Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1ccc(-c2ccc(-c3ccccc3)n2CC(=O)O)cc1
InChiKey
UTGDBVYKDXIHQN-UHFFFAOYSA-N
Route Signature
9256c63a2be0e79b2c3f2be343e2e6f3c99fc6951e76d13d68d5d6cc95b17c64
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_c6fffd25c516ffea5f33e103",
"signature": "9256c63a2be0e79b2c3f2be343e2e6f3c99fc6951e76d13d68d5d6cc95b17c64",
"contentHash": "e5d1c2f3b14dbe0f8556b8016a8e663d60ffdb0939326fa096f2651ec058c7a3",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_fc8c7111553e791bb06b4455",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-09792",
"moleculeId": "sa_c92a2d8fe9ec8e7333f464a3",
"smiles": "COc1ccc(-c2ccc(-c3ccccc3)n2CC(=O)O)cc1",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_c92a2d8fe9ec8e7333f464a3",
"inchikey": "UTGDBVYKDXIHQN-UHFFFAOYSA-N",
"smiles": "COc1ccc(-c2ccc(-c3ccccc3)n2CC(=O)O)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "9088",
"routeId": "sa_c6fffd25c516ffea5f33e103",
"moleculeId": "sa_c92a2d8fe9ec8e7333f464a3",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_c92a2d8fe9ec8e7333f464a3",
"inchikey": "UTGDBVYKDXIHQN-UHFFFAOYSA-N",
"smiles": "COc1ccc(-c2ccc(-c3ccccc3)n2CC(=O)O)cc1"
},
"smiles": "COc1ccc(-c2ccc(-c3ccccc3)n2CC(=O)O)cc1",
"reactionStepId": "sa_241f8c854be8a59e1479e3a0",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20080287424A1;0240;633893\",\"rsmi\":\"O=[C:7]([c:6]1[cH:5][cH:4][c:3]([O:2][CH3:1])[cH:23][cH:22]1)[CH2:8][CH2:9][C:10](=O)[c:11]1[cH:12][cH:13][cH:14][cH:15][cH:16]1.[NH2:17][CH2:18][C:19](=[O:20])[OH:21]>CC(=O)O>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6](-[c:7]2[cH:8][cH:9][c:10](-[c:11]3[cH:12][cH:13][cH:14][cH:15][cH:16]3)[n:17]2[CH2:18][C:19](=[O:20])[OH:21])[cH:22][cH:23]1\"},\"mapped_reaction_smiles\":\"O=[C:7]([c:6]1[cH:5][cH:4][c:3]([O:2][CH3:1])[cH:23][cH:22]1)[CH2:8][CH2:9][C:10](=O)[c:11]1[cH:12][cH:13][cH:14][cH:15][cH:16]1.[NH2:17][CH2:18][C:19](=[O:20])[OH:21]>CC(=O)O>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6](-[c:7]2[cH:8][cH:9][c:10](-[c:11]3[cH:12][cH:13][cH:14][cH:15][cH:16]3)[n:17]2[CH2:18][C:19](=[O:20])[OH:21])[cH:22][cH:23]1\"}",
"reactionStep": {
"id": "sa_241f8c854be8a59e1479e3a0",
"reactionHash": "ccdbbd0b8d141905c26e2045bdaac8bfeada7e880eb61b08a39ceb876997ed24"
},
"children": [
{
"id": "9089",
"routeId": "sa_c6fffd25c516ffea5f33e103",
"moleculeId": "sa_3255a7da19362ffe7b0daa69",
"parentId": "9088",
"isLeaf": true,
"molecule": {
"id": "sa_3255a7da19362ffe7b0daa69",
"inchikey": "DHMQDGOQFOQNFH-UHFFFAOYSA-N",
"smiles": "NCC(=O)O"
},
"smiles": "NCC(=O)O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "9090",
"routeId": "sa_c6fffd25c516ffea5f33e103",
"moleculeId": "sa_087b593776942960a43bc3b6",
"parentId": "9088",
"isLeaf": false,
"molecule": {
"id": "sa_087b593776942960a43bc3b6",
"inchikey": "ZNZJJYOOOWCSFW-UHFFFAOYSA-N",
"smiles": "COc1ccc(C(=O)CCC(=O)c2ccccc2)cc1"
},
"smiles": "COc1ccc(C(=O)CCC(=O)c2ccccc2)cc1",
"reactionStepId": "sa_649cbe3380df36bc370979ab",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20080287424A1;0239;633892\",\"rsmi\":\"Br[CH2:10][C:11](=[O:12])[c:13]1[cH:14][cH:15][cH:16][cH:17][cH:18]1.[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([C:7](=[O:8])[CH3:9])[cH:19][cH:20]1>CC(C)(C)O.CCNCC.Cc1ccccc1.Cl.Cl.[Zn+2]>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([C:7](=[O:8])[CH2:9][CH2:10][C:11](=[O:12])[c:13]2[cH:14][cH:15][cH:16][cH:17][cH:18]2)[cH:19][cH:20]1\"},\"mapped_reaction_smiles\":\"Br[CH2:10][C:11](=[O:12])[c:13]1[cH:14][cH:15][cH:16][cH:17][cH:18]1.[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([C:7](=[O:8])[CH3:9])[cH:19][cH:20]1>CC(C)(C)O.CCNCC.Cc1ccccc1.Cl.Cl.[Zn+2]>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([C:7](=[O:8])[CH2:9][CH2:10][C:11](=[O:12])[c:13]2[cH:14][cH:15][cH:16][cH:17][cH:18]2)[cH:19][cH:20]1\"}",
"reactionStep": {
"id": "sa_649cbe3380df36bc370979ab",
"reactionHash": "759395ff9c754ba06ba592bb2669db97383d0c0daab8d593b99b8428d54f1571"
},
"children": [
{
"id": "9091",
"routeId": "sa_c6fffd25c516ffea5f33e103",
"moleculeId": "sa_63acd154d5fa5824436878dd",
"parentId": "9090",
"isLeaf": true,
"molecule": {
"id": "sa_63acd154d5fa5824436878dd",
"inchikey": "LIGACIXOYTUXAW-UHFFFAOYSA-N",
"smiles": "O=C(CBr)c1ccccc1"
},
"smiles": "O=C(CBr)c1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "9092",
"routeId": "sa_c6fffd25c516ffea5f33e103",
"moleculeId": "sa_ad002b1aad697b7221c43cfa",
"parentId": "9090",
"isLeaf": true,
"molecule": {
"id": "sa_ad002b1aad697b7221c43cfa",
"inchikey": "NTPLXRHDUXRPNE-UHFFFAOYSA-N",
"smiles": "COc1ccc(C(C)=O)cc1"
},
"smiles": "COc1ccc(C(C)=O)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}