Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1cc(-c2nc3ccccc3o2)ccc1B1OC(C)(C)C(C)(C)O1
InChiKey
YAZNYFZLDRSASX-UHFFFAOYSA-N
Route Signature
3bae8ff79aadf38d3da94478950d414f46f314e1eb5732293c0ed86daf07030f
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_756190b8e493673f06d7ce93",
"signature": "3bae8ff79aadf38d3da94478950d414f46f314e1eb5732293c0ed86daf07030f",
"contentHash": "29084aeb1299ea7508f4495a13d330bcac599756286d5e31f32d430827cd47e6",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_bc952091f63ad6ec30821987",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-05851",
"moleculeId": "sa_2f6898a49506a44e274afacd",
"smiles": "COc1cc(-c2nc3ccccc3o2)ccc1B1OC(C)(C)C(C)(C)O1",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_2f6898a49506a44e274afacd",
"inchikey": "YAZNYFZLDRSASX-UHFFFAOYSA-N",
"smiles": "COc1cc(-c2nc3ccccc3o2)ccc1B1OC(C)(C)C(C)(C)O1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "7814",
"routeId": "sa_756190b8e493673f06d7ce93",
"moleculeId": "sa_2f6898a49506a44e274afacd",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_2f6898a49506a44e274afacd",
"inchikey": "YAZNYFZLDRSASX-UHFFFAOYSA-N",
"smiles": "COc1cc(-c2nc3ccccc3o2)ccc1B1OC(C)(C)C(C)(C)O1"
},
"smiles": "COc1cc(-c2nc3ccccc3o2)ccc1B1OC(C)(C)C(C)(C)O1",
"reactionStepId": "sa_60c54b73f96ece73030d5dfd",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US07087601B2;0464;736347\",\"rsmi\":\"CC1(C)OB([B:5]2[O:6][C:7]([CH3:8])([CH3:9])[C:10]([CH3:11])([CH3:12])[O:13]2)OC1(C)C.O=S(=O)(O[c:4]1[c:3]([O:2][CH3:1])[cH:26][c:16](-[c:17]2[n:18][c:19]3[c:20]([cH:21][cH:22][cH:23][cH:24]3)[o:25]2)[cH:15][cH:14]1)C(F)(F)F>CC(=O)O.Cl[Pd]Cl.[Fe+2].[K+]>[CH3:1][O:2][c:3]1[c:4]([B:5]2[O:6][C:7]([CH3:8])([CH3:9])[C:10]([CH3:11])([CH3:12])[O:13]2)[cH:14][cH:15][c:16](-[c:17]2[n:18][c:19]3[c:20]([cH:21][cH:22][cH:23][cH:24]3)[o:25]2)[cH:26]1\"},\"mapped_reaction_smiles\":\"CC1(C)OB([B:5]2[O:6][C:7]([CH3:8])([CH3:9])[C:10]([CH3:11])([CH3:12])[O:13]2)OC1(C)C.O=S(=O)(O[c:4]1[c:3]([O:2][CH3:1])[cH:26][c:16](-[c:17]2[n:18][c:19]3[c:20]([cH:21][cH:22][cH:23][cH:24]3)[o:25]2)[cH:15][cH:14]1)C(F)(F)F>CC(=O)O.Cl[Pd]Cl.[Fe+2].[K+]>[CH3:1][O:2][c:3]1[c:4]([B:5]2[O:6][C:7]([CH3:8])([CH3:9])[C:10]([CH3:11])([CH3:12])[O:13]2)[cH:14][cH:15][c:16](-[c:17]2[n:18][c:19]3[c:20]([cH:21][cH:22][cH:23][cH:24]3)[o:25]2)[cH:26]1\"}",
"reactionStep": {
"id": "sa_60c54b73f96ece73030d5dfd",
"reactionHash": "4d6f5f96d8beb5a4130974d6c3212103113ea1f5eb21874ed9ce8f1a94d630fa"
},
"children": [
{
"id": "7815",
"routeId": "sa_756190b8e493673f06d7ce93",
"moleculeId": "sa_a60d3b9a7b4962b74eaff73c",
"parentId": "7814",
"isLeaf": false,
"molecule": {
"id": "sa_a60d3b9a7b4962b74eaff73c",
"inchikey": "BUUQFBPODHATBT-UHFFFAOYSA-N",
"smiles": "COc1cc(-c2nc3ccccc3o2)ccc1OS(=O)(=O)C(F)(F)F"
},
"smiles": "COc1cc(-c2nc3ccccc3o2)ccc1OS(=O)(=O)C(F)(F)F",
