Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1ccc(-c2c(N)ncnc2OCCOc2ncc(Br)cn2)cc1
InChiKey
UEPIEWVNFCRGEW-UHFFFAOYSA-N
Route Signature
0b0e632073a2e42302c60824edf008947da0d3f7150c6a198d4359083de31078
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_7c65c1014ec0e50a57f1f6af",
"signature": "0b0e632073a2e42302c60824edf008947da0d3f7150c6a198d4359083de31078",
"contentHash": "c558fac4ba5375de0511b550c110e0dfba63aa11cb67a38d23e504c2afa01c2a",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_ad2ae1d280dc8a653f40dc9c",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-04260",
"moleculeId": "sa_6c593d2f2dd4f9bfb4c5c30f",
"smiles": "Cc1ccc(-c2c(N)ncnc2OCCOc2ncc(Br)cn2)cc1",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_6c593d2f2dd4f9bfb4c5c30f",
"inchikey": "UEPIEWVNFCRGEW-UHFFFAOYSA-N",
"smiles": "Cc1ccc(-c2c(N)ncnc2OCCOc2ncc(Br)cn2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "15431",
"routeId": "sa_7c65c1014ec0e50a57f1f6af",
"moleculeId": "sa_6c593d2f2dd4f9bfb4c5c30f",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_6c593d2f2dd4f9bfb4c5c30f",
"inchikey": "UEPIEWVNFCRGEW-UHFFFAOYSA-N",
"smiles": "Cc1ccc(-c2c(N)ncnc2OCCOc2ncc(Br)cn2)cc1"
},
"smiles": "Cc1ccc(-c2c(N)ncnc2OCCOc2ncc(Br)cn2)cc1",
"reactionStepId": "sa_e8afb87f5f79d21f5c326d45",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US05739333;;404151\",\"rsmi\":\"Cl[c:12]1[n:13][cH:14][c:15]([Br:16])[cH:17][n:18]1.[CH3:1][c:2]1[cH:3][cH:4][c:5](-[c:6]2[c:7]([O:8][CH2:9][CH2:10][OH:11])[n:19][cH:20][n:21][c:22]2[NH2:23])[cH:24][cH:25]1>C1CCOC1.Cl.[HH].N.[Na+]>[CH3:1][c:2]1[cH:3][cH:4][c:5](-[c:6]2[c:7]([O:8][CH2:9][CH2:10][O:11][c:12]3[n:13][cH:14][c:15]([Br:16])[cH:17][n:18]3)[n:19][cH:20][n:21][c:22]2[NH2:23])[cH:24][cH:25]1\"},\"mapped_reaction_smiles\":\"Cl[c:12]1[n:13][cH:14][c:15]([Br:16])[cH:17][n:18]1.[CH3:1][c:2]1[cH:3][cH:4][c:5](-[c:6]2[c:7]([O:8][CH2:9][CH2:10][OH:11])[n:19][cH:20][n:21][c:22]2[NH2:23])[cH:24][cH:25]1>C1CCOC1.Cl.[HH].N.[Na+]>[CH3:1][c:2]1[cH:3][cH:4][c:5](-[c:6]2[c:7]([O:8][CH2:9][CH2:10][O:11][c:12]3[n:13][cH:14][c:15]([Br:16])[cH:17][n:18]3)[n:19][cH:20][n:21][c:22]2[NH2:23])[cH:24][cH:25]1\"}",
"reactionStep": {
"id": "sa_e8afb87f5f79d21f5c326d45",
"reactionHash": "e4083ba4396805f91f0a757ebd1922bb4679811c577d83afb0692c80ddda7a87"
},
"children": [
{
"id": "15432",
"routeId": "sa_7c65c1014ec0e50a57f1f6af",
"moleculeId": "sa_430a6d12dd7bac38bbb1aa3b",
"parentId": "15431",
"isLeaf": false,
"molecule": {
"id": "sa_430a6d12dd7bac38bbb1aa3b",
"inchikey": "VYBWOLREYOQAKW-UHFFFAOYSA-N",
"smiles": "Cc1ccc(-c2c(N)ncnc2OCCO)cc1"
},
"smiles": "Cc1ccc(-c2c(N)ncnc2OCCO)cc1",
