Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Nc1ncc(Br)nc1-c1nc2ccccc2[nH]1
InChiKey
SRFKVKHDKYNZLA-UHFFFAOYSA-N
Route Signature
0d4723e7ab50267cee8bbc9634538a53ef241fa5713347a2f5d04cf03b253eef
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_0fea93348d5d2992f9b04ed9",
"signature": "0d4723e7ab50267cee8bbc9634538a53ef241fa5713347a2f5d04cf03b253eef",
"contentHash": "28c2e613b7b7b567bc9701b106994cdd71c8c6c6d76625cc0db01242eebfd4cf",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_b6e784dd93a6e9e7a5fbb784",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-05671",
"moleculeId": "sa_3b42807ec0e0ff12d4c52c49",
"smiles": "Nc1ncc(Br)nc1-c1nc2ccccc2[nH]1",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_3b42807ec0e0ff12d4c52c49",
"inchikey": "SRFKVKHDKYNZLA-UHFFFAOYSA-N",
"smiles": "Nc1ncc(Br)nc1-c1nc2ccccc2[nH]1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 3
},
"rootNode": {
"id": "7761",
"routeId": "sa_0fea93348d5d2992f9b04ed9",
"moleculeId": "sa_3b42807ec0e0ff12d4c52c49",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_3b42807ec0e0ff12d4c52c49",
"inchikey": "SRFKVKHDKYNZLA-UHFFFAOYSA-N",
"smiles": "Nc1ncc(Br)nc1-c1nc2ccccc2[nH]1"
},
"smiles": "Nc1ncc(Br)nc1-c1nc2ccccc2[nH]1",
"reactionStepId": "sa_cc9e2f3db23e479b2a787e58",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20100222318A1;0793;937878\",\"rsmi\":\"O=[C:9](O)[c:8]1[c:2]([NH2:1])[n:3][cH:4][c:5]([Br:6])[n:7]1.[NH2:10][c:11]1[c:12]([NH2:17])[cH:13][cH:14][cH:15][cH:16]1>C.CCN(CC)CC.CCOC(C)=O.CCOP(=O)(C#N)OCC.COCCOC.O>[NH2:1][c:2]1[n:3][cH:4][c:5]([Br:6])[n:7][c:8]1-[c:9]1[n:10][c:11]2[c:12]([cH:13][cH:14][cH:15][cH:16]2)[nH:17]1\"},\"mapped_reaction_smiles\":\"O=[C:9](O)[c:8]1[c:2]([NH2:1])[n:3][cH:4][c:5]([Br:6])[n:7]1.[NH2:10][c:11]1[c:12]([NH2:17])[cH:13][cH:14][cH:15][cH:16]1>C.CCN(CC)CC.CCOC(C)=O.CCOP(=O)(C#N)OCC.COCCOC.O>[NH2:1][c:2]1[n:3][cH:4][c:5]([Br:6])[n:7][c:8]1-[c:9]1[n:10][c:11]2[c:12]([cH:13][cH:14][cH:15][cH:16]2)[nH:17]1\"}",
"reactionStep": {
"id": "sa_cc9e2f3db23e479b2a787e58",
"reactionHash": "87c5341579ccf5392a09e88cd1d7c6c3736e348b293c691bbf66ca65a3376676"
},
"children": [
{
"id": "7762",
"routeId": "sa_0fea93348d5d2992f9b04ed9",
"moleculeId": "sa_590b79706b6449cb6aa7cc36",
"parentId": "7761",
"isLeaf": true,
"molecule": {
"id": "sa_590b79706b6449cb6aa7cc36",
"inchikey": "GEYOCULIXLDCMW-UHFFFAOYSA-N",
"smiles": "Nc1ccccc1N"
},
"smiles": "Nc1ccccc1N",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7763",
"routeId": "sa_0fea93348d5d2992f9b04ed9",
"moleculeId": "sa_4e9d8cc9da5266c8e8ac8c74",