"reactionStepId": "sa_b37e6aff33ad67285cbcd852",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US07087601B2;0417;736320\",\"rsmi\":\"O=S(=O)(N(c1ccccc1)[S:6](=[O:7])(=[O:8])[C:9]([F:10])([F:11])[F:12])C(F)(F)F.[CH3:1][O:2][c:3]1[c:4]([OH:5])[cH:13][cH:14][c:15](-[c:16]2[n:17][c:18]3[c:19]([cH:20][cH:21][cH:22][cH:23]3)[o:24]2)[cH:25]1>CN(C)C=O.O=C(O)O.[Cs+].[Cs+]>[CH3:1][O:2][c:3]1[c:4]([O:5][S:6](=[O:7])(=[O:8])[C:9]([F:10])([F:11])[F:12])[cH:13][cH:14][c:15](-[c:16]2[n:17][c:18]3[c:19]([cH:20][cH:21][cH:22][cH:23]3)[o:24]2)[cH:25]1\"},\"mapped_reaction_smiles\":\"O=S(=O)(N(c1ccccc1)[S:6](=[O:7])(=[O:8])[C:9]([F:10])([F:11])[F:12])C(F)(F)F.[CH3:1][O:2][c:3]1[c:4]([OH:5])[cH:13][cH:14][c:15](-[c:16]2[n:17][c:18]3[c:19]([cH:20][cH:21][cH:22][cH:23]3)[o:24]2)[cH:25]1>CN(C)C=O.O=C(O)O.[Cs+].[Cs+]>[CH3:1][O:2][c:3]1[c:4]([O:5][S:6](=[O:7])(=[O:8])[C:9]([F:10])([F:11])[F:12])[cH:13][cH:14][c:15](-[c:16]2[n:17][c:18]3[c:19]([cH:20][cH:21][cH:22][cH:23]3)[o:24]2)[cH:25]1\"}",
"reactionStep": {
"id": "sa_b37e6aff33ad67285cbcd852",
"reactionHash": "e1776d26942ab9e5db2879085a2ea300eb294dceb65664581af19c0326126bf7"
},
"children": [
{
"id": "7816",
"routeId": "sa_756190b8e493673f06d7ce93",
"moleculeId": "sa_f7021b20077da4a4f995370a",
"parentId": "7815",
"isLeaf": false,
"molecule": {
"id": "sa_f7021b20077da4a4f995370a",
"inchikey": "BNFIODXJQODWOA-UHFFFAOYSA-N",
"smiles": "COc1cc(-c2nc3ccccc3o2)ccc1O"
},
"smiles": "COc1cc(-c2nc3ccccc3o2)ccc1O",
"reactionStepId": "sa_2fd35bd7e2832b52f920c4ff",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US07087601B2;0415;736319\",\"rsmi\":\"O=[C:9](O)[c:8]1[cH:7][cH:6][c:4]([OH:5])[c:3]([O:2][CH3:1])[cH:18]1.[NH2:10][c:11]1[c:12]([OH:17])[cH:13][cH:14][cH:15][cH:16]1>C[Si](C)(C)OP(=O)=O>[CH3:1][O:2][c:3]1[c:4]([OH:5])[cH:6][cH:7][c:8](-[c:9]2[n:10][c:11]3[c:12]([cH:13][cH:14][cH:15][cH:16]3)[o:17]2)[cH:18]1\"},\"mapped_reaction_smiles\":\"O=[C:9](O)[c:8]1[cH:7][cH:6][c:4]([OH:5])[c:3]([O:2][CH3:1])[cH:18]1.[NH2:10][c:11]1[c:12]([OH:17])[cH:13][cH:14][cH:15][cH:16]1>C[Si](C)(C)OP(=O)=O>[CH3:1][O:2][c:3]1[c:4]([OH:5])[cH:6][cH:7][c:8](-[c:9]2[n:10][c:11]3[c:12]([cH:13][cH:14][cH:15][cH:16]3)[o:17]2)[cH:18]1\"}",
"reactionStep": {
"id": "sa_2fd35bd7e2832b52f920c4ff",
"reactionHash": "1df3b8efb76b02d44d1e9c8267a7dbd5bb1e7dd51fc82f0839042de72bc062d9"
},
"children": [
{
"id": "7817",
"routeId": "sa_756190b8e493673f06d7ce93",
"moleculeId": "sa_fd9fcc4b3a653baf3aa2cca4",
"parentId": "7816",
"isLeaf": true,
"molecule": {
"id": "sa_fd9fcc4b3a653baf3aa2cca4",
"inchikey": "CDAWCLOXVUBKRW-UHFFFAOYSA-N",
"smiles": "Nc1ccccc1O"
},
"smiles": "Nc1ccccc1O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7818",
"routeId": "sa_756190b8e493673f06d7ce93",
"moleculeId": "sa_672f38b78e42daeb37589f5f",
"parentId": "7816",
"isLeaf": true,
"molecule": {
"id": "sa_672f38b78e42daeb37589f5f",
"inchikey": "WKOLLVMJNQIZCI-UHFFFAOYSA-N",
"smiles": "COc1cc(C(=O)O)ccc1O"
},
"smiles": "COc1cc(C(=O)O)ccc1O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "7819",
"routeId": "sa_756190b8e493673f06d7ce93",
"moleculeId": "sa_24bc5b50442cd9e5fcf68f54",
"parentId": "7815",
"isLeaf": true,
"molecule": {
"id": "sa_24bc5b50442cd9e5fcf68f54",
"inchikey": "DIOHEXPTUTVCNX-UHFFFAOYSA-N",
"smiles": "O=S(=O)(N(c1ccccc1)S(=O)(=O)C(F)(F)F)C(F)(F)F"
},
"smiles": "O=S(=O)(N(c1ccccc1)S(=O)(=O)C(F)(F)F)C(F)(F)F",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "7820",
"routeId": "sa_756190b8e493673f06d7ce93",
"moleculeId": "sa_e6c301388ac142801d4af5a2",
"parentId": "7814",
"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": []
}
]
}
}