"reactionStepId": "sa_7580392500557da3e9df08a1",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US05739333;;404150\",\"rsmi\":\"Cl[c:12]1[c:6](-[c:5]2[cH:4][cH:3][c:2]([CH3:1])[cH:18][cH:17]2)[c:7]([NH2:8])[n:9][cH:10][n:11]1.[OH:13][CH2:14][CH2:15][OH:16]>Cl.[HH].N.[Na+]>[CH3:1][c:2]1[cH:3][cH:4][c:5](-[c:6]2[c:7]([NH2:8])[n:9][cH:10][n:11][c:12]2[O:13][CH2:14][CH2:15][OH:16])[cH:17][cH:18]1\"},\"mapped_reaction_smiles\":\"Cl[c:12]1[c:6](-[c:5]2[cH:4][cH:3][c:2]([CH3:1])[cH:18][cH:17]2)[c:7]([NH2:8])[n:9][cH:10][n:11]1.[OH:13][CH2:14][CH2:15][OH:16]>Cl.[HH].N.[Na+]>[CH3:1][c:2]1[cH:3][cH:4][c:5](-[c:6]2[c:7]([NH2:8])[n:9][cH:10][n:11][c:12]2[O:13][CH2:14][CH2:15][OH:16])[cH:17][cH:18]1\"}",
"reactionStep": {
"id": "sa_7580392500557da3e9df08a1",
"reactionHash": "8cf8b751bd8c86aed47a7a10170b5cf159ed1505e9c092d6bdb50885c7cb5cdc"
},
"children": [
{
"id": "15433",
"routeId": "sa_7c65c1014ec0e50a57f1f6af",
"moleculeId": "sa_daa2686ce35f5333036b911a",
"parentId": "15432",
"isLeaf": true,
"molecule": {
"id": "sa_daa2686ce35f5333036b911a",
"inchikey": "LYCAIKOWRPUZTN-UHFFFAOYSA-N",
"smiles": "OCCO"
},
"smiles": "OCCO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "15434",
"routeId": "sa_7c65c1014ec0e50a57f1f6af",
"moleculeId": "sa_2b0996826b79234d0a79361d",
"parentId": "15432",
"isLeaf": false,
"molecule": {
"id": "sa_2b0996826b79234d0a79361d",
"inchikey": "QTBQBRZUIZOXAV-UHFFFAOYSA-N",
"smiles": "Cc1ccc(-c2c(N)ncnc2Cl)cc1"
},
"smiles": "Cc1ccc(-c2c(N)ncnc2Cl)cc1",
"reactionStepId": "sa_abf59ce022ce5e0a22a61d26",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US05739333;;404149\",\"rsmi\":\"Cl[c:12]1[c:6](-[c:5]2[cH:4][cH:3][c:2]([CH3:1])[cH:15][cH:14]2)[c:7]([Cl:8])[n:9][cH:10][n:11]1.[NH3:13]>CCOCC.CO>[CH3:1][c:2]1[cH:3][cH:4][c:5](-[c:6]2[c:7]([Cl:8])[n:9][cH:10][n:11][c:12]2[NH2:13])[cH:14][cH:15]1\"},\"mapped_reaction_smiles\":\"Cl[c:12]1[c:6](-[c:5]2[cH:4][cH:3][c:2]([CH3:1])[cH:15][cH:14]2)[c:7]([Cl:8])[n:9][cH:10][n:11]1.[NH3:13]>CCOCC.CO>[CH3:1][c:2]1[cH:3][cH:4][c:5](-[c:6]2[c:7]([Cl:8])[n:9][cH:10][n:11][c:12]2[NH2:13])[cH:14][cH:15]1\"}",
"reactionStep": {
"id": "sa_abf59ce022ce5e0a22a61d26",
"reactionHash": "8a4f3b3367d3741d19d25268930cf7d655b1a1ba3eb602234b88e7c771dfd31e"
},
"children": [
{
"id": "15435",
"routeId": "sa_7c65c1014ec0e50a57f1f6af",
"moleculeId": "sa_c9679fdd876f32f86b77fb69",
"parentId": "15434",
"isLeaf": true,
"molecule": {
"id": "sa_c9679fdd876f32f86b77fb69",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"smiles": "N",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "15436",
"routeId": "sa_7c65c1014ec0e50a57f1f6af",
"moleculeId": "sa_1dccedd25e603de12b8d953c",
"parentId": "15434",
"isLeaf": true,
"molecule": {
"id": "sa_1dccedd25e603de12b8d953c",
"inchikey": "XCIYCYPBRIGCOY-UHFFFAOYSA-N",
"smiles": "Cc1ccc(-c2c(Cl)ncnc2Cl)cc1"
},
"smiles": "Cc1ccc(-c2c(Cl)ncnc2Cl)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "15437",
"routeId": "sa_7c65c1014ec0e50a57f1f6af",
"moleculeId": "sa_9a9425b7cde9d8a3c96e244f",
"parentId": "15431",
"isLeaf": true,
"molecule": {
"id": "sa_9a9425b7cde9d8a3c96e244f",
"inchikey": "XPGIBDJXEVAVTO-UHFFFAOYSA-N",
"smiles": "Clc1ncc(Br)cn1"
},
"smiles": "Clc1ncc(Br)cn1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}