Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CS(=O)c1nc(-c2ccc([N+](=O)[O-])cc2)c[nH]1
InChiKey
RBNBUSRHZUMAIO-UHFFFAOYSA-N
Route Signature
2863ec8cadb1083acf7ae6bb303596fa8c34310fb6c70cf30944b3e22627909a
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_b0b1d3a2f08aec04a268f265",
"signature": "2863ec8cadb1083acf7ae6bb303596fa8c34310fb6c70cf30944b3e22627909a",
"contentHash": "1e5444a90aaa67ea54bd89f7c22654973c7336420cdb29a1d4ab152a416131f3",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_02807c97d7888be3da6a852b",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-06393",
"moleculeId": "sa_d6fdaa7f4b2a29dfe0430267",
"smiles": "CS(=O)c1nc(-c2ccc([N+](=O)[O-])cc2)c[nH]1",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_d6fdaa7f4b2a29dfe0430267",
"inchikey": "RBNBUSRHZUMAIO-UHFFFAOYSA-N",
"smiles": "CS(=O)c1nc(-c2ccc([N+](=O)[O-])cc2)c[nH]1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "7973",
"routeId": "sa_b0b1d3a2f08aec04a268f265",
"moleculeId": "sa_d6fdaa7f4b2a29dfe0430267",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_d6fdaa7f4b2a29dfe0430267",
"inchikey": "RBNBUSRHZUMAIO-UHFFFAOYSA-N",
"smiles": "CS(=O)c1nc(-c2ccc([N+](=O)[O-])cc2)c[nH]1"
},
"smiles": "CS(=O)c1nc(-c2ccc([N+](=O)[O-])cc2)c[nH]1",
"reactionStepId": "sa_feb818217828acb47da5d85e",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04649150;;156771\",\"rsmi\":\"O[OH:3].[CH3:1][S:2][c:4]1[n:5][c:6](-[c:7]2[cH:8][cH:9][c:10]([N+:11](=[O:12])[O-:13])[cH:14][cH:15]2)[cH:16][nH:17]1>CO>[CH3:1][S:2](=[O:3])[c:4]1[n:5][c:6](-[c:7]2[cH:8][cH:9][c:10]([N+:11](=[O:12])[O-:13])[cH:14][cH:15]2)[cH:16][nH:17]1\"},\"mapped_reaction_smiles\":\"O[OH:3].[CH3:1][S:2][c:4]1[n:5][c:6](-[c:7]2[cH:8][cH:9][c:10]([N+:11](=[O:12])[O-:13])[cH:14][cH:15]2)[cH:16][nH:17]1>CO>[CH3:1][S:2](=[O:3])[c:4]1[n:5][c:6](-[c:7]2[cH:8][cH:9][c:10]([N+:11](=[O:12])[O-:13])[cH:14][cH:15]2)[cH:16][nH:17]1\"}",
"reactionStep": {
"id": "sa_feb818217828acb47da5d85e",
"reactionHash": "415ca86698def145d0a345127752e74d6d3ad9d05e634d4c5ff59577be34355a"
},
"children": [
{
"id": "7974",
"routeId": "sa_b0b1d3a2f08aec04a268f265",
"moleculeId": "sa_b0f7dcb4948656a4324ec4b9",
"parentId": "7973",
"isLeaf": false,
"molecule": {
"id": "sa_b0f7dcb4948656a4324ec4b9",
"inchikey": "FXXUXMDXBBUECF-UHFFFAOYSA-N",
"smiles": "CSc1nc(-c2ccc([N+](=O)[O-])cc2)c[nH]1"
},
"smiles": "CSc1nc(-c2ccc([N+](=O)[O-])cc2)c[nH]1",
"reactionStepId": "sa_d0658e3f60b33fcaeddcb497",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04649150;;156768\",\"rsmi\":\"I[CH3:1].[SH:2][c:3]1[n:4][c:5](-[c:6]2[cH:7][cH:8][c:9]([N+:10](=[O:11])[O-:12])[cH:13][cH:14]2)[cH:15][nH:16]1>CCO.[Na]>[CH3:1][S:2][c:3]1[n:4][c:5](-[c:6]2[cH:7][cH:8][c:9]([N+:10](=[O:11])[O-:12])[cH:13][cH:14]2)[cH:15][nH:16]1\"},\"mapped_reaction_smiles\":\"I[CH3:1].[SH:2][c:3]1[n:4][c:5](-[c:6]2[cH:7][cH:8][c:9]([N+:10](=[O:11])[O-:12])[cH:13][cH:14]2)[cH:15][nH:16]1>CCO.[Na]>[CH3:1][S:2][c:3]1[n:4][c:5](-[c:6]2[cH:7][cH:8][c:9]([N+:10](=[O:11])[O-:12])[cH:13][cH:14]2)[cH:15][nH:16]1\"}",
"reactionStep": {
"id": "sa_d0658e3f60b33fcaeddcb497",
"reactionHash": "6cf2186d62fd0aedd75edf71d63efcb6f1da0df56527026e06b33ff33a98a79f"
},
"children": [
{
"id": "7975",
"routeId": "sa_b0b1d3a2f08aec04a268f265",
"moleculeId": "sa_82fdccf7d1cc329c9db73f21",
"parentId": "7974",
"isLeaf": true,
"molecule": {
"id": "sa_82fdccf7d1cc329c9db73f21",
"inchikey": "INQOMBQAUSQDDS-UHFFFAOYSA-N",
"smiles": "CI"
},
"smiles": "CI",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7976",
"routeId": "sa_b0b1d3a2f08aec04a268f265",
"moleculeId": "sa_573b472ef485256e1bfa67ad",
"parentId": "7974",
"isLeaf": true,
"molecule": {
"id": "sa_573b472ef485256e1bfa67ad",
"inchikey": "VTJUTVFOBSHNSS-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc(-c2cnc(S)[nH]2)cc1"
},
"smiles": "O=[N+]([O-])c1ccc(-c2c[nH]c(S)n2)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "7977",
"routeId": "sa_b0b1d3a2f08aec04a268f265",
"moleculeId": "sa_4dba68d938224067da688ab5",
"parentId": "7973",
"isLeaf": true,
"molecule": {
"id": "sa_4dba68d938224067da688ab5",
"inchikey": "MHAJPDPJQMAIIY-UHFFFAOYSA-N",
"smiles": "OO"
},
"smiles": "OO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}