Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
OB(O)c1ccc(-c2cc3ccccc3c3ccccc23)cc1
InChiKey
BRMXCUCHGKWTIO-UHFFFAOYSA-N
Route Signature
892ad011da09507075f92f06e1d883adc62b25baa8da77ee9d1abccde4bcc574
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_40023ed9e0f22f5369c9a03f",
"signature": "892ad011da09507075f92f06e1d883adc62b25baa8da77ee9d1abccde4bcc574",
"contentHash": "3731ec2d993403442dde6a58fce58059bc879dd1a6b7d9a56604f101c83ddeea",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_403713b114054956d4fa1999",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-09172",
"moleculeId": "sa_d5e39e54d9883305bf1b91d8",
"smiles": "OB(O)c1ccc(-c2cc3ccccc3c3ccccc23)cc1",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_d5e39e54d9883305bf1b91d8",
"inchikey": "BRMXCUCHGKWTIO-UHFFFAOYSA-N",
"smiles": "OB(O)c1ccc(-c2cc3ccccc3c3ccccc23)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "8859",
"routeId": "sa_40023ed9e0f22f5369c9a03f",
"moleculeId": "sa_d5e39e54d9883305bf1b91d8",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_d5e39e54d9883305bf1b91d8",
"inchikey": "BRMXCUCHGKWTIO-UHFFFAOYSA-N",
"smiles": "OB(O)c1ccc(-c2cc3ccccc3c3ccccc23)cc1"
},
"smiles": "OB(O)c1ccc(-c2cc3ccccc3c3ccccc23)cc1",
"reactionStepId": "sa_b4257dd1eb3a4da6c25dea05",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20090039317A1;0272;665403\",\"rsmi\":\"Br[c:4]1[cH:5][cH:6][c:7](-[c:8]2[cH:9][c:10]3[c:11]([cH:12][cH:13][cH:14][cH:15]3)[c:16]3[cH:17][cH:18][cH:19][cH:20][c:21]23)[cH:22][cH:23]1.CC(C)O[B:2]([O:1]C(C)C)[O:3]C(C)C>C1CCOC1.CCCCCC.Cc1ccccc1.Cl.[Li]CCCC>[OH:1][B:2]([OH:3])[c:4]1[cH:5][cH:6][c:7](-[c:8]2[cH:9][c:10]3[c:11]([cH:12][cH:13][cH:14][cH:15]3)[c:16]3[cH:17][cH:18][cH:19][cH:20][c:21]23)[cH:22][cH:23]1\"},\"mapped_reaction_smiles\":\"Br[c:4]1[cH:5][cH:6][c:7](-[c:8]2[cH:9][c:10]3[c:11]([cH:12][cH:13][cH:14][cH:15]3)[c:16]3[cH:17][cH:18][cH:19][cH:20][c:21]23)[cH:22][cH:23]1.CC(C)O[B:2]([O:1]C(C)C)[O:3]C(C)C>C1CCOC1.CCCCCC.Cc1ccccc1.Cl.[Li]CCCC>[OH:1][B:2]([OH:3])[c:4]1[cH:5][cH:6][c:7](-[c:8]2[cH:9][c:10]3[c:11]([cH:12][cH:13][cH:14][cH:15]3)[c:16]3[cH:17][cH:18][cH:19][cH:20][c:21]23)[cH:22][cH:23]1\"}",
"reactionStep": {
"id": "sa_b4257dd1eb3a4da6c25dea05",
"reactionHash": "ae9cbc773ba0e5db90eecca0da7b156b1e7216fdd03ba9e74cfbeb8afd523fc3"
},
"children": [
{
"id": "8860",
"routeId": "sa_40023ed9e0f22f5369c9a03f",
"moleculeId": "sa_e74af7182ef08826e26b6eea",
"parentId": "8859",
"isLeaf": false,
"molecule": {
"id": "sa_e74af7182ef08826e26b6eea",
"inchikey": "JZAFCDUOMYNXTO-UHFFFAOYSA-N",
"smiles": "Brc1ccc(-c2cc3ccccc3c3ccccc23)cc1"
},
"smiles": "Brc1ccc(-c2cc3ccccc3c3ccccc23)cc1",
"reactionStepId": "sa_3cbbe76912b05259b210c396",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20090039317A1;0270;665402\",\"rsmi\":\"I[c:5]1[cH:4][cH:3][c:2]([Br:1])[cH:21][cH:20]1.OB(O)[c:6]1[cH:7][c:8]2[c:9]([cH:10][cH:11][cH:12][cH:13]2)[c:14]2[cH:15][cH:16][cH:17][cH:18][c:19]12>Cc1ccccc1.O=C(O)O.[Na+].[Na+].[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[Br:1][c:2]1[cH:3][cH:4][c:5](-[c:6]2[cH:7][c:8]3[c:9]([cH:10][cH:11][cH:12][cH:13]3)[c:14]3[cH:15][cH:16][cH:17][cH:18][c:19]23)[cH:20][cH:21]1\"},\"mapped_reaction_smiles\":\"I[c:5]1[cH:4][cH:3][c:2]([Br:1])[cH:21][cH:20]1.OB(O)[c:6]1[cH:7][c:8]2[c:9]([cH:10][cH:11][cH:12][cH:13]2)[c:14]2[cH:15][cH:16][cH:17][cH:18][c:19]12>Cc1ccccc1.O=C(O)O.[Na+].[Na+].[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[Br:1][c:2]1[cH:3][cH:4][c:5](-[c:6]2[cH:7][c:8]3[c:9]([cH:10][cH:11][cH:12][cH:13]3)[c:14]3[cH:15][cH:16][cH:17][cH:18][c:19]23)[cH:20][cH:21]1\"}",
"reactionStep": {
"id": "sa_3cbbe76912b05259b210c396",
"reactionHash": "1aecdc6234b7cafd2d371a1d5f87621446869d480c73558967202bb3da2ca25b"
},
"children": [
{
"id": "8861",
"routeId": "sa_40023ed9e0f22f5369c9a03f",
"moleculeId": "sa_7b1b4a0eb463d0652d6698d1",
"parentId": "8860",
"isLeaf": true,
"molecule": {
"id": "sa_7b1b4a0eb463d0652d6698d1",
"inchikey": "JCDAUYWOHOLVMH-UHFFFAOYSA-N",
"smiles": "OB(O)c1cc2ccccc2c2ccccc12"
},
"smiles": "OB(O)c1cc2ccccc2c2ccccc12",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8862",
"routeId": "sa_40023ed9e0f22f5369c9a03f",
"moleculeId": "sa_d6b902846c70ae97e6646721",
"parentId": "8860",
"isLeaf": true,
"molecule": {
"id": "sa_d6b902846c70ae97e6646721",
"inchikey": "UCCUXODGPMAHRL-UHFFFAOYSA-N",
"smiles": "Brc1ccc(I)cc1"
},
"smiles": "Brc1ccc(I)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "8863",
"routeId": "sa_40023ed9e0f22f5369c9a03f",
"moleculeId": "sa_0c3a1c72e8778c8e8b205e29",
"parentId": "8859",
"isLeaf": true,
"molecule": {
"id": "sa_0c3a1c72e8778c8e8b205e29",
"inchikey": "NHDIQVFFNDKAQU-UHFFFAOYSA-N",
"smiles": "CC(C)OB(OC(C)C)OC(C)C"
},
"smiles": "CC(C)OB(OC(C)C)OC(C)C",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}