"moleculeId": "sa_ba673eb445126fcf99c9c8af",
"parentId": "9127",
"isLeaf": true,
"molecule": {
"id": "sa_ba673eb445126fcf99c9c8af",
"inchikey": "VCNGNQLPFHVODE-UHFFFAOYSA-N",
"smiles": "Cc1ccc(C(=O)O)s1"
},
"smiles": "Cc1ccc(C(=O)O)s1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}