Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CNC(=Nc1cc(O)cc(C(=O)O)c1)SC
InChiKey
UQAGXCKUDLYLMO-UHFFFAOYSA-N
Route Signature
83a789c4e86c81b064cc08a5fb9942b1dab7045137931be364a51583fc21a4da
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_723a38be0e16c04d98448e73",
"signature": "83a789c4e86c81b064cc08a5fb9942b1dab7045137931be364a51583fc21a4da",
"contentHash": "0b61250578873a5d3651d4316a73a0c8c21c77f296040eed7aef2b071e04c3ad",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_fa7f880677f3264dacaac8c4",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-09996",
"moleculeId": "sa_9f26ddacbada5ab1300ed092",
"smiles": "CNC(=Nc1cc(O)cc(C(=O)O)c1)SC",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_9f26ddacbada5ab1300ed092",
"inchikey": "UQAGXCKUDLYLMO-UHFFFAOYSA-N",
"smiles": "CNC(=Nc1cc(O)cc(C(=O)O)c1)SC"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "9166",
"routeId": "sa_723a38be0e16c04d98448e73",
"moleculeId": "sa_9f26ddacbada5ab1300ed092",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_9f26ddacbada5ab1300ed092",
"inchikey": "UQAGXCKUDLYLMO-UHFFFAOYSA-N",
"smiles": "CNC(=Nc1cc(O)cc(C(=O)O)c1)SC"
},
"smiles": "CNC(=Nc1cc(O)cc(C(=O)O)c1)SC",
"reactionStepId": "sa_c96c6c5da2d2f8e7af82422f",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20050020505A1;0451;222734\",\"rsmi\":\"I[CH3:16].[CH3:1][NH:2][C:3]([NH:4][c:5]1[cH:6][c:7]([C:8](=[O:9])[OH:10])[cH:11][c:12]([OH:13])[cH:14]1)=[S:15]>>[CH3:1][NH:2][C:3](=[N:4][c:5]1[cH:6][c:7]([C:8](=[O:9])[OH:10])[cH:11][c:12]([OH:13])[cH:14]1)[S:15][CH3:16]\"},\"mapped_reaction_smiles\":\"I[CH3:16].[CH3:1][NH:2][C:3]([NH:4][c:5]1[cH:6][c:7]([C:8](=[O:9])[OH:10])[cH:11][c:12]([OH:13])[cH:14]1)=[S:15]>>[CH3:1][NH:2][C:3](=[N:4][c:5]1[cH:6][c:7]([C:8](=[O:9])[OH:10])[cH:11][c:12]([OH:13])[cH:14]1)[S:15][CH3:16]\"}",
"reactionStep": {
"id": "sa_c96c6c5da2d2f8e7af82422f",
"reactionHash": "7c6972d6f04c177b28ede3f2e0cf623f0b8651d2611dd0a8405a37216760beb4"
},
"children": [
{
"id": "9167",
"routeId": "sa_723a38be0e16c04d98448e73",
"moleculeId": "sa_82fdccf7d1cc329c9db73f21",
"parentId": "9166",
"isLeaf": true,
"molecule": {
"id": "sa_82fdccf7d1cc329c9db73f21",
"inchikey": "INQOMBQAUSQDDS-UHFFFAOYSA-N",
"smiles": "CI"
},
"smiles": "CI",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "9168",
"routeId": "sa_723a38be0e16c04d98448e73",
"moleculeId": "sa_7f2da14bfc30eba7ebf1e4e3",
"parentId": "9166",
"isLeaf": false,
"molecule": {
"id": "sa_7f2da14bfc30eba7ebf1e4e3",
"inchikey": "ZMZDKHCLDXKEGB-UHFFFAOYSA-N",
"smiles": "CNC(=S)Nc1cc(O)cc(C(=O)O)c1"
},
"smiles": "CNC(=S)Nc1cc(O)cc(C(=O)O)c1",
"reactionStepId": "sa_2f2fb955fe11d9013d29c377",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20050020505A1;0448;222733\",\"rsmi\":\"[CH3:1][N:2]=[C:3]=[S:4].[NH2:5][c:6]1[cH:7][c:8]([C:9](=[O:10])[OH:11])[cH:12][c:13]([OH:14])[cH:15]1>CN(C)C=O>[CH3:1][NH:2][C:3](=[S:4])[NH:5][c:6]1[cH:7][c:8]([C:9](=[O:10])[OH:11])[cH:12][c:13]([OH:14])[cH:15]1\"},\"mapped_reaction_smiles\":\"[CH3:1][N:2]=[C:3]=[S:4].[NH2:5][c:6]1[cH:7][c:8]([C:9](=[O:10])[OH:11])[cH:12][c:13]([OH:14])[cH:15]1>CN(C)C=O>[CH3:1][NH:2][C:3](=[S:4])[NH:5][c:6]1[cH:7][c:8]([C:9](=[O:10])[OH:11])[cH:12][c:13]([OH:14])[cH:15]1\"}",
"reactionStep": {
"id": "sa_2f2fb955fe11d9013d29c377",
"reactionHash": "3685c49962349705408ff667618309e3b4a4b6ffe89aebcb091d429780137e02"
},
"children": [
{
"id": "9169",
"routeId": "sa_723a38be0e16c04d98448e73",
"moleculeId": "sa_d799061aee60002f75e243b4",
"parentId": "9168",
"isLeaf": true,
"molecule": {
"id": "sa_d799061aee60002f75e243b4",
"inchikey": "LGDSHSYDSCRFAB-UHFFFAOYSA-N",
"smiles": "CN=C=S"
},
"smiles": "CN=C=S",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "9170",
"routeId": "sa_723a38be0e16c04d98448e73",
"moleculeId": "sa_c0b7561402962e39ff9b2089",
"parentId": "9168",
"isLeaf": true,
"molecule": {
"id": "sa_c0b7561402962e39ff9b2089",
"inchikey": "QPEJHSFTZVMSJH-UHFFFAOYSA-N",
"smiles": "Nc1cc(O)cc(C(=O)O)c1"
},
"smiles": "Nc1cc(O)cc(C(=O)O)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}