Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COCC1(COc2c(-c3cccc4c3CCC4=O)ccc(OC)c2OCC2CC2)COC1
InChiKey
SRCWHSXUBBZFMJ-UHFFFAOYSA-N
Route Content Hash
ab3b1229cdaa504ec54804852017dec31a24adb0aefa8c560995f4c2ef1a27d7
Route Signature
c7f976c112e2336eabd61f337e9bfcb8295e12e79cffdc859cd9af3f891d7493
Synthesis route with 2 steps (convergent)
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Route tree structure (JSON format)
{
"route": {
"id": "cmisc07jg003f5iddjnukwdpb",
"signature": "c7f976c112e2336eabd61f337e9bfcb8295e12e79cffdc859cd9af3f891d7493",
"contentHash": "ab3b1229cdaa504ec54804852017dec31a24adb0aefa8c560995f4c2ef1a27d7",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisc07jg003e5iddcil02kc1",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-09812",
"moleculeId": "pcu94y2o99ofsttkp74cwb48",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "pcu94y2o99ofsttkp74cwb48",
"inchikey": "SRCWHSXUBBZFMJ-UHFFFAOYSA-N",
"smiles": "COCC1(COc2c(-c3cccc4c3CCC4=O)ccc(OC)c2OCC2CC2)COC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07jg003g5idd263vtk6u",
"routeId": "cmisc07jg003f5iddjnukwdpb",
"moleculeId": "pcu94y2o99ofsttkp74cwb48",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09051290B2;1212;1626618\",\"rsmi\":\"Br[CH2:5][C:4]1([CH2:3][O:2][CH3:1])[CH2:30][O:31][CH2:32]1.[OH:6][c:7]1[c:8](-[c:9]2[c:10]3[c:15]([cH:16][cH:17][cH:18]2)[C:13](=[O:14])[CH2:12][CH2:11]3)[cH:19][cH:20][c:21]([O:22][CH3:23])[c:24]1[O:25][CH2:26][CH:27]1[CH2:28][CH2:29]1>CC#N.O=C(O)O.[K+].[K+]>[CH3:1][O:2][CH2:3][C:4]1([CH2:5][O:6][c:7]2[c:8](-[c:9]3[c:10]4[c:15]([cH:16][cH:17][cH:18]3)[C:13](=[O:14])[CH2:12][CH2:11]4)[cH:19][cH:20][c:21]([O:22][CH3:23])[c:24]2[O:25][CH2:26][CH:27]2[CH2:28][CH2:29]2)[CH2:30][O:31][CH2:32]1\"}",
"molecule": {
"id": "pcu94y2o99ofsttkp74cwb48",
"inchikey": "SRCWHSXUBBZFMJ-UHFFFAOYSA-N",
"smiles": "COCC1(COc2c(-c3cccc4c3CCC4=O)ccc(OC)c2OCC2CC2)COC1"
},
"children": [
{
"id": "cmisc07jh003h5iddbt882bdi",
"routeId": "cmisc07jg003f5iddjnukwdpb",
"moleculeId": "atm40r7czjjbw351q2h5dlgd",
"parentId": "cmisc07jg003g5idd263vtk6u",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09051290B2;0802;1626456\",\"rsmi\":\"I[CH3:1].[OH:2][CH2:3][C:4]1([CH2:5][Br:6])[CH2:7][O:8][CH2:9]1>C1CCOC1.[HH].[Na+]>[CH3:1][O:2][CH2:3][C:4]1([CH2:5][Br:6])[CH2:7][O:8][CH2:9]1\"}",
"molecule": {
"id": "atm40r7czjjbw351q2h5dlgd",
"inchikey": "IFPUCAPMHNKSFX-UHFFFAOYSA-N",
"smiles": "COCC1(CBr)COC1"
},
"children": [
{
"id": "cmisc07jh003j5idd47i6htvi",
"routeId": "cmisc07jg003f5iddjnukwdpb",
"moleculeId": "qfctl7qc4jcrfmkz2e4estin",
"parentId": "cmisc07jh003h5iddbt882bdi",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qfctl7qc4jcrfmkz2e4estin",
"inchikey": "INQOMBQAUSQDDS-UHFFFAOYSA-N",
"smiles": "CI"
},
"children": []
},
{
"id": "cmisc07jh003k5idd17f62qat",
"routeId": "cmisc07jg003f5iddjnukwdpb",
"moleculeId": "s71u48n5y3qr51powwu4byhg",
"parentId": "cmisc07jh003h5iddbt882bdi",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "s71u48n5y3qr51powwu4byhg",
"inchikey": "SESXZSLSTRITGO-UHFFFAOYSA-N",
"smiles": "OCC1(CBr)COC1"
},
"children": []
}
]
},
{
"id": "cmisc07jh003i5iddscttbbtx",
"routeId": "cmisc07jg003f5iddjnukwdpb",
"moleculeId": "im7ugt8e1rh0tq0iqydp0c84",
"parentId": "cmisc07jg003g5idd263vtk6u",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09051290B2;1195;1626612\",\"rsmi\":\"COC[O:11][c:10]1[c:4]([O:5][CH2:6][CH:7]2[CH2:8][CH2:9]2)[c:3]([O:2][CH3:1])[cH:24][cH:23][c:12]1-[c:13]1[c:14]2[c:19]([cH:20][cH:21][cH:22]1)[C:17](=[O:18])[CH2:16][CH2:15]2>CO.Cl>[CH3:1][O:2][c:3]1[c:4]([O:5][CH2:6][CH:7]2[CH2:8][CH2:9]2)[c:10]([OH:11])[c:12](-[c:13]2[c:14]3[c:19]([cH:20][cH:21][cH:22]2)[C:17](=[O:18])[CH2:16][CH2:15]3)[cH:23][cH:24]1\"}",
"molecule": {
"id": "im7ugt8e1rh0tq0iqydp0c84",
"inchikey": "YBSKPWUBBQDEFY-UHFFFAOYSA-N",
"smiles": "COc1ccc(-c2cccc3c2CCC3=O)c(O)c1OCC1CC1"
},
"children": [
{
"id": "cmisc07jh003l5iddm9su7rmq",
"routeId": "cmisc07jg003f5iddjnukwdpb",
"moleculeId": "deloa95oporm5h0on0pqtggu",
"parentId": "cmisc07jh003i5iddscttbbtx",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "deloa95oporm5h0on0pqtggu",
"inchikey": "UPVZCKBOKJEYCQ-UHFFFAOYSA-N",
"smiles": "COCOc1c(-c2cccc3c2CCC3=O)ccc(OC)c1OCC1CC1"
},
"children": []
}
]
}
]
}
}