Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CSc1csc(NC(=O)c2ccc(OC(C)=O)cc2)n1
InChiKey
TUZMEMORIHJCCK-UHFFFAOYSA-N
Route Signature
83dbdc217b8565da2851500f75c43e0c116922bbb4e1bc9957833d23e358fa89
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_d4dd32b78d9c13a7e9777401",
"signature": "83dbdc217b8565da2851500f75c43e0c116922bbb4e1bc9957833d23e358fa89",
"contentHash": "48110fdb8194590a244806a9ece4444c2dafb70ba1edf97f1b0cd81fe9deeb11",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_2c3052b64f1d357011948458",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-06993",
"moleculeId": "sa_beab35aa6e7184c8a74083c8",
"smiles": "CSc1csc(NC(=O)c2ccc(OC(C)=O)cc2)n1",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_beab35aa6e7184c8a74083c8",
"inchikey": "TUZMEMORIHJCCK-UHFFFAOYSA-N",
"smiles": "CSc1csc(NC(=O)c2ccc(OC(C)=O)cc2)n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "16074",
"routeId": "sa_d4dd32b78d9c13a7e9777401",
"moleculeId": "sa_beab35aa6e7184c8a74083c8",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_beab35aa6e7184c8a74083c8",
"inchikey": "TUZMEMORIHJCCK-UHFFFAOYSA-N",
"smiles": "CSc1csc(NC(=O)c2ccc(OC(C)=O)cc2)n1"
},
"smiles": "CSc1csc(NC(=O)c2ccc(OC(C)=O)cc2)n1",
"reactionStepId": "sa_8396c5f7cf187aa3243ee487",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20120122939A1;0246;1216708\",\"rsmi\":\"Cl[C:8](=[O:9])[c:10]1[cH:11][cH:12][c:13]([O:14][C:15]([CH3:16])=[O:17])[cH:18][cH:19]1.[CH3:1][S:2][c:3]1[cH:4][s:5][c:6]([NH2:7])[n:20]1>C1CCOC1.CCN(CC)CC>[CH3:1][S:2][c:3]1[cH:4][s:5][c:6]([NH:7][C:8](=[O:9])[c:10]2[cH:11][cH:12][c:13]([O:14][C:15]([CH3:16])=[O:17])[cH:18][cH:19]2)[n:20]1\"},\"mapped_reaction_smiles\":\"Cl[C:8](=[O:9])[c:10]1[cH:11][cH:12][c:13]([O:14][C:15]([CH3:16])=[O:17])[cH:18][cH:19]1.[CH3:1][S:2][c:3]1[cH:4][s:5][c:6]([NH2:7])[n:20]1>C1CCOC1.CCN(CC)CC>[CH3:1][S:2][c:3]1[cH:4][s:5][c:6]([NH:7][C:8](=[O:9])[c:10]2[cH:11][cH:12][c:13]([O:14][C:15]([CH3:16])=[O:17])[cH:18][cH:19]2)[n:20]1\"}",
"reactionStep": {
"id": "sa_8396c5f7cf187aa3243ee487",
"reactionHash": "6082c2c202a107bcba2a262837a14e7a35fb7b17d9e04b03c5e6bb7d785aa0c0"
},
"children": [
{
"id": "16075",
"routeId": "sa_d4dd32b78d9c13a7e9777401",
"moleculeId": "sa_9690383e31643899eabfec6e",
"parentId": "16074",
"isLeaf": false,
"molecule": {
"id": "sa_9690383e31643899eabfec6e",
"inchikey": "CGEOYYBCLBIBLG-UHFFFAOYSA-N",
"smiles": "CC(=O)Oc1ccc(C(=O)Cl)cc1"
},
"smiles": "CC(=O)Oc1ccc(C(=O)Cl)cc1",
"reactionStepId": "sa_bcb0a62e447679f142ca8009",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20120122939A1;0242;1216706\",\"rsmi\":\"O=S(Cl)[Cl:11].O[C:9]([c:8]1[cH:7][cH:6][c:5]([O:4][C:2]([CH3:1])=[O:3])[cH:13][cH:12]1)=[O:10]>Cc1ccccc1>[CH3:1][C:2](=[O:3])[O:4][c:5]1[cH:6][cH:7][c:8]([C:9](=[O:10])[Cl:11])[cH:12][cH:13]1\"},\"mapped_reaction_smiles\":\"O=S(Cl)[Cl:11].O[C:9]([c:8]1[cH:7][cH:6][c:5]([O:4][C:2]([CH3:1])=[O:3])[cH:13][cH:12]1)=[O:10]>Cc1ccccc1>[CH3:1][C:2](=[O:3])[O:4][c:5]1[cH:6][cH:7][c:8]([C:9](=[O:10])[Cl:11])[cH:12][cH:13]1\"}",
"reactionStep": {
"id": "sa_bcb0a62e447679f142ca8009",
"reactionHash": "bfcb00f0ac933ab4d9d48b3cf607b514db65a6dbd25b752b28a4ca492975d2c3"
},
"children": [
{
"id": "16076",
"routeId": "sa_d4dd32b78d9c13a7e9777401",
"moleculeId": "sa_cd67ce42f230ef1a4063353c",
"parentId": "16075",
"isLeaf": true,
"molecule": {
"id": "sa_cd67ce42f230ef1a4063353c",
"inchikey": "FYSNRJHAOHDILO-UHFFFAOYSA-N",
"smiles": "O=S(Cl)Cl"
},
"smiles": "O=S(Cl)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16077",
"routeId": "sa_d4dd32b78d9c13a7e9777401",
"moleculeId": "sa_8e688b573edf70f553939125",
"parentId": "16075",
"isLeaf": true,
"molecule": {
"id": "sa_8e688b573edf70f553939125",
"inchikey": "GDBUZIKSJGRBJP-UHFFFAOYSA-N",
"smiles": "CC(=O)Oc1ccc(C(=O)O)cc1"
},
"smiles": "CC(=O)Oc1ccc(C(=O)O)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "16078",
"routeId": "sa_d4dd32b78d9c13a7e9777401",
"moleculeId": "sa_2c5ee1217f95d80307ccd79d",
"parentId": "16074",
"isLeaf": true,
"molecule": {
"id": "sa_2c5ee1217f95d80307ccd79d",
"inchikey": "DUZWLKVWPUNZID-UHFFFAOYSA-N",
"smiles": "CSc1csc(N)n1"
},
"smiles": "CSc1csc(N)n1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}