"parentId": "7761",
"isLeaf": false,
"molecule": {
"id": "sa_4e9d8cc9da5266c8e8ac8c74",
"inchikey": "MTNAQEKMSVDTAQ-UHFFFAOYSA-N",
"smiles": "Nc1ncc(Br)nc1C(=O)O"
},
"smiles": "Nc1ncc(Br)nc1C(=O)O",
"reactionStepId": "sa_288e38bf65a1b05e7104aa13",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20100222318A1;0590;937871\",\"rsmi\":\"C[O:11][C:9]([c:8]1[c:2]([NH2:1])[n:3][cH:4][c:5]([Br:6])[n:7]1)=[O:10]>CO.Cl.O.[Li+].O>[NH2:1][c:2]1[n:3][cH:4][c:5]([Br:6])[n:7][c:8]1[C:9](=[O:10])[OH:11]\"},\"mapped_reaction_smiles\":\"C[O:11][C:9]([c:8]1[c:2]([NH2:1])[n:3][cH:4][c:5]([Br:6])[n:7]1)=[O:10]>CO.Cl.O.[Li+].O>[NH2:1][c:2]1[n:3][cH:4][c:5]([Br:6])[n:7][c:8]1[C:9](=[O:10])[OH:11]\"}",
"reactionStep": {
"id": "sa_288e38bf65a1b05e7104aa13",
"reactionHash": "c5e217e396e1b1978f9a6d9fd2ab9bc54b7612223fc72f7715a9c41bf0855595"
},
"children": [
{
"id": "7764",
"routeId": "sa_0fea93348d5d2992f9b04ed9",
"moleculeId": "sa_339efd3dd4e718c5e6677047",
"parentId": "7763",
"isLeaf": false,
"molecule": {
"id": "sa_339efd3dd4e718c5e6677047",
"inchikey": "CNXSIRHOIFRMOB-UHFFFAOYSA-N",
"smiles": "COC(=O)c1nc(Br)cnc1N"
},
"smiles": "COC(=O)c1nc(Br)cnc1N",
"reactionStepId": "sa_796266e3d7a3cfefd62f9ee1",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20100222318A1;0587;937870\",\"rsmi\":\"O=C1CCC(=O)N1[Br:8].[CH3:1][O:2][C:3](=[O:4])[c:5]1[n:6][cH:7][cH:9][n:10][c:11]1[NH2:12]>CC#N>[CH3:1][O:2][C:3](=[O:4])[c:5]1[n:6][c:7]([Br:8])[cH:9][n:10][c:11]1[NH2:12]\"},\"mapped_reaction_smiles\":\"O=C1CCC(=O)N1[Br:8].[CH3:1][O:2][C:3](=[O:4])[c:5]1[n:6][cH:7][cH:9][n:10][c:11]1[NH2:12]>CC#N>[CH3:1][O:2][C:3](=[O:4])[c:5]1[n:6][c:7]([Br:8])[cH:9][n:10][c:11]1[NH2:12]\"}",
"reactionStep": {
"id": "sa_796266e3d7a3cfefd62f9ee1",
"reactionHash": "73dffe15e9eacd98e2817f5c177143839201c4a545f77206e9e7e5caedd5313b"
},
"children": [
{
"id": "7765",
"routeId": "sa_0fea93348d5d2992f9b04ed9",
"moleculeId": "sa_33c3aca8a01ba00b3da25b03",
"parentId": "7764",
"isLeaf": true,
"molecule": {
"id": "sa_33c3aca8a01ba00b3da25b03",
"inchikey": "INCSQLZZXBPATR-UHFFFAOYSA-N",
"smiles": "COC(=O)c1nccnc1N"
},
"smiles": "COC(=O)c1nccnc1N",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7766",
"routeId": "sa_0fea93348d5d2992f9b04ed9",
"moleculeId": "sa_ccdcf23ac83e7a68bfa4f2e5",
"parentId": "7764",
"isLeaf": true,
"molecule": {
"id": "sa_ccdcf23ac83e7a68bfa4f2e5",
"inchikey": "PCLIMKBDDGJMGD-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Br"
},
"smiles": "O=C1CCC(=O)N1Br",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}