Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
NCC1(O)C2CC3CC(C2)CC1C3
InChiKey
KTBCLFLXXIIDQR-UHFFFAOYSA-N
Route Signature
80570ad5f8b0d2f929b083a14a7cb246c493167aa2785fdc0bef450d9f17ce0a
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_0fc3c11a80b7ab1051340c8c",
"signature": "80570ad5f8b0d2f929b083a14a7cb246c493167aa2785fdc0bef450d9f17ce0a",
"contentHash": "a975f9e3f1e2aa5060e0c2c3371e1c1b079acbf44df33a800768495785bad1af",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_4b0c41b44f975be221422b0b",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-09675",
"moleculeId": "sa_bffea33b77d66dbf92c6432f",
"smiles": "NCC1(O)C2CC3CC(C2)CC1C3",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_bffea33b77d66dbf92c6432f",
"inchikey": "KTBCLFLXXIIDQR-UHFFFAOYSA-N",
"smiles": "NCC1(O)C2CC3CC(C2)CC1C3"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "9065",
"routeId": "sa_0fc3c11a80b7ab1051340c8c",
"moleculeId": "sa_bffea33b77d66dbf92c6432f",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_bffea33b77d66dbf92c6432f",
"inchikey": "KTBCLFLXXIIDQR-UHFFFAOYSA-N",
"smiles": "NCC1(O)C2CC3CC(C2)CC1C3"
},
"smiles": "NCC1(O)C2CC3CC(C2)CC1C3",
"reactionStepId": "sa_6c1394c1f3532cf0d62e320d",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04600782;;148359\",\"rsmi\":\"[N:1]#[C:2][C:3]1([OH:4])[CH:5]2[CH2:6][CH:7]3[CH2:8][CH:9]([CH2:10]2)[CH2:11][CH:12]1[CH2:13]3>C1CCCCC1.CCOCC.[Al+3].[HH].[HH].[HH].[HH].[Li+]>[NH2:1][CH2:2][C:3]1([OH:4])[CH:5]2[CH2:6][CH:7]3[CH2:8][CH:9]([CH2:10]2)[CH2:11][CH:12]1[CH2:13]3\"},\"mapped_reaction_smiles\":\"[N:1]#[C:2][C:3]1([OH:4])[CH:5]2[CH2:6][CH:7]3[CH2:8][CH:9]([CH2:10]2)[CH2:11][CH:12]1[CH2:13]3>C1CCCCC1.CCOCC.[Al+3].[HH].[HH].[HH].[HH].[Li+]>[NH2:1][CH2:2][C:3]1([OH:4])[CH:5]2[CH2:6][CH:7]3[CH2:8][CH:9]([CH2:10]2)[CH2:11][CH:12]1[CH2:13]3\"}",
"reactionStep": {
"id": "sa_6c1394c1f3532cf0d62e320d",
"reactionHash": "1d2a802678bda1ea6470d11939aff43d76558a5a6a39aa060a93d9c0e7d2d054"
},
"children": [
{
"id": "9066",
"routeId": "sa_0fc3c11a80b7ab1051340c8c",
"moleculeId": "sa_d33ed49da0ff90e3d845748f",
"parentId": "9065",
"isLeaf": false,
"molecule": {
"id": "sa_d33ed49da0ff90e3d845748f",
"inchikey": "PWBALRAGKNVJDX-UHFFFAOYSA-N",
"smiles": "N#CC1(O)C2CC3CC(C2)CC1C3"
},
"smiles": "N#CC1(O)C2CC3CC(C2)CC1C3",
"reactionStepId": "sa_2146823b582903c9ace7ea35",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04600782;;148358\",\"rsmi\":\"[C:3]1(=[O:4])[CH:5]2[CH2:6][CH:7]3[CH2:8][CH:9]([CH2:10]2)[CH2:11][CH:12]1[CH2:13]3.[N:1]#[CH:2]>CCOCC.CO.O=S(=O)(O)O.[Na+]>[N:1]#[C:2][C:3]1([OH:4])[CH:5]2[CH2:6][CH:7]3[CH2:8][CH:9]([CH2:10]2)[CH2:11][CH:12]1[CH2:13]3\"},\"mapped_reaction_smiles\":\"[C:3]1(=[O:4])[CH:5]2[CH2:6][CH:7]3[CH2:8][CH:9]([CH2:10]2)[CH2:11][CH:12]1[CH2:13]3.[N:1]#[CH:2]>CCOCC.CO.O=S(=O)(O)O.[Na+]>[N:1]#[C:2][C:3]1([OH:4])[CH:5]2[CH2:6][CH:7]3[CH2:8][CH:9]([CH2:10]2)[CH2:11][CH:12]1[CH2:13]3\"}",
"reactionStep": {
"id": "sa_2146823b582903c9ace7ea35",
"reactionHash": "1c5a9456afd8b2046634e684274f9ff3e87a5f78200c3a946655fdee152c2722"
},
"children": [
{
"id": "9067",
"routeId": "sa_0fc3c11a80b7ab1051340c8c",
"moleculeId": "sa_5a0217e74550970bee9312d9",
"parentId": "9066",
"isLeaf": true,
"molecule": {
"id": "sa_5a0217e74550970bee9312d9",
"inchikey": "IYKFYARMMIESOX-UHFFFAOYSA-N",
"smiles": "O=C1C2CC3CC(C2)CC1C3"
},
"smiles": "O=C1C2CC3CC(C2)CC1C3",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "9068",
"routeId": "sa_0fc3c11a80b7ab1051340c8c",
"moleculeId": "sa_5995aff3aeff665a1f3e984d",
"parentId": "9066",
"isLeaf": true,
"molecule": {
"id": "sa_5995aff3aeff665a1f3e984d",
"inchikey": "LELOWRISYMNNSU-UHFFFAOYSA-N",
"smiles": "C#N"
},
"smiles": "C#N",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}