Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)[Si](C)(C)Oc1ccc(CCC(=O)OCc2ccccc2)cc1
InChiKey
VXVIKNDOLCJZPK-UHFFFAOYSA-N
Route Signature
a9415777542d2cd786130e43418298f726be45e01a5e5ea5ea1772d04d0eef5e
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_6d4157813dd0f412f9c736d7",
"signature": "a9415777542d2cd786130e43418298f726be45e01a5e5ea5ea1772d04d0eef5e",
"contentHash": "40eef5209f5be2f0f2cde9980355133cc969521a5c4dc39461c032b467e5c1b9",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_bde9951bb47980e7ede2e162",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-05111",
"moleculeId": "sa_c04f4930eb9eb284a92fab33",
"smiles": "CC(C)(C)[Si](C)(C)Oc1ccc(CCC(=O)OCc2ccccc2)cc1",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_c04f4930eb9eb284a92fab33",
"inchikey": "VXVIKNDOLCJZPK-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)Oc1ccc(CCC(=O)OCc2ccccc2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "7536",
"routeId": "sa_6d4157813dd0f412f9c736d7",
"moleculeId": "sa_c04f4930eb9eb284a92fab33",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_c04f4930eb9eb284a92fab33",
"inchikey": "VXVIKNDOLCJZPK-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)Oc1ccc(CCC(=O)OCc2ccccc2)cc1"
},
"smiles": "CC(C)(C)[Si](C)(C)Oc1ccc(CCC(=O)OCc2ccccc2)cc1",
"reactionStepId": "sa_acfae3309be681a63d81b248",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20140221330A1;0248;1558961\",\"rsmi\":\"Cl[Si:5]([C:2]([CH3:1])([CH3:3])[CH3:4])([CH3:6])[CH3:7].[OH:8][c:9]1[cH:10][cH:11][c:12]([CH2:13][CH2:14][C:15](=[O:16])[O:17][CH2:18][c:19]2[cH:20][cH:21][cH:22][cH:23][cH:24]2)[cH:25][cH:26]1>ClCCl.O.c1c[nH]cn1>[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][c:9]1[cH:10][cH:11][c:12]([CH2:13][CH2:14][C:15](=[O:16])[O:17][CH2:18][c:19]2[cH:20][cH:21][cH:22][cH:23][cH:24]2)[cH:25][cH:26]1\"},\"mapped_reaction_smiles\":\"Cl[Si:5]([C:2]([CH3:1])([CH3:3])[CH3:4])([CH3:6])[CH3:7].[OH:8][c:9]1[cH:10][cH:11][c:12]([CH2:13][CH2:14][C:15](=[O:16])[O:17][CH2:18][c:19]2[cH:20][cH:21][cH:22][cH:23][cH:24]2)[cH:25][cH:26]1>ClCCl.O.c1c[nH]cn1>[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][c:9]1[cH:10][cH:11][c:12]([CH2:13][CH2:14][C:15](=[O:16])[O:17][CH2:18][c:19]2[cH:20][cH:21][cH:22][cH:23][cH:24]2)[cH:25][cH:26]1\"}",
"reactionStep": {
"id": "sa_acfae3309be681a63d81b248",
"reactionHash": "3ef4e02bdb7eef26199e8d3f4619e9cdaca027091283453ce8ebffa182785995"
},
"children": [
{
"id": "7537",
"routeId": "sa_6d4157813dd0f412f9c736d7",
"moleculeId": "sa_1785e67b778eb91f7e04c15a",
"parentId": "7536",
"isLeaf": true,
"molecule": {
"id": "sa_1785e67b778eb91f7e04c15a",
"inchikey": "BCNZYOJHNLTNEZ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)Cl"
},
"smiles": "CC(C)(C)[Si](C)(C)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7538",
"routeId": "sa_6d4157813dd0f412f9c736d7",
"moleculeId": "sa_259e0c6c5441bbaaefabdd4d",
"parentId": "7536",
"isLeaf": false,
"molecule": {
"id": "sa_259e0c6c5441bbaaefabdd4d",
"inchikey": "QOXWTUFCSBOGAB-UHFFFAOYSA-N",
"smiles": "O=C(CCc1ccc(O)cc1)OCc1ccccc1"
},
"smiles": "O=C(CCc1ccc(O)cc1)OCc1ccccc1",
"reactionStepId": "sa_3f12e62be5fe38bb5bbb1511",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20140221330A1;0246;1558960\",\"rsmi\":\"Br[CH2:13][c:14]1[cH:15][cH:16][cH:17][cH:18][cH:19]1.[O:1]=[C:2]([CH2:3][CH2:4][c:5]1[cH:6][cH:7][c:8]([OH:9])[cH:10][cH:11]1)[OH:12]>CN(C)C=O.O.O=C(O)O.[K+].[K+]>[O:1]=[C:2]([CH2:3][CH2:4][c:5]1[cH:6][cH:7][c:8]([OH:9])[cH:10][cH:11]1)[O:12][CH2:13][c:14]1[cH:15][cH:16][cH:17][cH:18][cH:19]1\"},\"mapped_reaction_smiles\":\"Br[CH2:13][c:14]1[cH:15][cH:16][cH:17][cH:18][cH:19]1.[O:1]=[C:2]([CH2:3][CH2:4][c:5]1[cH:6][cH:7][c:8]([OH:9])[cH:10][cH:11]1)[OH:12]>CN(C)C=O.O.O=C(O)O.[K+].[K+]>[O:1]=[C:2]([CH2:3][CH2:4][c:5]1[cH:6][cH:7][c:8]([OH:9])[cH:10][cH:11]1)[O:12][CH2:13][c:14]1[cH:15][cH:16][cH:17][cH:18][cH:19]1\"}",
"reactionStep": {
"id": "sa_3f12e62be5fe38bb5bbb1511",
"reactionHash": "28e392e31e3789be558bdb7235e8c754b84e4e50f12e018a688023fe66e28d7b"
},
"children": [
{
"id": "7539",
"routeId": "sa_6d4157813dd0f412f9c736d7",
"moleculeId": "sa_4ff2e4de9d80150de333c065",
"parentId": "7538",
"isLeaf": true,
"molecule": {
"id": "sa_4ff2e4de9d80150de333c065",
"inchikey": "AGEZXYOZHKGVCM-UHFFFAOYSA-N",
"smiles": "BrCc1ccccc1"
},
"smiles": "BrCc1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7540",
"routeId": "sa_6d4157813dd0f412f9c736d7",
"moleculeId": "sa_7de6f36951655d8bfeb8184d",
"parentId": "7538",
"isLeaf": true,
"molecule": {
"id": "sa_7de6f36951655d8bfeb8184d",
"inchikey": "NMHMNPHRMNGLLB-UHFFFAOYSA-N",
"smiles": "O=C(O)CCc1ccc(O)cc1"
},
"smiles": "O=C(O)CCc1ccc(O)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}