Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1nc(-n2c(C)ccc2C)nc(CCCCCCCCCCOCc2ccccc2)c1OCc1ccccc1
InChiKey
RKACIEOFFYFIOP-UHFFFAOYSA-N
Route Content Hash
7b30c1cf6480a07cf5bf13b5262824ae23f55f92dc769f6925e4a58ae0493fb6
Route Signature
67992a1d274d8e883e506859a68b1dd765df94cdf1e20413ca77f9c91558ac8a
Synthesis route with 2 steps (convergent)
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Route tree structure (JSON format)
{
"route": {
"id": "cmisc07nx00hj5iddsk4788mk",
"signature": "67992a1d274d8e883e506859a68b1dd765df94cdf1e20413ca77f9c91558ac8a",
"contentHash": "7b30c1cf6480a07cf5bf13b5262824ae23f55f92dc769f6925e4a58ae0493fb6",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisc07nx00hi5iddmh6ymykm",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-06679",
"moleculeId": "h7dsl5f83kezckqcfvoag8z6",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "h7dsl5f83kezckqcfvoag8z6",
"inchikey": "RKACIEOFFYFIOP-UHFFFAOYSA-N",
"smiles": "Cc1nc(-n2c(C)ccc2C)nc(CCCCCCCCCCOCc2ccccc2)c1OCc1ccccc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07ny00hk5idd3apdkkfb",
"routeId": "cmisc07nx00hj5iddsk4788mk",
"moleculeId": "h7dsl5f83kezckqcfvoag8z6",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08952025B2;0198;1576355\",\"rsmi\":\"Br[CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][CH2:20][O:21][CH2:22][c:23]1[cH:24][cH:25][cH:26][cH:27][cH:28]1.[CH3:1][c:2]1[cH:3][cH:4][c:5]([CH3:6])[n:7]1-[c:8]1[n:9][c:10]([CH3:11])[c:29]([O:30][CH2:31][c:32]2[cH:33][cH:34][cH:35][cH:36][cH:37]2)[c:38]([CH3:39])[n:40]1>C1CCOC1.CCCCC.[Li]CCCC>[CH3:1][c:2]1[cH:3][cH:4][c:5]([CH3:6])[n:7]1-[c:8]1[n:9][c:10]([CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][CH2:20][O:21][CH2:22][c:23]2[cH:24][cH:25][cH:26][cH:27][cH:28]2)[c:29]([O:30][CH2:31][c:32]2[cH:33][cH:34][cH:35][cH:36][cH:37]2)[c:38]([CH3:39])[n:40]1\"}",
"molecule": {
"id": "h7dsl5f83kezckqcfvoag8z6",
"inchikey": "RKACIEOFFYFIOP-UHFFFAOYSA-N",
"smiles": "Cc1nc(-n2c(C)ccc2C)nc(CCCCCCCCCCOCc2ccccc2)c1OCc1ccccc1"
},
"children": [
{
"id": "cmisc07ny00hl5iddb3ngfvn9",
"routeId": "cmisc07nx00hj5iddsk4788mk",
"moleculeId": "cemllg3bh5ccqqy2kynel0kq",
"parentId": "cmisc07ny00hk5idd3apdkkfb",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08952025B2;0186;1576350\",\"rsmi\":\"Br[CH2:12][c:13]1[cH:14][cH:15][cH:16][cH:17][cH:18]1.[Br:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][OH:11]>C1CCOC1.[HH].[Na+]>[Br:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][O:11][CH2:12][c:13]1[cH:14][cH:15][cH:16][cH:17][cH:18]1\"}",
"molecule": {
"id": "cemllg3bh5ccqqy2kynel0kq",
"inchikey": "GAWPLFRGGVSXPU-UHFFFAOYSA-N",
"smiles": "BrCCCCCCCCCOCc1ccccc1"
},
"children": [
{
"id": "cmisc07ny00hn5idd0ln8i6w7",
"routeId": "cmisc07nx00hj5iddsk4788mk",
"moleculeId": "kgxan25tcknnybn1tgn8d2zi",
"parentId": "cmisc07ny00hl5iddb3ngfvn9",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "kgxan25tcknnybn1tgn8d2zi",
"inchikey": "AGEZXYOZHKGVCM-UHFFFAOYSA-N",
"smiles": "BrCc1ccccc1"
},
"children": []
},
{
"id": "cmisc07nz00ho5iddtxh9tgto",
"routeId": "cmisc07nx00hj5iddsk4788mk",
"moleculeId": "ckq1nw5d25zkozc8pjzucx87",
"parentId": "cmisc07ny00hl5iddb3ngfvn9",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ckq1nw5d25zkozc8pjzucx87",
"inchikey": "USJDOLXCPFASNV-UHFFFAOYSA-N",
"smiles": "OCCCCCCCCCBr"
},
"children": []
}
]
},
{
"id": "cmisc07ny00hm5iddmtrqiv6w",
"routeId": "cmisc07nx00hj5iddsk4788mk",
"moleculeId": "tji68owx5up9erunevs5zy92",
"parentId": "cmisc07ny00hk5idd3apdkkfb",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08952025B2;0196;1576354\",\"rsmi\":\"Br[CH2:14][c:15]1[cH:16][cH:17][cH:18][cH:19][cH:20]1.[CH3:1][c:2]1[cH:3][cH:4][c:5]([CH3:6])[n:7]1-[c:8]1[n:9][c:10]([CH3:11])[c:12]([OH:13])[c:21]([CH3:22])[n:23]1>C1CCOC1.O.[HH].[Na+]>[CH3:1][c:2]1[cH:3][cH:4][c:5]([CH3:6])[n:7]1-[c:8]1[n:9][c:10]([CH3:11])[c:12]([O:13][CH2:14][c:15]2[cH:16][cH:17][cH:18][cH:19][cH:20]2)[c:21]([CH3:22])[n:23]1\"}",
"molecule": {
"id": "tji68owx5up9erunevs5zy92",
"inchikey": "GVMVRAQKMTXMEB-UHFFFAOYSA-N",
"smiles": "Cc1nc(-n2c(C)ccc2C)nc(C)c1OCc1ccccc1"
},
"children": [
{
"id": "cmisc07nz00hp5iddvhfz2en7",
"routeId": "cmisc07nx00hj5iddsk4788mk",
"moleculeId": "kgxan25tcknnybn1tgn8d2zi",
"parentId": "cmisc07ny00hm5iddmtrqiv6w",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "kgxan25tcknnybn1tgn8d2zi",
"inchikey": "AGEZXYOZHKGVCM-UHFFFAOYSA-N",
"smiles": "BrCc1ccccc1"
},
"children": []
},
{
"id": "cmisc07nz00hq5idd097jac9q",
"routeId": "cmisc07nx00hj5iddsk4788mk",
"moleculeId": "e82a5jtwlravwrl2j26bze4e",
"parentId": "cmisc07ny00hm5iddmtrqiv6w",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "e82a5jtwlravwrl2j26bze4e",
"inchikey": "CMKGLFYNJQQBHI-UHFFFAOYSA-N",
"smiles": "Cc1nc(-n2c(C)ccc2C)nc(C)c1O"
},
"children": []
}
]
}
]
}
}