Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Oc1ccc2c3ccccc3c3ccccc3c2c1
InChiKey
ISSUAOIVROKZGI-UHFFFAOYSA-N
Route Signature
927aec25ab141fe1a1d351a0a356562fa74fc2f4f0195e65dce7cb10f33dea76
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0a7e016p7qddj9oe9v32",
"signature": "927aec25ab141fe1a1d351a0a356562fa74fc2f4f0195e65dce7cb10f33dea76",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0a7d016o7qddtws538g9",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-08732",
"moleculeId": "ivzrs3eyhkmeks6xzljphdqt",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "ivzrs3eyhkmeks6xzljphdqt",
"inchikey": "ISSUAOIVROKZGI-UHFFFAOYSA-N",
"smiles": "Oc1ccc2c3ccccc3c3ccccc3c2c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a7e016q7qdd0tdsil6g",
"routeId": "cmisc0a7e016p7qddj9oe9v32",
"moleculeId": "ivzrs3eyhkmeks6xzljphdqt",
"parentId": null,
"reactionStepId": "y5pemoiahyhwasp1tc6zuuvf",
"isLeaf": false,
"molecule": {
"id": "ivzrs3eyhkmeks6xzljphdqt",
"inchikey": "ISSUAOIVROKZGI-UHFFFAOYSA-N",
"smiles": "Oc1ccc2c3ccccc3c3ccccc3c2c1"
},
"reactionStep": {
"id": "y5pemoiahyhwasp1tc6zuuvf",
"reactionHash": "73a858daa4a24b7fab4507591bf6cc2f41b9381461b60764eb06359545923922",
"template": null,
"metadata": "{\"ID\":\"US20140061628A1;0203;1495894\",\"rsmi\":\"C[O:1][c:2]1[cH:3][c:4]2[c:5]([cH:6][cH:7]1)[c:8]1[cH:9][cH:10][cH:11][cH:12][c:13]1[c:14]1[cH:15][cH:16][cH:17][cH:18][c:19]21>B.BrB(Br)Br.ClCCl.O>[OH:1][c:2]1[cH:3][c:4]2[c:5]([cH:6][cH:7]1)[c:8]1[cH:9][cH:10][cH:11][cH:12][c:13]1[c:14]1[cH:15][cH:16][cH:17][cH:18][c:19]21\"}"
},
"children": [
{
"id": "cmisc0a7e016r7qddeimcdtb4",
"routeId": "cmisc0a7e016p7qddj9oe9v32",
"moleculeId": "faeqpxp78nwu8klk3lqwb6kt",
"parentId": "cmisc0a7e016q7qdd0tdsil6g",
"reactionStepId": "z0jdfs7873by4q5tf3u3jmqh",
"isLeaf": false,
"molecule": {
"id": "faeqpxp78nwu8klk3lqwb6kt",
"inchikey": "FSDKJDNCWXNBAZ-UHFFFAOYSA-N",
"smiles": "COc1ccc2c3ccccc3c3ccccc3c2c1"
},
"reactionStep": {
"id": "z0jdfs7873by4q5tf3u3jmqh",
"reactionHash": "222660b07dc3db51f18f85665f731c19106e45cc9318e5fc1859a30916b8a027",
"template": null,
"metadata": "{\"ID\":\"US20140061628A1;0202;1495893\",\"rsmi\":\"[CH3:1][O:2][c:3]1[cH:4][c:5](-[c:20]2[c:15](-[c:9]3[cH:10][cH:11][cH:12][cH:13][cH:14]3)[cH:16][cH:17][cH:18][cH:19]2)[cH:6][cH:7][cH:8]1>ClCCl.Cl[Fe](Cl)Cl>[CH3:1][O:2][c:3]1[cH:4][c:5]2[c:6]([cH:7][cH:8]1)[c:9]1[cH:10][cH:11][cH:12][cH:13][c:14]1[c:15]1[cH:16][cH:17][cH:18][cH:19][c:20]21\"}"
},
"children": [
{
"id": "cmisc0a7e016s7qddmacjv7ow",
"routeId": "cmisc0a7e016p7qddj9oe9v32",
"moleculeId": "ogj6jtzh1zsbj1i5tzncthox",
"parentId": "cmisc0a7e016r7qddeimcdtb4",
"reactionStepId": "x3a03iwt7j8zoa2bmvz63143",
"isLeaf": false,
"molecule": {
"id": "ogj6jtzh1zsbj1i5tzncthox",
"inchikey": "CHVIYHLZCYAVMY-UHFFFAOYSA-N",
"smiles": "COc1cccc(-c2ccccc2-c2ccccc2)c1"
},
"reactionStep": {
"id": "x3a03iwt7j8zoa2bmvz63143",
"reactionHash": "23f1b53d188c607f77f23c5e755acd0f5cb03b325af25b9c4fcee07f54193174",
"template": null,
"metadata": "{\"ID\":\"US20140061628A1;0201;1495892\",\"rsmi\":\"Br[c:7]1[cH:6][cH:5][cH:4][c:3]([O:2][CH3:1])[cH:20]1.OB(O)[c:8]1[cH:9][cH:10][cH:11][cH:12][c:13]1-[c:14]1[cH:15][cH:16][cH:17][cH:18][cH:19]1>COC.O=C(O)O.[Na+].[Na+]>[CH3:1][O:2][c:3]1[cH:4][cH:5][cH:6][c:7](-[c:8]2[cH:9][cH:10][cH:11][cH:12][c:13]2-[c:14]2[cH:15][cH:16][cH:17][cH:18][cH:19]2)[cH:20]1\"}"
},
"children": [
{
"id": "cmisc0a7f016t7qddfjwvty01",
"routeId": "cmisc0a7e016p7qddj9oe9v32",
"moleculeId": "pph2912kj0hgk9wdtc4rd8my",
"parentId": "cmisc0a7e016s7qddmacjv7ow",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "pph2912kj0hgk9wdtc4rd8my",
"inchikey": "PLDWAJLZAAHOGG-UHFFFAOYSA-N",
"smiles": "COc1cccc(Br)c1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0a7f016u7qddud1yb26k",
"routeId": "cmisc0a7e016p7qddj9oe9v32",
"moleculeId": "fnzkclgd5ks7bsw3gkxuzn8j",
"parentId": "cmisc0a7e016s7qddmacjv7ow",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "fnzkclgd5ks7bsw3gkxuzn8j",
"inchikey": "HYCYKHYFIWHGEX-UHFFFAOYSA-N",
"smiles": "OB(O)c1ccccc1-c1ccccc1"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}