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 Content Hash
e46434d2707c11fe426893c6ca51ee99a9c11074f5c996fd9aceb81a49aea77e
Route Signature
ab26e7d3e21e18f74bd38ac7f9f118e6f0d2621f686f50c53b6794069660b067
Synthesis route with 2 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzri00f619ddt8zb8j4j",
"signature": "ab26e7d3e21e18f74bd38ac7f9f118e6f0d2621f686f50c53b6794069660b067",
"contentHash": "e46434d2707c11fe426893c6ca51ee99a9c11074f5c996fd9aceb81a49aea77e",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0crc009fa8ddtc2krrfc",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-09172",
"moleculeId": "o5230ayxclanohkqs6q35syv",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "o5230ayxclanohkqs6q35syv",
"inchikey": "BRMXCUCHGKWTIO-UHFFFAOYSA-N",
"smiles": "OB(O)c1ccc(-c2cc3ccccc3c3ccccc23)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisbzzri00f719dd53mr5o1y",
"routeId": "cmisbzzri00f619ddt8zb8j4j",
"moleculeId": "o5230ayxclanohkqs6q35syv",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"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\"}",
"molecule": {
"id": "o5230ayxclanohkqs6q35syv",
"inchikey": "BRMXCUCHGKWTIO-UHFFFAOYSA-N",
"smiles": "OB(O)c1ccc(-c2cc3ccccc3c3ccccc23)cc1"
},
"children": [
{
"id": "cmisbzzri00f819ddvnv2spt3",
"routeId": "cmisbzzri00f619ddt8zb8j4j",
"moleculeId": "pz8stenvwbj5x53sk8he8gk2",
"parentId": "cmisbzzri00f719dd53mr5o1y",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"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\"}",
"molecule": {
"id": "pz8stenvwbj5x53sk8he8gk2",
"inchikey": "JZAFCDUOMYNXTO-UHFFFAOYSA-N",
"smiles": "Brc1ccc(-c2cc3ccccc3c3ccccc23)cc1"
},
"children": [
{
"id": "cmisbzzri00fa19dd3gwgbr7j",
"routeId": "cmisbzzri00f619ddt8zb8j4j",
"moleculeId": "u9uujarw6spmcy8bgi8dj7f5",
"parentId": "cmisbzzri00f819ddvnv2spt3",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "u9uujarw6spmcy8bgi8dj7f5",
"inchikey": "UCCUXODGPMAHRL-UHFFFAOYSA-N",
"smiles": "Brc1ccc(I)cc1"
},
"children": []
},
{
"id": "cmisbzzrj00fb19ddqryyn3te",
"routeId": "cmisbzzri00f619ddt8zb8j4j",
"moleculeId": "lphrimn4c3u3rpamgzcb0hdt",
"parentId": "cmisbzzri00f819ddvnv2spt3",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lphrimn4c3u3rpamgzcb0hdt",
"inchikey": "JCDAUYWOHOLVMH-UHFFFAOYSA-N",
"smiles": "OB(O)c1cc2ccccc2c2ccccc12"
},
"children": []
}
]
},
{
"id": "cmisbzzri00f919ddnnh976x0",
"routeId": "cmisbzzri00f619ddt8zb8j4j",
"moleculeId": "dtju5e0s1obamr94c3pfvryl",
"parentId": "cmisbzzri00f719dd53mr5o1y",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dtju5e0s1obamr94c3pfvryl",
"inchikey": "NHDIQVFFNDKAQU-UHFFFAOYSA-N",
"smiles": "CC(C)OB(OC(C)C)OC(C)C"
},
"children": []
}
]
}
}