Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
OB(O)c1ccnc2c1cnn2-c1ccc(F)cc1
InChiKey
KGLJRFJPYKNGNJ-UHFFFAOYSA-N
Route Signature
193fd3bbb599120b1089b747b76a18c88c100a9b3e7a3af046ec1fa7809221fb
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_802ec8065e7057a7c1362c1d",
"signature": "193fd3bbb599120b1089b747b76a18c88c100a9b3e7a3af046ec1fa7809221fb",
"contentHash": "b94388b493383888927e8ce4b22ca9fbb97461e3aefe3a869eef4ffd2ace3a14",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_ae6ff65a587ac1bd5c80bef8",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-09246",
"moleculeId": "sa_bcb4b7d88966ec1310c3693e",
"smiles": "OB(O)c1ccnc2c1cnn2-c1ccc(F)cc1",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_bcb4b7d88966ec1310c3693e",
"inchikey": "KGLJRFJPYKNGNJ-UHFFFAOYSA-N",
"smiles": "OB(O)c1ccnc2c1cnn2-c1ccc(F)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "16553",
"routeId": "sa_802ec8065e7057a7c1362c1d",
"moleculeId": "sa_bcb4b7d88966ec1310c3693e",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_bcb4b7d88966ec1310c3693e",
"inchikey": "KGLJRFJPYKNGNJ-UHFFFAOYSA-N",
"smiles": "OB(O)c1ccnc2c1cnn2-c1ccc(F)cc1"
},
"smiles": "OB(O)c1ccnc2c1cnn2-c1ccc(F)cc1",
"reactionStepId": "sa_1195279afe3bf6f4c2a70c2e",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20130231354A1;0178;1417245\",\"rsmi\":\"CC1(C)OB([B:2]2[O:1]C(C)(C)C(C)(C)[O:3]2)OC1(C)C.I[c:4]1[c:5]2[cH:6][n:7][n:8](-[c:9]3[cH:10][cH:11][c:12]([F:13])[cH:14][cH:15]3)[c:16]2[n:17][cH:18][cH:19]1>CC(=O)O.CS(C)=O.[K+]>[OH:1][B:2]([OH:3])[c:4]1[c:5]2[cH:6][n:7][n:8](-[c:9]3[cH:10][cH:11][c:12]([F:13])[cH:14][cH:15]3)[c:16]2[n:17][cH:18][cH:19]1\"},\"mapped_reaction_smiles\":\"CC1(C)OB([B:2]2[O:1]C(C)(C)C(C)(C)[O:3]2)OC1(C)C.I[c:4]1[c:5]2[cH:6][n:7][n:8](-[c:9]3[cH:10][cH:11][c:12]([F:13])[cH:14][cH:15]3)[c:16]2[n:17][cH:18][cH:19]1>CC(=O)O.CS(C)=O.[K+]>[OH:1][B:2]([OH:3])[c:4]1[c:5]2[cH:6][n:7][n:8](-[c:9]3[cH:10][cH:11][c:12]([F:13])[cH:14][cH:15]3)[c:16]2[n:17][cH:18][cH:19]1\"}",
"reactionStep": {
"id": "sa_1195279afe3bf6f4c2a70c2e",
"reactionHash": "e41c37557b1541cc433851a8501d8e31e5afb6b7402df0534bec14e1522c6c8b"
},
"children": [
{
"id": "16554",
"routeId": "sa_802ec8065e7057a7c1362c1d",
"moleculeId": "sa_e6c301388ac142801d4af5a2",
"parentId": "16553",
"isLeaf": true,
"molecule": {
"id": "sa_e6c301388ac142801d4af5a2",
"inchikey": "IPWKHHSGDUIRAH-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C"
},
"smiles": "CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16555",
"routeId": "sa_802ec8065e7057a7c1362c1d",
"moleculeId": "sa_9407b24f42428793c7699238",
"parentId": "16553",
"isLeaf": false,
"molecule": {
"id": "sa_9407b24f42428793c7699238",
"inchikey": "PCDNJPXIKCWEFM-UHFFFAOYSA-N",
"smiles": "Fc1ccc(-n2ncc3c(I)ccnc32)cc1"
},
"smiles": "Fc1ccc(-n2ncc3c(I)ccnc32)cc1",
"reactionStepId": "sa_14ede3f1375ae4b3afe6b7ce",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20130231354A1;0172;1417243\",\"rsmi\":\"O=[CH:8][c:9]1[c:10]([I:11])[cH:12][cH:13][n:14][c:15]1F.[F:1][c:2]1[cH:3][cH:4][c:5]([NH:6][NH2:7])[cH:16][cH:17]1>CN1CCCC1=O>[F:1][c:2]1[cH:3][cH:4][c:5](-[n:6]2[n:7][cH:8][c:9]3[c:10]([I:11])[cH:12][cH:13][n:14][c:15]23)[cH:16][cH:17]1\"},\"mapped_reaction_smiles\":\"O=[CH:8][c:9]1[c:10]([I:11])[cH:12][cH:13][n:14][c:15]1F.[F:1][c:2]1[cH:3][cH:4][c:5]([NH:6][NH2:7])[cH:16][cH:17]1>CN1CCCC1=O>[F:1][c:2]1[cH:3][cH:4][c:5](-[n:6]2[n:7][cH:8][c:9]3[c:10]([I:11])[cH:12][cH:13][n:14][c:15]23)[cH:16][cH:17]1\"}",
"reactionStep": {
"id": "sa_14ede3f1375ae4b3afe6b7ce",
"reactionHash": "ccb68be5539354181c96dd1178fe7225bd038d41ba834c72986ffe1ebafd565c"
},
"children": [
{
"id": "16556",
"routeId": "sa_802ec8065e7057a7c1362c1d",
"moleculeId": "sa_e8a1cbff96159a797c7eb79f",
"parentId": "16555",
"isLeaf": true,
"molecule": {
"id": "sa_e8a1cbff96159a797c7eb79f",
"inchikey": "VONGIOGTLFSXDE-UHFFFAOYSA-N",
"smiles": "O=Cc1c(I)ccnc1F"
},
"smiles": "O=Cc1c(I)ccnc1F",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16557",
"routeId": "sa_802ec8065e7057a7c1362c1d",
"moleculeId": "sa_b7e600fcd64989df8e17ed00",
"parentId": "16555",
"isLeaf": true,
"molecule": {
"id": "sa_b7e600fcd64989df8e17ed00",
"inchikey": "ZXBMIRYQUFQQNX-UHFFFAOYSA-N",
"smiles": "NNc1ccc(F)cc1"
},
"smiles": "NNc1ccc(F)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}